Publications

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A list of papers concerning the development of OpenMX and its applications.

The number of papers published every year can be seen here.

1. Experimental and theoretical studies on the interaction of finasteride with chitosan-based nanoniosomes

   M. Pishnamazi, S. M. Dhiaa, R. Emadi, S. A. Shahrtash, M. R. Jamali, J. Kaur, and A. Soltani, Journal of Molecular Structure , 137524 (2024).

2. Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A DFT study of the B800 part

   L. V. Begunovich, E. A. Kovaleva, M. M. Korshunov, and V. F. Shabanov, Elsevier Journal of Photochemistry and Photobiology A: Chemistry , 115454 (2024).

3. Fe-Ni based alloys as rare-earth free gap permanent magnets

   T. Ochirkhuyag, D. Tuvshin, T. Tsevelmaa, S. C. Hong, Kh. Odbadrakh, and D. Odkhuu, Acta Materialia 268, 119755 (2024).

4. Changes in molecular conformation and electronic structure of DNA under ¹²C ions based on first-principles calculations

   T. Sekikawa, Y. Matsuya, B. Hwang, M. Ishizaka, H. Kawai, Y. Ono, T. Sato, and T. Kai, Nuclear Instruments and Methods in Physics Research B 548, 165231 (2024).

5. Irida-graphyne: A promising material for optoelectronic applications

   R. Majidi, Materials Today Communications 38, 107641 (2024).

6. Significantly enhanced thermoelectric performance of interstitial N-doped graphene: A density functional theory study

   D. N. Rositawati, E. Widianto, A. Lukmantoro, M. A. U. Absor, Sholihun, K. Triyana, and I. Santoso, Physica B: Physics of Condensed Matte, 415711 (2024).

7. Electric Field Control of Anisotropic Rashba Splitting in Janus Chromium Dichalcogenide Monolayers: A Computational Study based on Density Functional Theory

   M. Anshory, Y. Darojat, and Y. Affandi, Jurnal Teori dan Aplikasi Fisika 12, (2024).

8. Hydrogen bonding in glassy trehalose–water system: Insights from density functional theory and molecular dynamics simulations

   V. Kocherbitov, D. Music, and V. Veryazov, J. Chem. Phys. 160, 084504 (2024).

9. A first-principles investigation of the electronic, dielectric, and optical properties of two-dimensional (2D) monolayer transition metal dichlorides

   V. Kumar, H. Jeon, P. Kumar, and J. S. Gwag, Indian Journal of Physics, (2024).

10. Prediction of a kagome topological superconducting family: XB₃ (X=Ni, Pd)

    P.-C. Xiao, L. Yang, H.-Y. Lu, N. Hao, and P. Zhang, Phys. Rev. B 109, 054506 (2024).

11. Segregation of Al and its effect on coercivity in Nd-Fe-B

    X. B. Liu and I. C. Nlebedim, AIP Advances 14, 015030 (2024).

12. Highly parallelizable electronic transport calculations in periodic rhodium and copper nanostructures

    B. Feldman, S. Zhu, and S. Dunham, J. Phys.: Condens. Matter 36, 155901 (2024).

13. Lateral junctions of transition metal dichalcogenides as ballistic channels for straintronic applications

    S. Dechamps, V.-H. Nguyen, and J.-C. Charlier, Nanotechnology, (2024).

14. Strain-induced specific orbital control in a Heusler alloy-based interfacial multiferroics

    J. Okabayashi, T. Usami, A. M. Yatmeidhy, Y. Murakami, Y. Shiratsuchi, R. Nakatani, Y. Gohda, and K. Hamaya, NPG Asia Materials 16, Article number: 3 (2024).

15. Interlayer magnetic interactions and ferroelectricity in π/3-twisted CrX₂ (X = Se, Te) bilayers

    W. Yang, X. Yang, M. Li, L. Hu, and F. Zheng, Appl. Phys. Lett. 124, 021901 (2024).

16. Probable chronic pain, brain structure, and Alzheimer’s plasma biomarkers in older men

    T. R. Bell, C. E. Franz, L. T. Eyler, C. Fennema-Notestine, O. K. Puckett, S. M. Dorros, M. S. Panizzon, R. C. Pearce, D. J. Hagler, M. J. Lyons, A. Beck, J. A. Elman, and W. S. Kremen, The Journal of Pain, (2024).

17. Nanotube ferroelectric tunnel junctions with an ultrahigh tunneling electroresistance ratio

    J.-L. Wang, Y.-F. Zhao, W. Xu, J.-D. Zheng, Y.-P. Shao, W.-Y. Tong, and C.-G. Duan, Mater. Horiz. , (2024).

18. Strain-Induced Nontrivial Topology and a Negative Poisson’s Ratio in the Sn₂BN Monolayer

    K. Shi, D. Zhao, S. Li, W. Ji, C. Zhang, and P. Wang, ACS Appl. Electron. Mater., (2024).

19. Electronic and Optical Properties of Two-Dimensional Janus Sn0.5ge0.5s Monolayer

    M. R. Ebrahimi, A. Banjafar, and T. Vazifehshenas, SSRN , (2023).

20. Spin Filtering Properties of Structures Based on Stanene and Bismuthene Nanoribbons with Magnetism

    E. Akhoundi, M. Houssa, and A. Afzalian, Research Square 1, (2023).

21. Configuration sampling in multi-component multi-sublattice systems enabled by ab initio Configuration sampling toolkit (abICS)

    S. Kasamatsu, Y. Motoyama, K. K. Yoshimi, and T. Aoyama, Science and Technology of Advanced Materials: Methods, Article: 2284128 (2023).

22. Photo-Induced Fermi Level Modulation of Graphene FETs: Expression Mechanism and Potential as Chemical Sensors

    Y. Sugizaki, Y. Nishida, A. Yuzawa, M. Nagai, H. Miki, H. Hamasaki, K. Motai, Y. Hayamizu, M. Tabata, Y. Miyahara, A. Isobayashi, H. Shibata, and H. Tomizawa, 2023 IEEE Nanotechnology Materials and Devices Conference (NMDC), (2023).

23. Anisotropic properties of two-dimensional (2D) tin dihalide (SnX₂, X = Cl, Br, I) monolayer binary materials

    V. Kumar, H. Jeon, P. Kumar, L. G. Trung, R. Ahuja, and J. S. Gwag, Journal of Physics: Condensed Matter 36, 115701 (2023).

24. Temperature-dependence on thermal electric conductivity in FeCl₂ monolayer with biaxial strain

    T. B. Prayitno, Y. P. Sarwono, E. Budi, M. A. Abdillah1, and M. C. Kartika, J. Phys.: Conf. Ser. 2672, 012009 (2023).

25. Calculation of Seebeck coefficient and thermal electric conductivity in single-layer NiI₂ with LDA+U method

    T. B Prayitno, E. Budi, F. A. Riyanto, and A. Jaelani, J. Phys.: Conf. Ser. 2672, 012010 (2023).

26. Interlayer Charge Transport in 2D Lead Halide Perovskites from First Principles

    W. Li, S. Giannini, C. Quarti, Z. Hou, O. V. Prezhdo, and D. Beljonne, J. Chem. Theory Comput., (2023).

27. Unidirectional Nano-modulated Binding and Electron Scattering in Epitaxial Borophene

    S. Kamal, I. Seo, P. Bampoulis, M. Jugovac, C. A. Brondin, T. O. Menteş, I. Š. Janković, A. V. Matetskiy, P. Moras, P. M. Sheverdyaeva, T. Michely, A. Locatelli, Y. Gohda, M. Kralj, and M. Petrović, ACS Appl. Mater. Interfaces 15, 57890–57900 (2023).

28. Mechanochemical Synthesis of Non-Solvated Dialkylalumanyl Anion and XPS Characterization of Al(I) and Al(II) Species

    S. Kurumada, R. Yamanashi, K. Sugita, K. Kubota, H. Ito, S. Ikemoto, C. Chen, T. Moriyama, S. Muratsugu, M. Tada, T. Koitaya, T. Ozaki, and M. Yamashita, Chem.Eur. J., e202303073 (2023).

29. Dependence of electronic properties on Coulomb repulsion and electric field in single layer FeI₂

    T. B. Prayitno, E. Budi, B. Nuryasin, M. A. Abdillah, and M. C. Kartika, J. Phys.: Conf. Ser. 2582, 012014 (2023).

30. Thermoelectric conductivity of monolayer FeCl2 under LDA+U

    T. B. Prayitno, E. Budi, B. Nuryasin, M. A. Abdillah, and M. C. Kartika, J. Phys.: Conf. Ser. 2582, 012013 (2023).

31. Origin of Giant Rashba Effect in Graphene on Pt/SiC

    A. A. Rybkina, A. A. Gogina, A. V. Tarasov, Y. Xin, V. Yu. Voroshnin, D. A. Pudikov, I. I. Klimovskikh, A. E. Petukhov, K. A. Bokai, C. Yuan, Z. Zhou, A. M. Shikin, and A. G. Rybkin, Symmetry 15, 2052 (2023).

32. Thermoelectric Effect in Kagome Lattice Enhanced at Van Hove Singularities

    K. Shibata, N. Yamaguchi, H. Sawahata, and F. Ishii, J. Phys. Soc. Jpn. 92, 124704 (2023).

33. Evaluation Model and Performance Analysis of NIC Aggregations in Containerized Private Clouds

    A. M. Maliszewski, D. Griebler, E. Roloff, R. da Rosa Righi, P. O. A. Navaux, 2023 International Symposium on Computer Architecture and High Performance Computing Workshops (SBAC-PADW), 101-107 (2023).

34. Comparative Study of δ-Graphdiyne and δ-Graphyne: Insights into Structural Stability and Electronic and Optical Properties

    R. Majidi and A. I. Ayesh, J. Phys. Chem. C 127, 22234–22240 (2023).

35. Density Functional Theory Calculations for Materials with Complex Structures

    A. Nakata and Y. Morikawa, Hyperordered Structures in Materials, (2023).

36. Conflicting primary and secondary properties of thermoelectric devices – A case study on the thermomechanical behavior of ZrNiSn

    D. Music, S. Khayyamifar, and J. Hektor, Computational Materials Science 230, 112530 (2023).

37. First-principles calculations to investigate the dielectric and optical anisotropy in two-dimensional monolayer calcium and magnesium difluorides in the vacuum ultraviolet

    V. Kumar, R. Kumar Mishra, H. Jeon, P. Kumar, R. Ahuja, and J. S. Gwag, Journal of Physics and Chemistry of Solids 181, 111482 (2023).

38. Emerging Nontrivial Topology in Ultrathin Films of Rare-Earth Pnictides

    D. Q. Ho, R. Hu, D. Q. To, G. W. Bryant, and A. Janotti, ACS Nano 17, 20991–20998 (2023).

39. Enhanced sensing performance of armchair stanene nanoribbons for lung cancer early detection using an electric field

    M. Mashhadbani and E. Faizabadi, Phys. Chem. Chem. Phys. 25, 29459-29474 (2023).

40. Transferable equivariant graph neural networks for the Hamiltonians of molecules and solids

    Y. Zhong, H. Yu, M. Su, X. Gong, and H. Xiang, npj Computational Materials 9, Article number: 182 (2023).

41. F4. THE GENETIC STRUCTURE OF ANXIETY DISORDERS AND MAJOR DEPRESSIVE DISORDER: EXAMINING THE DISTRESS AND FEAR MODEL USING TWIN AND GENOMIC METHODS

    G. Morneau-Vaillancourt, S. Bristow, H. Davies, M. Davies, T. McGregor, C. Lockhart, O. Oginni, E. Palaiologou, M. Skelton, A. ter Kuile, E. J. Thompson, K. Thompson, J. Zvrskovec, G. Breen, and T. Eley, European Neuropsychopharmacology 75, S222 (2023).

42. Low hydrogen coverage Z₂ topological phase transition in plumbene

    M. Dowlatabadi, M. Modarresi, M. Rezaei Roknabadi, and A. Mogulkoc, Solid State Communications 371, 115238 (2023).

43. Unveiling the origin of the large coercivity in (Nd, Dy)-Fe-B sintered magnets

    X. Tang, J. Li, H. Sepehri-Amin, A. Bolyachkin, A. Martin-Cid, S. Kobayashi, Y. Kotani, M. Suzuki, A. Terasawa, Y. Gohda, T. Ohkubo, T. Nakamura, and K. Hono, NPG Asia Materials 15, Article number: 50 (2023).

44. Topological phase transition in the antiferromagnetic topological insulator MnBi₂Te₄ from the point of view of axion-like state realization

    A. M. Shikin, T. P. Estyunina, A. V. Eryzhenkov, N. L. Zaitsev, and A. V. Tarasov, Sci Rep. 13, 16343 (2023).

45. Simulation of Hydrogen and Oxygen Adsorption on Palladium Nanoparticles Located on a Graphite Substrate with Various Defects

    E. I. Rudenkoa, N. V. Dohlikovaa, A. K. Gatina, S. Y. Sarvadiya, and M. V. Grishin, Russian Journal of Physical Chemistry B 17, 845–852 (2023).

46. Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses

    P. Lin, X. Ren, X. Liu, and L. He, WIREs Comput Mol Sci. 14, e1687 (2023).

47. Structural and Electronic Properties of SmGaGe₂O₇ Studied by First Principles Methods

    A. V. Baglova, and L. S. Khoroshko, Inorg Mater 59, 3–9 (2023).

48. Temperature and p-doping dependence of the power factor in SnS: The role of crystalline symmetry

    C. I. Zandalazini, E. A. Albanesi, and M. I. Oliva, Physica B: Condensed Matter 665, 414994 (2023).

49. First-Principles Study of Twin 4–8 Graphene in Carbon and Boron Nitride Nanostructures: Implications for Mechanical and Optoelectronic Nanodevices

    R. Majidi, ACS Appl. Nano Mater., (2023).

50. First-principles atomic level stresses: application to a metallic glass under shear

    I. Lobzenko, T. Tsuru, Y. Shiihara, and T. Iwashita, Mater. Res. Express 10, 085201 (2023).

51. Study of In-Plane and Interlayer Interactions During Aluminum Fluoride Intercalation in Graphite: Implications for the Development of Rechargeable Batteries

    S. J. Rodríguez, A. E. Candia, I. Stanković, M. C.G. Passeggi Jr., and G. D. Ruano, ACS Appl. Nano Mater. 6, 16977–16985 (2023).

52. A first-principles study of 3d transition-metal atoms embedded monolayer B₃O₃

    R. Majidi, Appl. Phys. A 129, 641 (2023).

53. Electronic and optical properties of two-dimensional perovskite materials in DJ and RP phases: density functional theory approach

    N. Fathalizadeh, S. Shojaei, and S. Ahmadi‑Kandjani, Optical and Quantum Electronics 55, 950 (2023).

54. Controllable Chirality and Band Gap of Quantum Anomalous Hall Insulators

    Z. Xu, W. Duan, and Y. Xu, Nano Lett. 23, 305 (2023).

55. Two-dimensional (2D) MT₂ (M = Ba, Hf, Si, Sr and T = F, O) monolayers for possible electronic and optoelectronic applications

    V. Kumar, H. Jeon, P. Kumar, R. Ahuja, and J. S. Gwag, Opt Quant Electron 55, 893 (2023).

56. Corrosion protection performance of Laurhydrazide N′-propan-3-one (LHP) adsorbed on zinc surface: A DFT-MD simulation investigation

    A. Rahmanzadeh, M. Rezvani, M. D. Ganji, and M. T. Moghim Materials Today Communications 36, 106946 (2023).

57. Anharmonic and glass-like phonon transport in the Tetrahedrite-manner Ag₆Si₆Sn₄P₁₂

    M. Miyata and M. Koyano, Computational Materials Science 227, 112258 (2023).

58. Exploring the mechanisms of catalytic performance enhancement for HER and OER on nickel film by incorporating antimony atoms: DFT study and experimental validation

    H. S. Gugtapeh and M. Rezaei, Surfaces and Interfaces 40, 103125 (2023).

59. Structural, magnetic and electronic properties of L2₁-ordered Ru_2–xMn_1+xAl Heusler alloy thin films

    K. E. Siewierska, H. Kurt, B. Shortall, A. Jha, N. Teichert, G. Atcheson, M. Venkatesan, J. M. D. Coey, Z. Gercsi, and K. Rode, Journal of Magnetism and Magnetic Materials 579, 170853 (2023).

60. Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular dynamic simulation

    M. Mohammadzaheri, S. Jamehbozorgi, M. D. Ganji, M. Rezvani, and Z. Javanshir, Phys. Chem. Chem. Phys. 25, 21492-21508 (2023).

61. Tuning the conductance of carbon rings with impurities and electric fields

    C. Rojas, A. León, M. Pacheco, L. Chico, and P. A. Orellana, RSC Adv. 13, 22358-22366 (2023).

62. Evolution of Mn_1-xGe_xBi₂Te₄ Electronic Structure under Variation of Ge Content

    T. P. Estyunina, A. M. Shikin, D. A. Estyunin, A. V. Eryzhenkov, I. I. Klimovskikh, K. A. Bokai, V. A. Golyashov, K. A. Kokh, O. E. Tereshchenko, S. Kumar, K. Shimada, and A. V. Tarasov, Nanomaterials 13, 2151 (2023).

63. Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering

    L. Patterer, P. Ondračka, D. Bogdanovski, S. Mráz, S. K. Aghda, P. J. Pöllmann, Y.-P. Chien, and J. M. Schneider, Adv. Mater. Interfaces 10, 2300215 (2023).

64. Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals

    P. A. T. Olsson, I. Awala, J. Holmberg-Kasa, A. M. Krause, M. Tidefelt, O. Vigstrand, and D. Music, Materials 16, 5032 (2023).

65. Diboron-porphyrin monolayer: a cathode material for aluminum-ion batteries

    R. Majidi and A. I. Ayesh, Applied Physics A 129, 536 (2023).

66. Investigation on Seebeck coefficient of FeCl₂ monolayer with LDA+U approach

    T. B. Prayitno, Y. P. Sarwono, M. A. Abdillah, and M. C. Kartika, J. Phys.: Conf. Ser. 2596, 012026 (2023).

67. Influence of Structural Parameters on the Electronic Structure of Topological Surface States in MnBi₂Te₄

    A. M. Ito, A. Takayama, and Y. Toda, Japanese Journal of Applied Physics 62, SL1012 (2023).

68. Hinge-like Co₂S₃ and Co₂Te₃ Nanosheets: Promising Two-Dimensional Optical, Thermoelectric, and Spintronic Materials

    Z. Moradi, M. Vaezzadeh, and M. Saeidi, J. Phys. Chem. C 127, 12243–12252 (2023).

69. Brief notes of implementation of generalized bloch theorem in FCC iron through a linear combination of pseudo-atomic orbital method

    T. Budi Prayitno, R. Fahdiran, and Sunaryo, AIP Conf. Proc. 2614, 050021 (2023).

70. Impact of electric field on magnon dispersion in passivated zigzag graphene nanoribbon

    T. B. Prayitno, E. Budi, R. Fahdiran, and Sunaryo, AIP Conf. Proc. 2614, 050020 (2023).

71. Magnetic properties of Nd₆Fe₁₃Cu single crystals

    J. Liu, R. Xie, A. Aubert, L. Schäfer, H. Zhang, O. Gutfleisch, K. Skokov, Appl. Phys. Lett. 122, 242402 (2023).

72. High accuracy interatomic potential model for binary collision approximation and its application into sputtering yield estimation for amorphous carbon

    A. M. Ito, A. Takayama, and Y. Toda, Japanese Journal of Applied Physics 62, SL1012 (2023).

73. Full charge incorporation in ab initio simulations of two-dimensional semiconductor-based devices

    R. Duflou, M. Houssa, and A. Afzalian, J Comput Electron 22, 100309 (2023).

74. Origin of Unexpected Ir3+ in a Superconducting Candidate Sr₂IrO₄ System Analyzed by Photoelectron Holography

    R. Horie, T, Matsushita, S. Kawamura, T. Hase, K. Horigane, H. Momono, S. Takeuchi, M. Tanaka, H. Tomita, Y. Hashimoto, K. Kobayashi, Y. Haruyama, H. Daimon, Y. Morikawa, M. Taguchi,and J. Akimitsu, Inorg. Chem. 62, 10897–10904 (2023).

75. Spin-selective contact type and strong Fermi level pinning at CrI₃/metal interface

    Z. Tang, Q. Gong, and M. Yi, Materials Today Nano 22, 100309 (2023).

76. General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian

    X. Gong, H. Li, N. Zou, R. Xu, W. Duan, and Y. Xu, Nature Communications 14, 2848 (2023).

77. Anomalous optical properties of bismuth ultrathin film using spectroscopic ellipsometry in the visible - Ultraviolet range

    R. M. Kaloari, E. Widianto, I K. A. P. Dana, A. Lukmantoro, E. Suharyadi, T. Kato, S. Iwata, M．A. U. Absor, and I. Santoso, Thin Solid Films 773, 139825 (2023).

78. Pressure-Dependent Magnetic Properties of Quasi-2D Cr2Si2Te6 and Mn3Si2Te6

    Rubyann Olmos, Po-Hao Chang*, Prakash Mishra, Rajendra R. Zope, Tunna Baruah, Yu Liu, Cedomir Petrovic, and Srinivasa R. Singamaneni, Thin Solid Films 773, 139825 (2023).

79. Ion kinetic energy- and ion flux-dependent mechanical properties and thermal stability of (Ti,Al)N thin films

    S. K. Aghda, D. M. Holzapfel, D. Music, Y. Unutulmazsoy, S. Mraz, D. Bogdanovski, G. Fidanboy, M. Hans, D. Primetzhofer, A. S. J. Mendez, A Anders, and J. M. Schneider, Acta Materialia 250, 118864 (2023).

80. Application of T₄,₄,₄-graphyne for anode of Na-ion battery: first principle theoretical study

    R. Majidi and A. I. Ayesh, Molecular Simulation49, 1044 (2023).

81. Gas sensing selectivity of SnO₂-xNiO sensors for homogeneous gases and its selectivity mechanism: Experimental and theoretical studies

    X.-T. Yin, D. Dastan, F. Gity, J. Li, Z. Shi, N. D. Alharbi, Y. Liu, X.-M. Tan, X.-C. Gao, X.-G. Ma, L. Ansari, Sensors and Actuators: A. Physical 354, 114273 (2023).

82. Atomic Stress State Inside fcc and bcc Random Alloys: A First-Principles Approach

    Y. Shiihara, Y. Itai, I. Lobzenko, and T. Tsuru, Sec. Computational Materials Science 9, 895626 (2023).

83. First-principles study of electronic properties of multilayer palgraphyne and BN palgraphyne-like sheets

    R. Majidi, Chemical Physics 569, 111874 (2023).

84. Effect of Co substitution on ferrimagnetic Heusler compound Mn3Ga

    Q. A. T. Nguyen, T. H. Ho, M.-H. Jung, S. H. Rhim, Current Applied Physics 49, 78-82 (2023).

85. Strain-induced magnetic anisotropy in Heusler alloys studied from first principles

    A. Yatmeidhy and Y. Gohda, Appl. Phys. Express 16, 0533001 (2023).

86. Fabrication of MoS2/Bi2S3 heterostructure for photocatalytic degradation of Metronidazole and Cefalexin and antibacterial applications under NIR light: experimental and theoretical approach

    H. Pasdar, N. E. Fard, and M. Rezvani, Applied Physics A 129, article number 380 (2023).

87. Seebeck-induced anomalous Nernst effect in van der Waals MnBi₂Te₄ layers

    Y. Morishima, N. Yamaguchi, H. Sawahata, and F. Ishii, Appl. Phys. Express 16, 043003 (2023).

88. Causal structure of interacting Weyl fermions in condensed matter systems

    W.-C. Chiu, G. Chang, G. Macam, I. Belopolski, S.-M. Huang, R. Markiewicz, J.-X. Yin, Z.-J. Cheng, C.-C. Lee, T.-R. Chang, F.-C. Chuang, S.-Y. Xu, H. Lin, M. Z. Hasan, and A. Bansil, Nature Communications 14, 2228 (2023).

89. Magnetic Ordering in TlGa_1-xFexSe2 Dilute Magnetic Semiconductors with Various Fe Dilution Ratios

    S. Gökçe, T. Mammadov, A. Najafov, S. Berber, F. Mikailzade, and M. Seyidov, Appl Magn Reson 54, 535 (2023).

90. Tuning electronic properties and contact type in van der Waals hete

    M. R. Ebrahimi and T. Vazifehshenas, Applied Surface Science 616, 156489 (2023).

91. Tc doping in V₂O₅ as an Li-ion battery cathode to enhance the electrochemical performance: A first-principles study

    M. Vejdanihemmat and H. Salehi, Journal of Solid State Electrochemistry , (2023).

92. Prediction of wide-gap topological insulating phase in metastable BiTeI

    Y. ZHANG, N. Yamaguchi, H. Sawahata, and F. Ishii, Applied Physics Express, (2023).

93. Electrically Enhanced Catalytic Activity of Gold Nanocoatings in Carbon Monoxide Oxidation

    M. V. Grishin, A. K. Gatin, V. G. Slutskii, A. S. Fedotov, V. A. Kharitonov, and B. R. Shub, Russian Journal of Physical Chemistry B 17, 49-54 (2023).

94. SPADExp: A photoemission angular distribution simulator directly linked to first-principles calculations

    H. Tanaka, K. Kuroda, and T. Matsushita Journal of Electron Spectroscopy and Related Phenomena 264, 147297 (2023).

95. Temperature and P-Doping Dependent Thermoelectric Behavior of Sns: The Role of Crystalline Symmetry

    C. I. Zandalazini, E. A. Albanesi, and M. I. Oliva, SSRN, (2023).

96. The impact of electron phonon scattering on transport properties of topological insulators: a first principles quantum transport study

    E. Akhoundi, M. Houssa, and A. Afzalian, Solid-State Electronics 201, 108587 (2023).

97. Full Band Incorporation in Ab-initio Simulations of Two-dimensional Semiconductor Based Devices

    R. Duflou, M. Houssa, and A. Afzalian, Research Square, (2023).

98. Computational design and properties elucidation of new (FAPbI3)1−x-y(MAPbBr3)y(CsPbBr3)x photoactive systems for their application in perovskite solar cells

    M. Borges-Martínez, M. Saavedra-Torres, E. Schott, and X. Zarate, Materials Today Communications 34, 105324 (2023).

99. Experimental Data Confirm Carrier-Cascade Model for Solid-State Conductance across Proteins

    E. Papp, G. Vattay, C. Romero-Muñiz, L. A. Zotti, J. A. Fereiro, M. Sheves, and D. Cahen, J. Phys. Chem. B 127, 1728-1734 (2023).

100. Negative Differential Resistance Effect and Current Rectification in Ws2 Nanotubes: A Density Functional Theory Study

     M. A. Ebrahimi, S. ahmadi, A. S. S. Molla, and S. K. Maiti, SSRN, (2023).

101. Towards real-time STEM simulations through targeted sub-sampling strategies

     A. W. Robinson, J. Wells, D. Nicholls, A. Moshtaghpour, M. Chi, A. I. Kirkland, N.l D. Browning, J. of Microscopy 290, 53-66 (2023).

102. Uniaxial Strain Dependence on Angle-Resolved Optical Second Harmonic Generation from a Few Layers of Indium Selenide

     Z.-Y. Li, H.-Y. Cheng, S.-H. Kung, C. R. P. Inbaraj, R. Sankar, M.-N. Ou, Y.-F. Chen, C.-C. Lee, and K.-H. Lin, Nanomaterials 13, 750 (2023).

103. The Impact of Electron Phonon Scattering, Finite Size and Lateral Electric Field on Transport Properties of Topological Insulators: A First Principles Quantum Transport Study

     E. Akhoundi, M. Houssa, and A. Afzalian, Materials 6, 1603 (2023).

104. A fully compensated ferrimagnetic half metal Co1−xCrxS2 with Curie temperature above room temperature

     Y. He, J. M. D. Coey, and Z. Gercsi, Journal of Applied Physics 133, 143906 (2023).

105. Topological Phase Transitions Driven by Sn Doping in (Mn_1−xSn_x)Bi₂Te₄

     A. V. Tarasov, T. P. Makarova, D. A. Estyunin, A. V. Eryzhenkov, I. I. Klimovskikh, V. A. Golyashov, K A. Kokh, O. E. Tereshchenko, and A. M. Shikin, Symmetry 15, 469 (2023).

106. Optical and dielectric response of two-dimensional WX₂ (X = Cl, O, S, Se, Te) monolayers: A comprehensive study based on density functional theory

     V. Kumar, R. K. Mishra, G. J. Choi, J. W. Ryu, P. Kumar, J. S. Gwag, Luminescence, 1-6 (2023).

107. Tunable topologically driven Fermi arc van Hove singularities

     D. S. Sanchez, T. A. Cochran, I. Belopolski, Z.-J. Cheng, X. P. Yang, Y. Liu, T. Hou, X. Xu, K. Manna, C. Shekhar, J.-X. Yin, H. Borrmann, A. Chikina, J. D. Denlinger, V. N. Strocov, W. Xie, C. Felser, S. Jia, G. Chang, and M. Z. Hasan, Nat. Phys., (2023).

108. Phase stability and coercivity in La2Fe14B magnet

     X. B. Liu and I. C. Nlebedim, AIP Advances 13, 025211 (2023).

109. Strong anisotropic optical response in two-dimensional Mo-VIA and Mo-VIIA monolayer binary materials

     V. Kumar, R. Kumar Mishra, P. Kumar, L. G. Trung, and J. S. Gwag, Photonics and Nanostructures - Fundamentals and Applications 53, 101114 (2023).

110. Quantum Spin Hall States in 2D Monolayer WTe₂/MoTe₂ Lateral Heterojunctions for Topological Quantum Computation

     M. Ohfuchi and A. Sekine, ACS Appl. Nano Mater. 6, 2020-2026 (2023).

111. Large spontaneous valley polarization and high magnetic transition temperature in stable two-dimensional ferrovalley YX₂(X=I, Br, and Cl)

     B. Huang, W.-Y. Liu, X.-C. Wu, S.-Z. Li, H. Li, Z. Yang, and W.-B. Zhang, Phys. Rev. B 107, 045423 (2023).

112. First-principles study of anomalous Hall effect and anomalous Nernst effect in Fe₂Si

     T. Tominaga, N. Yamaguchi, H. Sawahata ,and F. Ishii, Jpn. J. Appl. Phys. 62, SD1019 (2023).

113. Local electronic structure of dilute hydrogen in β−Ga₂O₃ probed by muons

     M. Hiraishi, H. Okabe, A. Koda, R. Kadono, T. Ohsawa, N. Ohashi, K. Ide, T. Kamiya, and H. Hosono, Phys. Rev. B 107, L041201 (2023).

114. Effects of edge hydrogenation and applied electric field on the structure and electrical properties of zigzag silicene nanoribbons by SCC-DFTB calculations

     Y. Han, L. Wu, Z. Wang, and S. Wang, Physica B: Condensed Matter 649, 414445 (2023).

115. Magnetic Ground State of Nicl₂/Br₂ Monolayers Encapsulated in Uio–67 Mof, Effect of Partially Filled Pores: Ab–Initio and Montecarlo Theoretical Study

     S. Alnemrat and W. W. Tomlinson, Journal of Magnetism and Magnetic Materials 566, 170317 (2023).

116. Routes for the topological surface state energy gap modulation in antiferromagnetic MnBi₂Te₄

     A. M. Shikin, T. P. Makarova, A. V. Eryzhenkov, D. Y. Usachov, D. A. Estyunin, D. A. Glazkova, I. I. Klimovskikh, A. G. Rybkin, and A. V. Tarasov, Physica B: Condensed Matter 649, 414443 (2023).

117. Persistent spin helix on a diamond surface

     H. P. Kadarisman, N. Yamaguchi, and F. Ishii, Applied Physics Express, (2023).

118. Adsorption of Na Monolayer on Graphene Covered Pt(111) Substrate

     A. A. Gogina, A. V. Tarasov, A. V. Eryzhenkov, A. G. Rybkin, A. M. Shikin, M. Filianina, and I. I. Klimovskikh, JETP Lett., (2023).

119. Magnetic ground state of NiCl2/Br2 monolayers encapsulated in UiO-67 MOF, effect of partially filled pores: Ab-initio and Monte Carlo theoretical study

     S. Alnemrat and W. W. Tomlinson, Journal of Magnetism and Magnetic Materials 566, 170317 (2023).

120. Low bandgap carbon nitride nanoparticles incorporated in titania nanotube arrays by in situ electrophoretic anodization for photocatalytic CO₂ reduction

     K. M. Alam, N. Chaulagain, E. Shahini, M. M. Rana, J. Garcia, N. Kumar, A. E. Kobryn, S. Gusarov, T. Tang, and K. Shankar, Chemical Engineering Journal 456, 141067 (2023).

121. Electronic Structure of a Layered Organic–Inorganic Hybrid Material (WO₃)₂(4,4′-bipyridyl) Based on the First-principles Calculation

     T. Sekikawa, J. L. Tallon, S. V. Chong, and Y. Ōno, J. Phys. Soc. Jpn. 92, 023702 (2023).

122. First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase

     H. Sawahata, N. Yamaguchi, S. Minami, and F. Ishii, Phys. Rev. B 107, 024404 (2023).

123. Interplay between exchange-split Dirac and Rashba-type surface states at the MnBi₂ Te ₄/BiTeI interface

     N. L. Zaitsev, I. P. Rusinov, T. V. Menshchikova, and E. V. Chulkov, Phys. Rev. B 107, 045402 (2023).

124. Theoretical investigations of functionalization of graphene and ZnO monolayers with mercaptopurine at aqueous media: A dispersion-corrected DFT calculations and molecular dynamic simulations

     A. Aghahosseini, L. Edjlali, S. Jamehbozorgi, M. Rezvani, and E. Ghasemi, Journal of Molecular Liquids 169, 120865 (2023).

125. High-throughput screening of half-antiperovskites with a stacked kagome lattice

     H. K.Singh, A. Sehrawat, C. Shen, I. Samathrakis, I. Opahle, and Z. Ruiwen Xie, Acta Materialia 242, 118474 (2023).

126. Functionalized metal-organic frameworks interacting with Histidine amino acid: DFT study

     A. Bakhshandeh, F. Ardestani, and H. R. Ghorbani, Iranian Journal of Organic Chemistry 15, 3497-3503 (2023).

127. Wavelength dependence of polarization-resolved second harmonic generation from ferroelectric SnS few layers

     R. Moqbel, Y.-R. Chang, Z.-Y. Li, S.-H. Kung, H.-Y. Cheng, C.-C. Lee, K. Nagashio, and K.-H. Lin, 2D Mater. 10, 015022 (2022).

128. A machine-learned spin-lattice potential for dynamic simulations of defective magnetic iron

     J. B. J. Chapman and P.-W. Ma , Scientific Reports 12, 22451 (2022).

129. Effect of Oxygen Reduction Reaction on Pt/Pd3Fe (111) Alloy Electrocatalyst: A DFT Study

     S. Sadeghian and M. Jafari, Russian Journal of Physical Chemistry A 96, 3170–3178 (2022).

130. On-Surface Synthesis and Evolution of Self-Assembled Poly(p-phenylene) Chains on Ag(111): A Joint Experimental and Theoretical Study

     V. V. Ivanovskaya, A. Zobelli, A. Basagni, S. Casalini, L. Colazzo, F. de Boni, D. G. de Oteyza, M. Sambi, and F. Sedona, J. Phys. Chem. C 127, 393–402 (2022).

131. Origin of anisotropic magnetoresistance tunable with electric field in Co₂FeSi /BaTiO₃ multiferroic interfaces

     S. Tsuna, R. Costa-Amaral, and Y. Gohda, Journal of Applied Physics 132, 234101 (2022).

132. Bulk generalized Dzyaloshinskii-Moriya interaction in PT-symmetric antiferromagnets

     F. Mahfouzi and N. Kioussis, Phys. Rev. B 106, L220404 (2022).

133. Landing Proteins on Graphene Trampoline Preserves Their Gas-Phase Folding on the Surface

     K. Anggara, H. Ochner, S. Szilagyi, L. Malavolti, S. Rauschenbach, and K. Kern, ACS Cent. Sci.9, 151–158 (2022).

134. Tunable Magnetic State in AA-Stacked Bilayer Zigzag Graphene Nanoribbon by Increasing Thickness

     T. B. Prayitno, R. Fahdiran, and E. Budi, Journal of Physics: Conference Series 2392, 012036 (2022).

135. Ambipolar Nickel Dithiolene Complex Semiconductors: From One- to Two-Dimensional Electronic Structures Based upon Alkoxy Chain Lengths

     M. Ito, T. Fujino, L. Zhang, S. Yokomori, T. Higashino, R. Makiura, K. J. Takeno, T. Ozaki, and H. Mori, J. Am. Chem. Soc. 145, 2127–2134 (2022).

136. Au₄Mn: A localized ferromagnet with strong spin-orbit coupling, long-range ferromagnetic exchange, and high Curie temperature

     Y. He, Z. Gercsi, R. Zhang, Y. Kang, Y. Skourski, L. Prendeville, O. Larmour, J. Besbas, C. Felser, P. Stamenov, and J. M. D. Coey, Phys. Rev. B 106, 214414 (2022).

137. Electronic and Spin Structure of Topological Surface States in MnBi₄Te₇ and MnBi₆Te₁₀ and Their Modification by an Applied Electric Field

     A. M. Shikin, N. L. Zaitsev, A. V. Tarasov, T. P. Makarova, D. A. Glazkova, D. A. Estyunin, and I. I. Klimovskikh, JETP Lett. 116, 556–566 (2022).

138. Au-Doped PtAg Nanorod Array Electrodes for Proton-Exchange Membrane Fuel Cells

     E. Fidiani, A. Z. AlKahfi, M. A. U. Absor, R. D. Pravitasari, Damisih, E. L. Dewi, Y.-L. Chiu, and S. Du, ACS Appl. Energy Mater. 5, 14979–14989 (2022).

139. A density functional theory study of twin T-graphene as an anode material for Na-ion-based batteries

     R. Majidi and A. I. Ayesh, Journal of Applied Physics 132, 194301 (2022).

140. First-principles LCPAO approach for insulators under finite electric fields with forces

     N. Yamaguchi and F. Ishii, Computer Physics Communications 280, 108487 (2022).

141. Crystal Structure and Electronic Properties of Rhenium Disulfide

     A. V. Baglov and L. S. Khoroshk, Journal of Applied Spectrosco 89, 860-864 (2022).

142. Reversible canted persistent spin textures in two-dimensional ferroelectric bilayer WTe₂

     M. A. U. Absor and I. Santoso, Journal of Applied Physics 132, 183906 (2022).

143. A comprehensive study on the electronic structure, dielectric and optical properties of alkali-earth and transition metal hydroxides M (OH)₂

     V. Kumar, R. Kumar Mishra, P. Kumar, and J. S. Gwag, Luminescence, 1-12 (2022).

144. Quantum conductance of MoS₂ armchair strained nanoribbons: a theoretical study

     F. Tabatabaei, I. A. Sarsari, B. Ghavami, A. Bafekry, and C. Stampfl, Applied Physics A 128, 1016 (2022).

145. On-surface synthesis of hydroxy-functionalized graphene nanoribbons through deprotection of methylenedioxy groups

     M. Ohtomo, H. Hayashi, A. Shiotari, M. Kawamura, R. Hayashi, H. Jippo, J. Yamaguchi, M. Ohfuchi, N. Aratani, Y. Sugimoto, H. Yamada, and S. Sato, Nanoscale Adv. 4, 4871-4879 (2022).

146. Giant and Robust Anomalous Nernst Effect in a Polycrystalline Topological Ferromagnet at Room Temperature

     Z. Feng, S. Minami, S. Akamatsu, A. Sakai, T. Chen, D. Nishio-Hamane, and S. Nakatsuji, Advanced Functional Materials 32, 2206519 (2022).

147. Interaction of CO₂ with TiO₂/reduced graphene oxide as superior catalysts: Dispersion-corrected density functional theory simulation

     H. Liu, W. He, J. Ming, H. Xu, and J. Zheng, Diamond and Related Materials 128, 109279 (2022).

148. Protonelectron-coupled functionalities of conductivity, magnetism, and optical properties in molecular crystals

     H. Mori, S. Yokomori, S. Dekura, and A. Ueda, Chem. Commun. 58, 5668-5682 (2022).

149. Prediction of quaternary hydrides based on densest ternary sphere packings

     R. Koshoji, M. Fukuda, M. Kawamura, and T. Ozaki, Phys. Rev. Materials 6, 114802 (2022).

150. Bulk photovoltaic effect in GaNGeC quaternary compound semiconductors

     P. Lou and J.Y. Lee, Phys. Chem. Chem. Phys. 24, 17098- 17104 (2022).

151. MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations

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152. Sublattice Ferrimagnetism in Quasifreestanding Graphene

     A.G. Rybkin, A.V. Tarasov, A.A. Rybkina, D.Y. Usachov, A.E. Petukhov, A.V. Eryzhenkov, D.A. Pudikov, A.A. Gogina, I.I. Klimovskikh, G. Di Santo, L. Petaccia, A. Varykhalov, and A.M. Shikin, Phys. Rev. Lett. 129, 226401 (2022).

153. Crucial role of out-of-plane Sb p orbitals in Van Hove singularity formation and electronic correlations in the superconducting kagome metal CsV₃Sb₅

     M.Y. Jeong, H.-J. Yang, H.S. Kim, Y.B. Kim, S.B. Lee, and M. J. Han, Phys. Rev. B 105, 235145 (2022).

154. Molecular Arrangement Control of [1]Benzothieno[3,2-b][1]benzothiophene (BTBT) via Charge-Assisted Hydrogen Bond

     R. Akai, K. Oka, S. Dekura, H. Mori, and N. Tohnai, Bull. Chem. Soc. Jpn. 95, 1178-1182 (2022).

155. Interlayer Coupling of a Two-Dimensional Kondo Lattice with a Ferromagnetic Surface in the Antiferromagnet CeCo₂P2

     G. Poelchen et al., ACS Nano 16, 3573–3581 (2022).

156. Modelling Hydrogen Adsorption on a Copper Nanoparticle Deposited on a Graphite Substrate with Various Defects

     N. V. Dokhlikova, A. K. Gatin, S. Yu. Sarvadiy, S. A. Ozerin, E. I. Rudenko, M. V. Grishin, and B. R. Shub, Russian Journal of Physical Chemistry B 16, 772-779 (2022).

157. Influence of ion irradiation-induced defects on phase formation and thermal stability of Ti_0.27Al_0.21N_0.52 coatings

     D. M. Holzapfel, D. Music, S. Mráz, S. Karimi Aghda, M. Etter, P. Ondračka, M. Hans, D. Bogdanovski, S. Evertz, L. Patterer, P. Schmidt, A. Schökel, A. O. Eriksson, M. Arndt, D. Primetzhofer, and J. M. Schneider, Acta Materialia 237, 118160 (2022).

158. Microstructure Origin of the Large Coercivity in an (Nd, Dy)-Fe-B Sintered Magnet

     Xin Tang, J. Li, H. Sepehri-Amin, A. Bolyachkin, A. Martin-Cid, S. Kobayashi, Y. Kotani, M. Suzuki, A. Terasawa, Y. Gohda, T. Ohkubo, T. Nakamura, ans K. Hono, SSRN, (2022).

159. Full-zone persistent spin textures with giant spin splitting in two-dimensional group IV–V compounds

     M. A. U. Absor, A. Lukmantoro, and I. Santoso, J. Phys.: Condens. Matter 34, 445501 (2022).

160. NbCX (X = F, Cl, Br, I) with Highly Anisotropic Optical, Mechanical and Electric Transport Properties

     C. Zhang, M. Li, H. Sun, X. Ren, P. Wang, Chemical Physics 561, 111551 (2022).

161. Electronic, dielectric and optical behavior of planar and hexagonal isomer of two-dimensional NbS₂

     V. Kumar, R. K. Mishra, P. Kumar, and J. S. Gwag, Micro and Nanostructures 169, 207353 (2022).

162. Ab-Initio Investigation of Mechanical Properties of Mx2 Tmdnts

     H. M. Abdollah, Y. Mojtaba, and A. Alireza, SSRN, (2022).

163. Monolayer TiNI with Anisotropic Optical and Mechanical Properties

     S.-J. Li, M. Li, C.-G. Zhang, K.-Y. Shi, and P.-J. Wang, Crystals 12, 1202 (2022).

164. Thermoelectric, spin-dependent optical and quantum transport properties of 2D half-metallic Co₂Se₃

     Z. Moradi, M. Vaezzadeh, and M. Saeidi, Phys. Chem. Chem. Phys. 24, 22016-22027 (2022).

165. Graph Theoretic Molecular Fragmentation for Multidimensional Potential Energy Surfaces Yield an Adaptive and General Transfer Machine Learning Protocol

     X. Zhu and S. S. Iyengar, J. Chem. Theory Comput. 18, 5125–5144 (2022).

166. Elucidation of the atomic-scale processes of dissociative adsorption and spillover of hydrogen on the single atom alloy catalyst Pd/Cu(111)

     W. Osada, S. Tanaka, K. Mukai, M. Kawamura, Y. Choi, F. Ozaki, T. Ozaki, and J. Yoshinobu, Phys. Chem. Chem. Phys. 24, 21705-21713 (2022).

167. Electronic structure and magnetic properties of transition metal kagome metal–organic frameworks

     S. Kang and J. Yu, Phys. Chem. Chem. Phys. 24, 22168-22180 (2022).

168. Surface electronic structure of possible high-Tc surface superconductor WO₃ based on the first-principles calculation

     T. Sekikawa, H. Kawai, and Y. Ōno, Journal of Physics: Conference Series 2323, 012006 (2022).

169. Bond formation at polycarbonate | X interfaces (X=Ti, Al, TiAl) probed by X-ray photoelectron spectroscopy and density functional theory molecular dynamics simulations

     L. Patterer, P. Ondračka, D. Bogdanovski, L. Jende, S. Prünte, S. Mráz, S. K. Aghda, B. Stelzer, M. Momma, and J. M. Schneider, Applied Surface Science 593, 153363 (2022).

170. Magnetic Superexchange Induced Quantum Phase Transition in Cr₂B₂ MBene

     S. Xing, J. Zhou, B. Zhang, and Z. Sun, J. Phys. Chem. C 126, 14275-14282 (2022).

171. Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties

     R. Majidi and T. Rabczuk, Theoretical Chemistry Accounts 141, 44 (2022).

172. Pressure dependent magnetic properties on bulk CrBr₃ single crystals

     R. Olmos, S. Alam,P.-H. Chang, K. Gandha, I. C. Nlebedim, A. Cole, F. Tafti, R. R. Zope, S. R. Singamaneni, Journal of Alloys and Compounds 911, 165034 (2022).

173. Rare-earth-free noncollinear metallic ferrimagnets Mn₄-_xZ_xN with compensation at room temperature

     R. Zhang, Y. He, D. Fruchart, J.M.D.Coey, and Z. Gercsi, Acta Materialia 234, 118021 (2022).

174. Mechanical properties of diboron-porphyrin sheet under strain: A density functional theory study

     R. Majidi, Journal of the Indian Chemical Society 99, 100629 (2022).

175. Optical anomalous Hall effect enhanced by flat bands in ferromagnetic van der Waals semimetal

     Y. D. Kato, Y. Okamura, S. Minami, R. Fujimura, M. Mogi, R. Yoshimi, A. Tsukazaki, K. S. Takahashi, M. Kawasaki, R. Arita, Y. Tokura, and Y. Takahashi , npj Quantum Materials 7, 73 (2022).

176. Electronic and optical properties of Nb/V-doped WS2 monolayer: A first-principles study

     V. Kumar, R. K. Mishra, P. Kumar, and J. S. Gwag, Luminescence, (2022).

177. Inducing Dzyaloshinskii–Moriya interaction in symmetrical multilayers using post annealing

     K. Ahmadi, F. Mahfouzi, L. Jamilpanah, M. Mohseni, T. Böttcher, P. Pirro, N. Kioussis, J. Åkerman, S. A. S. Ebrahimi, and S. M. Mohseni, Scientific Reports 12, 11877 (2022).

178. Hot carrier photocatalysis using bimetallic Au@Pt hemispherical core–shell nanoislands

     A. P. Manuel, S. Riddell, H. Rajashekhar, D. Vrushabendrakumar, K. M. Alam, P. Kumar, S. Gusarov, A. E. Kobryn, M. Supur, R. L. McCreery, and K. Shankar, J Mater Sci: Mater Electron 33, 18134–18155 (2022).

179. Phonon-Limited Valley Polarization in Transition-Metal Dichalcogenides

     Z. Lin, Y. Liu, Z. Wang, S. Xu, S. Chen, W. Duan, and B. Monserrat, Phys. Rev. Lett. 129, 027401 (2022).

180. Structural and electronic properties of single- and double-walled BeN₄ nanotubes: First-principles calculations

     R. Majidi, Physics Letters A 438, 128108 (2022).

181. Controlling Electronic Properties of FeCl2 Monolayer under LDA+U Approach

     T. B. Prayitno, B. Nuryasin, E. Budi, and R. Fahdiran, J. Phys.: Conf. Ser. 2392, 012021 (2022).

182. The Impact of Adjusted Electric Field on The Electrical and Magnetic Properties of NiBr₂ Monolayer with Density Functional Theory

     T. B. Prayitno, B. Nuryasin, E. Budi, and R. Fahdiran, J. Phys.: Conf. Ser. 2377, 012021 (2022).

183. Effect Of Strain on Optical Conductivity in Monolayer FeCl₂

     T. B. Prayitno, E. Budi, B. Nuryasin, M. A. Abdillah, and M. C. Kartika, J. Phys.: Conf. Ser. 2377, 012022 (2022).

184. Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation

     H. Li, Z. Wang, N. Zou, M. Ye, R. Xu, X. Gong, W. Duan, and Y. Xu, Nat. Comput. Sci. 2, 367–377 (2022).

185. Low resistance electrical contacts to few-layered MoS₂ by local pressurization

     Y. Manzanares-Negro, J. Quan, M. Rassekh, M. Moaied, X. Li, P. Ares, J. J. Palacios, J. Gomez-Herrero, and C. Gomez-Navarro, 2D Mater 10, 021003 (2022).

186. Tuning the magnetic states in AA-stacked bilayer zigzag graphene nanoribbons

     T. B. Prayitno, Communications in Science and Technology 7, 73-79 (2022).

187. Josephson junctions of Weyl semimetal WTe2 induced by spontaneous nucleation of PdTe superconductor

     M. Ohtomo, R. S. Deacon, M. Hosoda, N. Fushimi, H. Hosoi, M. D. Randle, M. Ohfuchi, K. Kawaguchi, K. Ishibashi, and S. Sato, Appl. Phys. Express 15, 075003 (2022).

188. Predicting Selective Sensing Capability of Armchair Graphene Nanoribbon toward Hydrogen Halide Gases: A Density-of-State Analysis

     L. Kaur, S. Saini, and A. Srivastava, J. Comp. Biophys. Chem. 21, 845 (2022).

189. Valley polarization control in WSe₂ monolayer by a single-cycle laser pulse

     A. Hashmi, S. Yamada, A. Yamada, K. Yabana, and T. Otobe, Phys. Rev. B 105, 115403 (2022).

190. Spin Swapping Effect of Band Structure Origin in Centrosymmetric Ferromagnets

     H.-J. Park, H.-W. Ko, G. Go, J.H. Oh, K.-W. Kim, and K.-J. Lee, Phys. Rev. Lett. 129, 037202 (2022).

191. Quantum mechanical modeling of magnon-phonon scattering heat transport across three-dimensional ferromagnetic/nonmagnetic interfaces

     H. Pan, L.-M. Tang, and K.-Q. Chen Phys. Rev. B 105, 064401 (2022).

192. Competing multipolar orders in a face-centered cubic lattice: Application to the osmium double perovskites

     D. Churchill and H.-Y. Kee, Phys. Rev. B 105, 014438 (2022).

193. Two-dimensional tetragonal ZnB: A nodalline semimetal with good transport properties

     Y.-C. Zhao, M.-X. Zhu, S.-S. Li, and P. Li, Chinese Phys. B 32, 067301 (2022).

194. First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films

     X.-Y. Liu, L. Wang, and Y. Tong, Chinese Phys. B 31, 016102 (2022).

195. Magnetic anisotropy energies and metal-insulator transitions in monolayers of α−RuCl₃ and OsCl₃ on graphene

     P. H. Souza, D. P. de Andrade Deus, W. H. Brito, and R. H. Miwa, Phys. Rev. B 106, 155118 (2022).

196. Theoretical analysis of single-ion anisotropy in d³ Mott insulators

     X. Liu, D. Churchill, and H.-Y. Kee, Phys. Rev. B 106, 045122 (2022).

197. Fine details of sixfold Dirac fermions in pyrite-structured PdSb₂

     W. Ju, J. Jeong, E.-J. Cho, H.-J. Noh, K. Kim, and B.-G. Park, Phys. Rev. B 106, 205125 (2022).

198. Intrinsically High Magnetic Performance in CoreShell Structural (Sm,Y)Fe₁₂-Based Permanent Magnets

     L. Zhao, R. Su, L. Wen, W. Li, X. Liu, Z. Zhang, R. Zhao, Y. Han, X. Zhang, W. Li, Advanced Materials 34, 2203503 (2022).

199. Giant converse magnetoelectric effect in a multiferroic heterostructure with polycrystalline Co₂FeSi

     S. Fujii, T. Usami, Y. Shiratsuchi, A.M. Kerrigan, A.M. Yatmeidhy, S. Yamada, T. Kanashima, R. Nakatani, V.K. Lazarov, T. Oguchi, Y. Gohda, and K. Hamaya, NPG Asia Materials 14, 43 (2022).

200. Amine-Wetting-Enabled Dendrite-Free Potassium Metal Anode

     J. Meng, H. Zhu, Z. Xiao, X. Zhang, C. Niu, Y. Liu, G. Jiang, X. Wang, F. Qiao, X. Hong, F. Liu, Q. Pang, and L. Mai, ACS Nano 16, 7291 (2022).

201. Transport signatures of few-atom carbon rings

     C. Rojas, A. León, M. Pacheco, L. Chico, and P. A. Orellana, Phys. Chem. Chem. Phys. 24, 15973-15981 (2022).

202. Core structure and Peierls barrier of basal edge dislocations in Ti₃AlC₂ MAX phase

     R. Hossain, H. Kimizuka, Y. Shiihara, and S. Ogata, Computational Materials Science 209, 111366 (2022).

203. The effects of defects on the defect formation energy, electronic band structure, and electron mobility in 4H–SiC

     S. Jiang, Y. Li, Z. Chen, W. Zhu, Q. Wu, H. He, and X. Wang, AIP Advances 12, 065311 (2022).

204. Simulation of Hydrogen Adsorption on Au_nNi_m, Au_nCu_m, and Cu_nNi_m Clusters; n + m = 13

     N. V. Dokhlikova, A. K. Gatin, S. Yu. Sarvadiy, S. A. Ozerin, E. I. Rudenko, M. V. Grishin, and B. R. Shub, Russian Journal of Physical Chemistry B 16, 361–369 (2022).

205. Experimental and theoretical evaluation of the clonazepam adsorption onto carbon nanotubes

     M. Ghalkhani, R. Majidi, and E. Sohouli, Chemical Physics 558, 111505 (2022).

206. Effect of hybridization in PdAlY-(Ni/Au/Ir) metallic glasses thin films on electrical resistivity

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207. W 4f electron binding energies in amorphous W-B-C systems

     J. Ženíšek, P. Ondračka, J. Čechal, P. Souček, D. Holec, and P. Vašina, Applied Surface Science 586, 152824 (2022).

208. Elastodynamically Induced Spin and Charge Pumping in Bulk Heavy Metals

     F. Mahfouzi and N. Kioussis, Phys. Rev. Lett. 128, 215902 (2022).

209. Electronic properties of the steps in bilayer Td-WTe₂

     M. Ohfuchi, A. Sekine, M. Ohtomo, and K. Kawaguchi, Applied Physics Express 15, 065004 (2022).

210. Edge-state-induced magnetism in two-dimensional hematene

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211. Intrinsically High Magnetic Performance in Core-shell Structural (Sm, Y)Fe₁₂-based Permanent Magnets

     L. Zhao, R. Su, L. Wen, W. Li, X. Liu, Z. Zhang, R. Zhao, Y. Han, X. Zhang, and W. Li, Current Applied Physics 34, 2203503 (2022).

212. Molecular simulation investigations on the coating of Al-alloy surface by nano-SiO₂-epoxy composite

     S. Wang and Y. Qiu, Current Applied Physics 39, 263-271 (2022).

213. Transport properties of binary phosphide AgP₂ denoting high Hall mobility and low lattice thermal conductivity

     M. Miyata and M. Koyano, Materials Research Express 9, 055901 (2022).

214. Engineering the band gap of BN and BC₂N nanotubes based on T-graphene sheets using a transverse electric field: Density functional theory study

     R. Majidi and A. I.Ayesh, Micro and Nanostructures 167, 207244 (2022).

215. Exotic carbon microcrystals in meteoritic dust of the Chelyabinsk superbolide: experimental investigations and theoretical scenarios of their formation

     S. Taskaev, K. Skokov, V. Khovaylo, W. Donner, T. Faske, A. Dudorov, N. Gorkavyi, D. S. Muratov, G. Savosteenko, A. Dyakonov, W. Baek, A. Kuklin, P. Avramov, and O. Gutfleisch, The European Physical Journal Plus 137, 562 (2022).

216. An ab initio DFT study of the optical and magnetic properties of Mn doped GaFeO₃

     R. Majidinia, M. Javan, M.E. Ghazi, and M. Izadifard, Micro and Nanostructures 165, 207194 (2022).

217. Flexoelectric effect induced p–n homojunction in monolayer GeSe

     J.-D. Zheng, Y.-F. Zhao, Z.-Q. Bao, Y.-H. Shen, Z. Guan, N. Zhong, F.-Y. Yue, P.-H. Xiang, and C.-G. Duan, 2D Mater. 9, 035005 (2022).

218. Band-filling effects in single-crystalline oligomer models for doped PEDOT: 3,4-ethylenedioxythiophene (EDOT) dimer salt with hydrogen-bonded infinite sulfate anion chains

     R. Kameyama, T. Fujino, S. Dekura, S. Imajo, T. Miyamoto, H. Okamoto, and H. Mori, J. Mater. Chem. C 10, 7543-7551 (2022).

219. Analysis of Cobalt Intercalation under the Buffer Carbon Layer on a SiC(0001) Single Crystal

     S. O. Filnov, A. A. Rybkina, A. V. Tarasov, A. V. Eryzhenkov, I. A. Eliseev, V. Yu. Davydov, A. M. Shikin, and A. G. Rybkin, J. of Experimental and Theoretical Physics 134, 188–196 (2022).

220. Revealing the Role of Wavefunctions in Rashba-Split States

     R. Noguchi, Springer Theses, (2022).

221. Application of siligraphene sheets to detect COVID-19 through volatile organic biomarkers in exhaled breath of humans: A first-principles study

     R. Majidi, Journal of Applied Physics 131, 164301 (2022).

222. Direct Spectroscopic Evidence of Magnetic Proximity Effect in MoS₂ Monolayer on Graphene/Co

     V. Voroshnin, A. V. Tarasov, K. A. Bokai, A. Chikina, B. V. Senkovskiy, N. Ehlen, D. Y. Usachov, A. Grüneis, M. Krivenkov, J. Sánchez-Barriga, and A. Fedorov, ACS Nano 16, 7448–7456 (2022).

223. NbCX (X=F, Cl, Br, I) with Highly Anisotropic Fermi Velocity, Optical, Mechanical and Electric Transport Properties

     C.-g. Zhang and P.-J. Wang, Chemical Physics 561, 111551 (2022).

224. Modulation of the Dirac Point Band Gap in the Antiferromagnetic Topological Insulator MnBi2Te4 due to the Surface Potential Gradient Change

     A. M. Shikin, D. A. Estyunin, N. L. Zaitsev, D. A. Glazkova, I. I. Klimovskikh, S. O. Fil’nov, A. G. Rybkin, K. A. Kokh, O. E. Tereshchenko, K. A. Zvezdin, and A. K. Zvezdin, J. Exp. Theor. Phys. 134, 103–111 (2022).

225. Graph-|Q⟩⟨C|, a Graph-Based Quantum/Classical Algorithm for Efficient Electronic Structure on Hybrid Quantum/Classical Hardware Systems: Improved Quantum Circuit Depth Performance

     J. H. Zhang and S. S. Iyengar, J. Chem. Theory Comput. 18, 2885–2899 (2022).

226. An analysis of Schottky barrier in silicene/Ga₂SeS heterostructures by employing electric field and strain

     R. Caglayan, H. E. Guler, and Y. Mogulkoc, Phys. Chem. Chem. Phys. 24, 10210-10221 (2022).

227. Molecular insights into the encapsulation of fluorouracil molecule inside the single-walled carbon nanotubes

     T. P. Alexandrovich and A. Khan, Diamond and Related Materials 124, 108900 (2022).

228. Investigating magneto-resistance in transition metals doped silicene nanoribbons

     M. Akbarzadeh, M. R. Roknabadi, S. R. Ghorbani, and M. Behdani, Superlattices and Microstructures 164, 107144 (2022).

229. Topological Phase Diagram of Semimagnetic Semiconductor Pb_1−x−ySn_xMn_yTe

     A. Lusakowski, P. Boguslawski, and T. Story, Acta Physica Polonica A 141, 156 (2022).

230. Structural and electronic evidence of boron atomic chains

     Y. Tsujikawa, M. Horio, X. Zhang, T. Senoo, T. Nakashima, Y. Ando, T. Ozaki, I. Mochizuki, K. Wada, T. Hyodo, T. Iimori, F. Komori, T. Kondo, and I. Matsuda, Phys. Rev. B 106, 205406 (2022).

231. Efficient non-volatile organogold complex for TiO₂-supported gold cluster catalysts: Preparation and catalytic activity for CO oxidation

     L. X. Dien, T. Murayama, N. T. Hung, Q. D. Truong, H. D. Chinh, M. Yoshimura, M. Haruta, and T. Ishida, Journal of Catalysis 408, 236-244 (2022).

232. O(N) ab initio calculation scheme for large-scale moiré structures

     T. Zhang, N. Regnault, B. A. Bernevig, X. Dai, and H. Weng, Phys. Rev. B 105, 125127 (2022).

233. Electronic properties of pure and doped NbS₂ and WS₂ monolayers

     V. Kumar, S. Khandelwal, A. Khuraijam, ans N. Halder, Materials Today: Proceedings 62, 1580-1584 (2022).

234. Magneto-Optical Kerr effect in surface engineered 2D hexagonal boron nitride

     K. Mirabbaszadeh, Z. Torkashvand, F. Shayeganfar, and C. Lee, Research Square, (2022).

235. Topological Phase Diagram of Semimagnetic Semiconductor Pb_1−x−ySn_xMn_yTe

     A. Łusakowskia, P. Bogusławskia, and T. Story, Acta Physica Polonica A 141, 156-160 (2022).

236. Band Structure of Organic-Ion-Intercalated (EMIM)xFeSe Superconductor

     L. V. Begunovich and M. M. Korshunov, Materials 15, 1856 (2022).

237. Graphene as reinforcing filler in polyvinyl acetate resin

     H. R. Taghiyari, R. Majidi, S. Majid, M. Armaki, and M. Haghighatparast, International Journal of Adhesion and Adhesives 113, 103075 (2022).

238. Inter-element miscibility driven stabilization of ordered pseudo-binary alloy

     K. Matsumoto, R. Sato, Y. Tatetsu, R. Takahata, S. Yamazoe, M. Yamauchi, Y. Inagaki, Y. Horibe, M. Kudo, T. Toriyama, M. Auchi, M. Haruta, H. Kurata, and T. Teranishi, Nature Communications 13, Article number: 1047 (2022).

239. Large anomalous Nernst effect and nodal plane in an iron-based kagome ferromagnet

     T. Chen, S. Minami, A. Sakai, Y. Wang, Z. Feng, T. Nomoto, M. Hirayama, R. Ishii, T. Koretsune, R. Arita, and S. Nakatusji, SCIENCE ADVANCES 8, (2022).

240. Bandgap Shrinkage and Charge Transfer in 2D Layered SnS₂ Doped with V for Photocatalytic Efficiency Improvement

     A. R. Shelke, H.-T. Wang, J.-W. Chiou, I. Shown, A. Sabbah, K.-H. Chen, S.-A. Teng, I-A. Lin, C.-C. Lee, H.-C. Hsueh, Y.-H. Liang, C.-H. Du, P. L. Yadav, S. C. Ray, S.-H. Hsieh, C.-W. Pao, H.-M. Tsai, C.-H. Chen, K.-H. Chen, L.-C. Chen, and W.-F. Pong, Wiley Online Library 18, 2105076 (2022).

241. Thermoelectric properties of doped graphene nanoribbons: density functional theory calculations and electrical transport

     E. Rahmati, A. Bafekry, M. Faraji, D. Gogva, C. V. Nguyen, and M. Ghergherehchi, RSC Adv. 12, 6174-6180 (2022).

242. First-Principles Calculation of the Evaporation Field and Roll-up Effect of M (M = Fe, Cu, Si, and Mn) on the Fe (001) and Fe Step Structure

     T. Ohnuma, Microscopy and Microanalysis 28, 1181 (2022).

243. Colorless SnO- and Sb₂O₃-containing borate and borosilicate glasses with small photoelastic and high refractive properties

     K. Mitsui, K. Suzuki, and A. Saitoh, Jpn. J. Appl. Phys. 61, 095507 (2022).

244. Conjugation Length Effect on the Conducting Behavior of Single-crystalline Oligo(3,4-ethylenedioxythiophene) (nEDOT) Radical Cation Salts

     R. Kameyama, T. Fujino, S. Dekura, and H. Mori, Phys. Chem. Chem. Phys. 24, 9130-9134 (2022).

245. Intrinsic Coercivity in 4f-3d Intermetallic Magnets with Valence Fluctuations

     H. Shishido, T. Ueno, K. Saito, M. Sawada, and M. Matsumoto, J. of Magnetism and Magnetic Materials 562, 169748 (2022).

246. Basic formulation and first-principles implementation of nonlinear magneto-optical effects

     H. Chen, M. Ye, N. Zou, B.-L. Gu, Y. Xu, and W. Duan, Phys. Rev. B 105, 075123 (2022).

247. Topological viewpoint of two-dimensional group III–V and IV–IV compounds in the presence of electric field and spin–orbit coupling by density functional theory and tight-binding model

     A. Baradaran and M. Ghaffarian, J. Phys.: Condens. Matter 34, 145502 (2022).

248. Understanding delivery and adsorption of Flutamide drug with ZnONS based on: Dispersion-corrected DFT calculations and MD simulations

     P. Niknam, S. Jamehbozorgi, M. Rezvani, and V. Izadkhah, Physica E: Low-dimensional Systems and Nanostructures 135, 114937 (2022).

249. Aluminum fluoride intercalation in graphite for rechargeable batteries design

     A. E. Candia, S. J. Rodríguez, E. A. Albanesi, G. Bernardi, D. Fregenal, G. E. Zampieri, M. C. G. Passeggi Jr., and G. Ruano, Carbon 186, 724-736 (2022).

250. Monolayer NbNSe with High Fermi Velocity and Anisotropic Properties

     C.-g. Zhang, D.-d. Zhao, W.-x. Ji, C.-w. Zhang, and P.-J. Wang, Phys. Status Solidi B 259, 2100440 (2022).

251. Simulation of Hydrogen and Oxygen Adsorption on Nickel and Platinum Nanoparticles Located on a Graphite Substrate with Various Defects

     N. V. Dokhlikova, S. A. Ozerin, S. V. Doronin, E. I. Rudenko, M. V. Grishin, and B. R. Shub, Russian Journal of Physical Chemistry B 16, 461–467 (2022).

252. First-principles study on controlling transport gap of graphene nanoribbons using hybrid Armchair–Zigzag nanostructures

     N. T. Cuong, International Journal of Computational Materials Science and Engineering 11, 2150035 (2022).

253. Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO₂ reduction on Cu-, Cu₂O-, Fe-, and Fe3O₄-based nanocatalysts”

     A. Kovalenko and V. Neburchilov, Journal of Molecular Modeling 28, Article number: 33 (2022).

254. Bandstructure and Size-Scaling Effects in the Performance of Monolayer Black Phosphorus Nanodevices

     M. Poljak and M. Matić, Materials 15, 243 (2022).

255. Single Cr_Si center in beta-SiO₂ as a qubit application

     G.D. Cheng, Y.P. Wan, S.Y. Yan, Z.H. Liu, L.L. Su, Physics Letters A 450, 128386 (2022).

256. Electronic and magnetic properties of CoFe2O4 nanostructures: An ab-initio and Monte Carlo study

     I. P. Duru, Physica B: Condensed Matter 185, 410-418 (2021).

257. Charge-spin interconversion in graphene-based systems from density functional theory

     M. Rassekh, H. Santos, A. Latgé, L. Chico, S. F. Shayesteh, and J. Jose Palacios, Phys. Rev. B 104, 235429 (2021).

258. Interface features and electronic structure of Bi₂SiO₅/β-Bi₂O₃ hetero-junction

     E. A. Kovaleva, O. V. Vodyankina, and V. A. Svetlichny, Proceedings, XV International Conference on Pulsed Lasers and Laser Applications; 12086, (2021).

259. Electric Stimulation of The Catalytic Activity of Palladium Nanosized Coatings during Oxidation with CO

     M. V. Grishin, A. K. Gatin, V. G. Slutskii, A. S. Fedotov, V. A. Kharitonov, and B. R. Shub , Russian Journal of Physical Chemistry B 15, 777–781 (2021).

260. Design of nanoscale capacitors based on metallic borophene and insulating boron nitride layers

     Y. Mogulkoc, A. Mogulkoc, H. E. Guler, and E. Durgun, Phys. Rev. Materials 5, 124002 (2021).

261. Detection of mercaptopurine drug by T4,4,4-graphyne and the effect of applied electric field: A density functional theory study

     R. Majidi, J of Theoretical and Applied Physics 15, (2021).

262. Electronic and magnetic properties of LaRuO₃ and LaFeO₃: Orbital order and canted antiferromagnetism

     Y. Yang, P. Guo, Y. Xie, Y. Lu, and Y. Luo, Computational Materials Science 200, 110839 (2021).

263. Ordered and disordered phases in CaCu₅-type derived structures: Dumbbell cluster modeling with first-principles calculations

     F. Kuroda, T. Fukazawa, and T. Miyake, Phys. Rev. Materials 5, 124405 (2021).

264. First-principles based simulations of electronic transmission in ReS₂/WSe₂ and ReS₂/MoSe₂ type-II vdW heterointerfaces

     D. Saha and S. Lodha, Scientific Reports 11, Article number:23455 (2021).

265. Insights toward chlorine passivation effects on electronic structures of CdTe(100) and CdTe(111) surfaces via atomistic modeling

     A. P. Nicholson, A. S. A. Thiyagarajan, and W. S. Sampath, Surfaces and Interfaces 27, 101458 (2021).

266. Spin-Orbit-Entangled Nature of Magnetic Moments and Kitaev Magnetism in Layered Halides

     H.-S. Kim, Applied Science and Convergence Technology 30, 191-194 (2021).

267. Atom species energy dependence on magnetic configurations in the perovskite yttrium orthoferrite

     A. V. Baglov and L. S. Khoroshko, Doklady BGUIR. 19, 63-67 (2021).

268. Modulating chemical composition and work function of suspended reduced graphene oxide membranes through electrochemical reduction

     J. S. D. Rodriguez, T. Ohigashi, C.-C. Lee, M.-H. Tsai, C.-C. Yang, C.-H. Wang, C. Chen, W.-F. Pong, H.-C. Chiu, and C.-H. Chuang, Carbon 185, 410-418 (2021).

269. Discovering indium as hydrogen production booster for a Cu/SiO₂ catalyst in steam reforming of methanol

     F. Bossola, T. Roongcharoen, M. Coduri, C. Evangelisti, F. Somodi, L. Sementa, A. Fortunelli, and V. D. Santo, Applied Catalysis B: Environmental 297, 120398 (2021).

270. DFT-Based Tight-Binding Model for Atomistic Simulations of Phosphorene Nanoribbons

     M. Poljak and M. Matić, IEEE Xplore, (2021).

271. Modeling of Thermal Properties of Semiconducting Monolayer MoSe₂ and WSe₂

     Y. Bhateja, J.R. Palathinkal, T. Mandal, P. Roy, and D. Saha, IEEE Xplore, (2021).

272. TiO₂-HfN Radial Nano-Heterojunction: A Hot Carrier Photoanode for Sunlight-Driven Water-Splitting

     S. Zeng, T. Muneshwar, S. Riddell, A. P. Manuel, E. Vahidzadeh, R. Kisslinger, P. Kumar, K. M. M. Alam, A. E. Kobryn, S. Gusarov, K. C. Cadien, and K. Shankar, Catalysts 11, 1374 (2021).

273. Bandstructure Effects in Phosphorene Nanoribbon MOSFETs from NEGF Simulations Using a New DFT-based Tight-binding Hamiltonian Model

     M. Poljak and M. Matić, IEEE Xplore, (2021).

274. Photocurrent-driven transient symmetry breaking in the Weyl semimetal TaAs

     N. Sirica, P. P. Orth, M. S. Scheurer, Y. M. Dai, M.-C. Lee, P. Padmanabhan, L. T. Mix, S. W. Teitelbaum, M. Trigo, L. X. Zhao, G. F. Chen, B. Xu, R. Yang, B. Shen, C. Hu, C.-C. Lee, H. Lin, T. A. Cochran, S. A. Trugman, J.-X. Zhu, M. Z. Hasan, N. Ni, X. G. Qiu, A. J. Taylor, D. A. Yarotski, and R. P. Prasankumar, Nature Materials 21, 62–66 (2021).

275. Zinc phthalocyanine conjugated cellulose nanocrystals for memory device applications

     N. Chaulagain, K. M. Alam, P. KUMAR, A. E. Kobryn, S. Gusarov, and K. Shankar, Nanotechnology 33, 055703 (2021).

276. Comment on “Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO₂ reduction on Cu-, Cu₂O-, Fe-, and Fe₃O₄-based nanocatalysts”

     S. Gusarov, J Mol Model 27, 344 (2021).

277. Boron-Doped Edges as Active Sites for Water Adsorption in Activated Carbons

     J.-H. Wee, C. H. Kim, T. Tojo, G. B. Choi, C.-M. Yang, and Y. A. Kim, Langmuir 37, 13179–13186 (2021).

278. IZrP: Two-dimensional narrow band gap semiconductor with high Stability, anisotropic electronic properties and high carrier mobility

     C.-g. Zhang, W.-x. Ji, S.-s. Li, P. Li, C.-w. Zhang, and P.-J. Wang, Computational and Theoretical Chemistry 1205, 113458 (2021).

279. Structural and electronic properties of S-graphene nanotubes: A density functional theory study

     R. Majidi, Diamond and Related Materials 118, 108520 (2021).

280. Spin-orbital entangled state and realization of Kitaev physics in 3d cobalt compounds: a progress report

     C. Kim, H.-S. Kim, and J.-G. Park, J. Phys.: Condens. Matter 34, 023001 (2021).

281. Logarithmic criticality in transverse thermoelectric conductivity of the ferromagnetic topological semimetal CoMnSb

     H. Nakamura, S. Minami, T. Tomita, A. A. Nugroho, and S. Nakatsuji, Phys. Rev. B 104, L161114 (2021).

282. Mg-Doped GaAs Nanowires with Enhanced Surface Alloying for Use as Ohmic Contacts in Nanoelectronic Devices

     T. Chagas, G. A. S. Ribeiro, B. L. T. Rosa, D. Bahrami, A. Davtyan, R. R. Barreto, J. C. González, R. Magalhães-Paniago, and Â. Malachias, ACS Appl. Nano Mater.4, 12640–12649 (2021).

283. Quasi-freestanding graphene on SiC(0001) via cobalt intercalation of zero-layer graphene

     A. A. Rybkina, S. O. Filnov, A. V. Tarasov, D. V. Danilov, M. V. Likholetova, V. Yu. Voroshnin, D. A. Pudikov, D. A. Glazkova, A. V. Eryzhenkov, I. A. Eliseyev, V. Yu. Davydov, A. M. Shikin, and A. G. Rybkin, Phys. Rev. B 104, 155423 (2021).

284. Modeling Hydrogen Adsorption on a Gold Nanoparticle Applied on a Graphite Substrate with Various Defects

     N. V. Dokhlikova, A. K. Gatin, S. Y. Sarvadiy, S. A. Ozerin, E. I. Rudenko, M. V. Grishin, and B. R. Shub, Russian Journal of Physical Chemistry B 15, 732–739 (2021).

285. Structural, magnetic, electronic and optical properties of cubic rare-earth vanadate perovskites PrVO₃ and NdVO₃: insights from GGA potentials

     M. Musa Saad H.-E. and A. Elhag, Indian Journal of Physics 96, pages 2731–2745 (2021).

286. GaN/SiO₂ interface that does not create states within the band gap: A theoretical prediction

     K. Nishio, T. Miyazaki, and M. Shimizu, Phys. Rev. Materials 5, 104601 (2021).

287. Selective oxidation of thermoelectric TiNiSn

     D. Music and K. Chang, Computational Materials Science 198, 110682 (2021).

288. Investigation into thermoelectric properties of M (M=Hf, Zr) X₂(X=S, Se, Te) nanotubes using first-principles calculation

     H. M. Abdollah, Y. Mohammad, y. Mojtaba, and A. Alireza, Solid State Communications 336, 114289 (2021).

289. Sample-dependent Dirac-point gap in MnBi₂Te₄ and its response to applied surface charge: A combined photoemission and ab initio study

     A. M. Shikin, D. A. Estyunin, N. L. Zaitsev, D. Glazkova, I. I. Klimovskikh, S. O. Filnov, A. G. Rybkin, E. F. Schwier, S. Kumar, A. Kimura, N. Mamedov, Z. Aliev, M. B. Babanly, K. Kokh, O. E. Tereshchenko, M. M. Otrokov, E. V. Chulkov, K. A. Zvezdin, and A. K. Zvezdin, Phys. Rev. B 104, 115168 (2021).

290. Theoretical Study on the Contacting Interface-Dependent Band Alignments of CsPbBr₃@MoS₂ van der Waals Heterojunctions: Spin–Orbit Coupling Does Matter

     D.-H. Xu, J.-F. Liu, X.-J. Wan, X.-Y. Liu, G. Cui, and L. Li, J. Phys. Chem. C 125, 21678–21688 (2021).

291. Reversible spin textures with giant spin splitting in two-dimensional GaXY(X=Se, Te; Y=Cl, Br, I) compounds for a persistent spin helix

     S. A. Sasmito, M. Anshory, I. Jihad, and M. A. U. Absor, Phys. Rev. B 104, 115145 (2021).

292. Large-scale room-temperature synthesis of high-efficiency lead-free perovskite derivative (NH₄)₂SnCl₆:Te phosphor for warm wLEDs

     Z. Li, C. Zhang, B. Li, C. Lin, Y. Li, L. Wang, and R.-J. Xie, Chemical Engineering Journal 420, 129740 (2021).

293. Switching interlayer magnetic order in bilayer CrI₃ by stacking reversal

     X. Kong, H. Yoon, M. J. Han, and L. Liang, Nanoscale 13, 16172-16181 (2021).

294. Towards the understanding of promoting effects of Re, Cs and Cl promoters for silver catalysts of ethylene epoxidation: A computational study

     M. A. Salaev, A. A. Salaeva, and O. V. Vodyankina, Catalysis Today 375, 585-590 (2021).

295. Few-layer antimonene electrical properties

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296. Effects of Zn substitution on electronic and magnetic properties of GaFeO₃ multiferroic using density functional theory

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297. Electronic properties of transition metal embedded twin T-graphene: A density functional theory study

     R. Majidi, A. Ramazani, and T. Rabczuk, Physica E: Low-dimensional Systems and Nanostructures 133, 114806 (2021).

298. Structural, magnetic, and electronic properties and stability of 3d-TM substituted single-walled zigzag BNNTs: A density functional theory study

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299. Hidden competing phase revealed by first-principles calculations of phonon instability in the nearly optimally doped cuprate La_1.875Sr_0.125CuO₄

     C.-C. Lee, J.-Y. Chiu, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 104, 064114 (2021).

300. Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study

     M. R. A. Fauzan, T. P. Satya, G. Setyawan, I. Fahrurrozi, F. Puspasari, J. Partini, and S. Sholihun, Indones. J. Chem. 21, 1484-1490 (2021).

301. A theoretical study on the intercalation and diffusion of AlF₃ in graphite: its application in rechargeable batteries

     S. J. Rodríguez, A. E. Candia, M. C. G. Passeggi Jr., E. A. Albanesi, and G. D. Ruano, Phys. Chem. Chem. Phys. 23, 19579-19589 (2021).

302. Engineering the electronic properties of siligraphene sheets by organic molecules: a density functional theory investigation

     R. Majidi and A. I. Ayesh, Molecular Physics 119, e1969600 (2021).

303. High magnetoresistance and perfect spin filtering effect in silicane/germanene based magnetic Li_0.5CrI₃|Si/Ge|Li_0.5CrI₃ tunnel junctions

     J. Liu, Y. Chen, H. Cui, X. Wang, Y. Zhang, Z. Wang, A. Kuang, H. Chen, and H. Yuan, J. Mater. Chem. C 9, 13799-13809 (2021).

304. Adatom-induced dislocation annihilation in epitaxial silicene

     A. Fleurence and Y. Yamada-Takamura, 2D Mater. 8, 045011 (2021).

305. Unravelling the ion-energy-dependent structure evolution and its implications for the elastic properties of (V,Al)N thin films

     S. K. Aghda, D. Music, Y. Unutulmazsoy, H. H. Sua, S. Mráz, M. Hans, D. Primetzhofer, A. Anders, and J. M. Schneider, Acta Materialia 214, 117003 (2021).

306. Comprehensive investigations of interaction properties of polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations

     L. Li, Current Applied Physics 28, 78-86 (2021).

307. Theoretical assessments on the interaction between amino acids and the g-Mg₃N₂ monolayer: dispersion corrected DFT and DFT-MD simulations

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308. Anharmonic vibration of Ag atom in low lattice thermal conductivity chain structure phosphide Ag₃SnP₇

     M. Miyata, Journal of Applied Physics 130, 035104 (2021).

309. Various Electrode Configurations Effect on the Electronic Transport of CNT/Benzene/CNT System by DFT-NEGF Method

     A. Karimianfard, M. Oftadeh, and A. Mohajeri, Iran J Sci Technol Trans Sci 45, 1657–1663 (2021).

310. Magnetic structure, excitations and short-range order in honeycomb Na₂Ni₂TeO₆

     N. Episcopo, P.-H. Chang, T. Heitmann, K. Wangmo, J. M Guthrie, M. Fitta, R. Klein, N. Poudel, K. Gofryk, R. R. Zope, C. M. Brown, and H. S. Nair, Journal of Physics: Condensed Matter 33, 375803 (2021).

311. Genetic Influences on Longitudinal Trajectories of Cortical Thickness and Surface Area during the First 2 Years of Life

     K. Xia, J. E. Schmitt, S. C. Jha, J. B. Girault, E. Cornea, G. Li, D. Shen, M. Styner, J. H. Gilmore, Cerebral Cortex 32, 367–379 (2021).

312. TB2J: A python package for computing magnetic interaction parameters

     X. He, N. Helbig, M. J.Verstraete, and E. Bousquet, Computer Physics Communications 264, 107938 (2021).

313. Spin–Orbit Coupling Is the Key to Promote Asynchronous Photoinduced Charge Transfer of Two-Dimensional Perovskites

     J.-J. Yang, W.-K. Chen, X.-Y. Liu, W.-H. Fang, and G. Cui, JACS Au 1, 1178–1186 (2021).

314. Metallization of Quantum Material GaTa₄Se₈ at High Pressure

     H. Deng, J. Zhang, M. Y. Jeong, D. Wang, Q. Hu, S. Zhang, R. Sereika, T. Nakagawa, B. Chen, X. Yin, H. Xiao, X. Hong, J. Ren, M. J. Han, J. Chang, H. Weng, Y. Ding, H.-Q. Lin, and H.-k. Mao, J. Phys. Chem. Lett. 12, 5601-5607 (2021).

315. Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene-Like BC₃ Monolayer

     K. Zhour and A. Postnikov, Phys. Status Solidi B 258, 2100131 (2021).

316. Controlling phase transition in monolayer metal diiodides XI₂ (X: Fe, Co, and Ni) by carrier doping

     T. B. Prayitno, J. Phys.: Condens. Matter 33, 335803 (2021).

317. Sensing mechanism of the nano-confined space constructed by graphene

     X. Guo, H. Yang, Z. Bo, J. Yan, and K. Cen, Nanotechnology 32, 375502 (2021).

318. Influence of LDA+U on band dispersion in monolayer MCl₂ (M: Fe, Co)

     T. B. Prayitno, E. Budi, and R. Fahdiran, J. Phys.: Conf. Ser. 2019, 012074 (2021).

319. Critical Temperature in Zigzag Graphene Nanoribbon: a First-principles Study

     T. B. Prayitno and E. Budi, J. Phys.: Conf. Ser. 2019, 012072 (2021).

320. Strategy for constructing compact numerical atomic orbital basis sets by incorporating the gradients of reference wavefunctions

     P. Lin, X. Ren, and L. He, Phys. Rev. B 103, 235131 (2021).

321. Highly persistent spin textures with giant tunable spin splitting in the two-dimensional germanium monochalcogenides

     M. A. U. Absor, Y. Faishol, M. Anshory, I. Santoso, S. Sholihun, H. Sabarman, and F. Ishii, J. Phys.: Condens. Matter 33, 305501 (2021).

322. A structure map for AB₂ type 2D materials using high-throughput DFT calculations

     M. Fukuda, J. Zhang, Y.-T. Lee, and T. Ozaki, Mater. Adv. 2, 4392-4413 (2021).

323. Effectively improving the quick-repair characteristics of epoxy coatings for the SF6-inflate metal tubes through molecular modifications

     X. Huang, J. Wang, J. Wang, and Q. Li, Progress in Organic Coatings 155, 106230 (2021).

324. Computational insights into promoting effects of alkali metals, Re, and Cl for silver catalysts of ethylene epoxidation

     M. A. Salaev, Molecular Catalysis 507, 111574 (2021).

325. Application of Nitrogenated Holey Graphene for Detection of Volatile Organic Biomarkers in Exhaled Breath of Humans With Chronic Kidney Disease: A Density Functional Theory Study

     R. Majidi and M. Nadafan, Journal of Computaiotnal Electronics, (2021).

326. DCore: Integrated DMFT software for correlated electrons

     H. Shinaoka, J. Otsuki, M. Kawamura, N. Takemori, and K. Yoshimi, SciPost Phys. 10, 117 (2021).

327. Hydrogenation of HOPG-Supported Gold Nanoparticles: Surface or Volume?

     S. Y. Sarvadii, A. K. Gatin, N. V. Dokhlikova, V. A. Kharitonov, S. A. Ozerin, S. V. Doronin, M. V. Grishin, and B. R. Shub, Crystals 11, 597 (2021).

328. A Dirac-semimetal two-dimensional BeN₄: Thickness-dependent electronic and optical properties

     A. Bafekry, C. Stampfl, M. Faraji, M. Yagmurcukardes, M. M. Fadlallah, H. R. Jappor, M. Ghergherehchi, and S. A. H. Feghhi, Applied Physics Letters 118, 203103 (2021).

329. Advanced DFT–NEGF Transport Techniques for Novel 2-D Material and Device Exploration Including HfS₂/WSe₂ van der Waals Heterojunction TFET and WTe₂/WS₂ Metal/Semiconductor Contact

     A. Afzalian, E. Akhoundi, G. Gaddemane, R. Duflou, and M. Houssa, IEEE Transactions on Electron Devices 68, 5372-5379 (2021).

330. Modulation of the electronic states and magnetic properties of nickel catecholdithiolene complex by oxidation-coupled deprotonation

     S. Yokomori, S. Dekura, A. Ueda, R. Kumai, Y. Murakami, and H. Mori, J. Mater. Chem. C 9, 10718-10726 (2021).

331. Voltage-controlled magnetic anisotropy in antiferromagnetic MgO-capped MnPt films

     P.-H. Chang, W. Fang, T. Ozaki, and K. D. Belashchenko, Phys. Rev. Materials 5, 054406 (2021).

332. A novel spin-valley-coupled nodal-ring semimetal in single-layer Ta₂C₃

     Z. Pang, Y. Zhao, W.-X. Ji, and Y. Wang, and P. Li, Phys. Chem. Chem. Phys. 23, 12280-12287 (2021).

333. Pauli paramagnetism of cubic V₃Al, CrVTiAl, and related 18-electron Heusler compounds with a group-13 element

     R. Zhang, Z. Gercsi, M. Venkatesan, K. Rode, and J. M. D. Coey, Phys. Rev. B 103, 174407 (2021).

334. Spirals and skyrmions in antiferromagnetic triangular lattices

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335. Effect of Thin Film Thickness on the Electronic Properties of Wurtzite Structure (ZnO and GaN): A Density Functional Theory Study

     T. S. Z. Darajat and M. A. U. Absor, Key Engineering Materials 884, (2021).

336. Arsenic sensing using Al/Fe doped armchair graphene nanoribbons: Theoretical investigations

     L. Kaur, S. Mahendia, S. Saini, and A. Srivastava, Journal of Physics and Chemistry of Solids 152, 109975 (2021).

337. Electronic properties of edge functionalized S-graphene nanoribbons

     R. Majidi, Solid State Communications 330, 114286 (2021).

338. Impossibility of increasing Néel temperature in zigzag graphene nanoribbon by electric field and carrier doping

     T. B. Prayitno, Physica E: Low-dimensional Systems and Nanostructures 129, 114641 (2021).

339. Weighted-Graph-Theoretic Methods for Many-Body Corrections within ONIOM: Smooth AIMD and the Role of High-Order Many-Body Terms

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340. The Role of Metal Ions in the Electron Transport through Azurin-Based Junctions

     C. Romero-Muñiz, M. Ortega, J. G. Vilhena, R. Pérez, J. C. Cuevas, and L. A. Zotti, Appl. Sci. 11, 3732 (2021).

341. The Simplest Model for Doped Poly(3,4-ethylenedioxythiophene) (PEDOT): Single-crystalline EDOT Dimer Radical Cation Salts

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342. “Vitruvian” precursor for gas phase deposition: structural insights into iridium β-diketonate volatilities

     E. S. Vikulova, K. I. Karakovskaya, I. Y. Ilyin, E. A. Kovaleva, D. A. Piryazev, L. N. Zelenina, S. V. Sysoev, N. B. Morozova, and K. V. Zherikova, Phys. Chem. Chem. Phys. 23, 9889-9899 (2021).

343. Manipulation of the Electronic State of Mott Iridate Superlattice through Protonation Induced Electron-Filling

     M. Wang, L. Hao, F. Yin, X. Yang, S. Shen, N. Zou, H. Cao, J. Yang, N. Lu, Y. Wu, J. Zhang, H. Zhou, J. Li, J. Liu, and P. Yu, Advanced Functional Materials 31, 2100261 (2021).

344. Air-stable and efficient electron doping of monolayer MoS₂ by salt–crown ether treatment

     H. Ogura, M. Kaneda, Y. Nakanishi, Y. Nonoguchi, J. Pu, M. Ohfuchi, T. Irisawa, H. E. Lim, T. Endo, K. Yanagi, T. Takenobu, and Y. Miyata, Nanoscale 13, 8784-8789 (2021).

345. Design of a fluorescent and clickable Ag₃₈(SRN₃)₂₄ nanocluster platform: synthesis, modeling and self-assembling

     G. Campi, L. Suber, G. Righi, L. Primitivo, M. De Angelis, D. Caschera, L. Pilloni, A. D. Giudice, A. Palma, M. Satta, A. Fortunelli, and L. Sementa, Nanoscale Adv. 3, 2948-2960 (2021).

346. Metal-doped bipyridine linked covalent organic framework films as a platform for photoelectrocatalysts

     T. Hosokawa, M. Tsuji, K. Tsuchida, K. Iwase, T. Harada, S. Nakanishi, and K. Kamiya, J. Mater. Chem. A 9, 11073-11080 (2021).

347. Atomistic modeling of energy band alignment in CdSeTe surfaces

     A. Shah, A. H. Munshi, A. P.Nicholson, A. Thiyagarajan, U. M. Pozzoni, and W. S. Sampath, Applied Surface Science 544, 148762 (2021).

348. Adsorption enhancement of a fatty acid on iron surface with Σ3(1 1 1) grain boundary

     I. Lobzenko, Y. Shiihara, Y. Umeno, and Y. Todaka, Applied Surface Science 543, 148604 (2021).

349. Exploring the capability of mayenite (12CaO·7Al₂O₃) as hydrogen storage material

     H. Visbal, T. Omura, K. Nagashima, T. Itoh, T. Ohwaki, H. Imai, T. Ishigaki, A. Maeno, K. Suzuki, H. Kaji, and K. Hirao, Scientific Reports 11, Article number: 6278 (2021).

350. Structure of one-dimensional monolayer Si nanoribbons on Ag(111)

     L. Feng, A. Shiotari, K. Yabuoshi, M. Fukuda, T. Ozaki, and Y. Sugimoto, Phys. Rev. Materials 5, 034002 (2021).

351. First-principles calculation of the Dzyaloshinskii-Moriya interaction: A Green's function approach

     F. Mahfouzi and N. Kioussis, Phys. Rev. B 103, 094410 (2021).

352. Atomic-layer Rashba-type superconductor protected by dynamic spin-momentum locking

     S. Yoshizawa, T. Kobayashi, Y. Nakata, K. Yaji, K. Yokota, F. Komori, S. Shin, K. Sakamoto, and T. Uchihashi, Nature Communications 12, Article number: 1462 (2021).

353. The spin–orbit interaction controls photoinduced interfacial electron transfer in fullerene–perovskite heterojunctions: C₆₀ versus C₇₀†

     J.-J. Yang, X.-Y. Liu, Z.-W. Lia, T. Frauenheim, C. Yam, W.-H. Fang, and G. Cui, Phys. Chem. Chem. Phys. 23, 6536-6543 (2021).

354. Copper-doped beryllium and beryllium oxide interface: A first-principles study

     Y. Liu, X. Liub, M. Chen, Journal of Nuclear Materials 545, 152733 (2021).

355. Atomistic simulation of corrosion protection of Al₂Cu aluminum alloy by 8-hydroxyquinoline

     J. You and Z. Liu, Applied Surface Science 540, 148315 (2021).

356. Spectral permittivity tensor and density functional theory calculations on the Heusler compound Co₂FeAl_0.5Si_0.5

     R. Ješko, O. Stejskal, R. Silber, L. Beran, M. Veis, A.d Omar, and J. Hamrle, PHYSICAL REVIEW B 103, 075146 (2021).

357. Ab initio construction of the energy density functional for electron systems with the functional-renormalization-group-aided density functional theory

     T. Yokota and T. Naito, Phys. Rev. Research 3, L012015 (2021).

358. Energetics and magnetism of topological graphene nanoribbons

     M. Ohfuchi and S. Sato, Journal of Applied Physics 129, 064305 (2021).

359. Improvement of Electrochemical Property of VS₄ Electrode Material by Amorphization via Mechanical Milling Process

     K. Koganei, A. Sakuda, T. Takeuchi, H. Kikuchi, H. Sakabe, Electrochemistry 89, 239-243 (2021).

360. Electronic and Optical Properties of Two-Dimensional Heterostructures and Heterojunctions between Doped-Graphene and C- and N-containing Materials

     A. Bafekry, D. Gogova, M. Fadlallah, N. C. Van, M. Ghergherehchi, M. Faraji, S.A.H Feghhi, and M. Oskoeian, Phys. Chem. Chem. Phys. 23, 4865-4873 (2021).

361. Single-layer polymeric tetraoxa[8]circulene modified by s-block metals: toward stable spin qubits and novel superconductors

     L. V. Begunovich, A. V. Kuklin, G. V. Baryshnikov, R. R. Valiev, and H. Ågren, Nanoscale 13, 4799-4811 (2021).

362. Effective quantum-well width of confined electrons in ultrathin Ag(111) films on Si(111)7 ×  7 substrates

     K. Sugawara, I. Seo, S. Yamazaki, K. Nakatsuji, Y. Gohda, and H. Hirayama, Surface Science 704, 121745 (2021).

363. Investigating and comparing structural, electronic and optical properties of χ3-Borophene in monolayer, nanoribbon and nanotube modes as a transparent metal

     M. Fazilaty, M. Pourahmadi, M. R. Shayesteh, and S. Hashemian, Journal of Physics and Chemistry of Solids 148, 109683 (2021).

364. From Behavior of Water on Hydrophobic Graphene Surfaces to Ultra-Confinement of Water in Carbon Nanotubes

     A. Mejri, G. Herlem, and F. Picaud, Nanomaterials 11, 306 (2021).

365. Spin–Orbit Coupling Accelerates the Photoinduced Interfacial Electron Transfer in a Fullerene-Based Perovskite Heterojunction

     X.-Y. Liu, J.-J. Yang, W.-K. Chen, A. V. Akimov, W.-H. Fang, and G. Cui, J. Phys. Chem. Lett. 12, 1131–1137 (2021).

366. Band engineering in an epitaxial two-dimensional honeycomb Si_6−xGe_x alloy

     A. Fleurence, Y. Awatani, C. Huet, F. B. Wiggers, S. M. Wallace, T. Yonezawa, and Y. Yamada-Takamura, Phys. Rev. Materials 5, L011001 (2021).

367. Ambient-pressure Dirac electron system in the quasi-two-dimensional molecular conductor α−(BETS)₂I₃

     S. Kitou, T. Tsumuraya, H. Sawahata, F. Ishii, K. Hiraki, T. Nakamura, N. Katayama, and H. Sawa, Phys. Rev. B 103, 035135 (2021).

368. First-principles determination of intergranular atomic arrangements and magnetic properties in rare-earth permanent magnets

     Y. Gohda, Science and Technology of Advanced Materials 22, 113-123 (2021).

369. Large band splitting with tunable spin polarization in the two-dimensional ferroelectric GaXY family (X=Se,Te; Y=Cl,Br,I)

     M. A. U. Absor and F. Ishii, Phys. Rev. B 103, 045119 (2021).

370. Psychotic‐Like Experiences in Adolescence Occurring in Combination or Isolation: Associations with Schizophrenia Risk Factors

     A. G. Cardno, MB. ChB., S. Selzam, D. Freeman, and A. Ronald, Psychiatric Research & Clinical Practice 3, 67-75 (2021).

371. Studying local Berry curvature in 2H-WSe₂ by circular dichroism photoemission utilizing crystal mirror plane

     S. Cho, J.-H. Park, S. Huh, J. Hong, W. Kyung, B.-G. Park, J. D. Denlinger, J. H. Shim, C. Kim, and S. R. Park, Scientific Reports 11, Article number: 1684 (2021).

372. Can Electron Transport through a Blue-Copper Azurin Be Coherent? An Ab Initio Study

     C. Romero-Muñiz, M. Ortega, J. G. Vilhena, I. Díez-Pérez, R. Pérez, J. . Cuevas, and L. A. Zotti, J. Phys. Chem. C 125, 1693–1702 (2021).

373. Band structure and topological phases of Pb_1−x−ySn_xMn_yTe by ab initio calculations

     A. Łusakowski, P. Bogusławski, and T. Story, Phys. Rev. B 103, 045202 (2021).

374. Penetration of Different Liquids in Wood-Based Composites: The Effect of Adsorption Energy

     H. R. Taghiyari, R. Majidi, M. G. Arsalan, A. Moradiyan, H. Militz, G. Ntalos, and A. N. Papadopoulos, Forests 12, 63 (2021).

375. Tuning electronic properties of bilayer α2-graphyne by external electric field: a density functional theory study

     R. Majidi and U. Sarkar, Monatshefte für Chemie - Chemical Monthly 152, 61–66 (2021).

376. Understanding the interaction properties of an eco-friendly corrosion inhibitor on Zn (1 1 0) surface: Comprehensive DFT-based MD simulation

     A. Rahmanzadeh, M. Rezvani, and M. D. Ganji, Scientific Report, (2021).

377. Density Functional Theory and Voltammetric Study of Niclosamide Adsorption Behavior On Carbon Nanotubes

     M. Ghalkhani, R. Majidi, and M. Ghanbari, Journal of Electronic Materials 50, 1260–1266 (2021).

378. Layer dependence of electronic structure in SnSe using first principle study

     M. Anshory, M. Y. Hanna, and M. A. U. Absor, Materials Today: Proceedings 44, 3249-3252 (2021).

379. Carrier-induced phase transition in metal dichlorides XCl₂ (X: Fe, Co, and Ni)

     T. B. Prayitno, Journal of Magnetism and Magnetic Materials 517, 167386 (2021).

380. Optoelectronic Properties of Ultrathin Indium Tin Oxide Films: A First-Principle Study

     X. Liu, L. Wang, and Y. Tong, Crystals 11, 30 (2021).

381. Electric-field-induced lowest state in bilayer zigzag graphene nanoribbon

     L. A. Sanjaya, T. B. Prayitno, and E. Budi, J. Phys.: Conf. Ser. 1869, 012190 (2021).

382. Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y= S, Se): A Computational Study Based on Density-Functional Theory

     S. A. Putri, E. Suharyadi, and M. A. U. Absor, Indones. J. Chem. 21, 598-608 (2021).

383. The impact of preferential orientations of organic cation on the spin textures of hybrid organic-inorganic perovskite CH₃NH₃PbX₃ (X Br, Cl)

     Y. Y. S. Teweng and M. A. U. Absor, Materials Today: Proceedings 44, 3273-3276 (2021).

384. Structure prediction of two-dimensional materials based on neural network-driven evolutionary technique

     K. Zberecki, Computational Materials Science 186, 110046 (2021).

385. Graphene-like boron nitride supported Ir_n, Pd_n, and Pt_n (n = 5, 6) clusters: A DFT study

     F. Zargari, M. Javan, M. E. Ghazi, and M. Izadifard, Diamond and Related Materials 110, 108110 (2020).

386. Tunable Tunneling Magnetoresistance in van der Waals Magnetic Tunnel Junctions with 1T-CrTe₂ Electrodes

     H. Zhou, Y. Zhang, and W. Zhao, ACS Appl. Mater. Interfaces 13, 1214–1221 (2020).

387. Effect of non-Heisenberg magnetic interactions on defects in ferromagnetic iron

     J. B. J. Chapman, P.-W. Ma, and S. L. Dudarev, Phys. Rev. B 102, 224106 (2020).

388. Two-dimensional carbon nitride C₆N nanosheet with egg-comb-like structure and electronic properties of a semimetal

     A. Bafekry, M. Shahrokhi, H. R. Jappor, A. Shafique, F. Shojaei, S. A. H. Feghhi, M. Ghergherehchi, and D. Gogova, Nanotechnology 32, 215702 (2020).

389. Spin–valley Hall phenomena driven by Van Hove singularities in blistered graphene

     M. U. Farooq, A. Hashmi, T. Ono, and L. Huang, npj Computational Materials 6, Article number: 197 (2020).

390. First-principles study on the stability and electronic structure of monolayer GaSe with trigonal-antiprismatic structure

     H. Nitta, T. Yonezawa, A. Fleurence, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 102, 235407 (2020).

391. Machine learning approach to constructing tight binding models for solids with application to BiTeCl

     M. Nakhaee, S. A. Ketabi, and F. M. Peeters, Journal of Applied Physics　128, 215107 (2020).

392. The effect of silver and copper nanoparticles as resin fillers on less-studied properties of UF-based particleboards

     H. R. Taghiyari, A. Esmailpour, R. Majidi, V. Hassani, R. Abdolah Mirzaei, O. F. Bibalan, and A. N. Papadopoulos, Wood Material Science & Engineering, (2020).

393. The Adsorption of Hydrogen on Au_nNi_m and Au_nCu_m Clusters (n + m = 13): Quantum-Chemical Simulation

     N. V. Dokhlikova, A. K. Gatin, S. Yu. Sarvadii, E. I. Rudenko, M. V. Grishin, and B. R. Shub, Russian Journal of Physical Chemistry B 14, 733-741 (2020).

394. Enhancement of the transverse thermoelectric conductivity originating from stationary points in nodal lines

     S. Minami, F. Ishii, M. Hirayama, T. Nomoto, T. Koretsune, and R. Arita, Phys. Rev. B 102, 205128 (2020).

395. Tuning of Density Functional Theory Simulation on Vector Processor System - Plasma Simulator Raijin -

     A. M. ITO, A. TAKAYAMA, O. WATANABE, V. SINGH, S. TYAGI, S. S. SINGH, Plasma and Fusion Research 15, 1203085 (2020).

396. CsCl (B2, Pm-3m) phase of lead chalcogenides and their ternary alloys: A computational study

     F. Demiray and S. Berber, Materials Chemistry and Physics 255, 123586 (2020).

397. Crystal growth and flat-band effects on thermoelectric properties of Fe₂TiAl-based full-Heusler thin films

     Y. Kurosaki, S. Yabuuchi, A. Nishide, N. Fukatani, and J. Hayakawa, AIP Advances 10, 115313 (2020).

398. Molecular dynamics simulation for hydrogen recycling on tungsten divertor for neutral transport analysis

     S. Saito, H. Nakamura, K. Sawada, M. Kobayashi, G. Kawamura, T. Sawada, and H. Masahiro, Jpn. J. Appl. Phys. 60, SAAB08 (2020).

399. First-principles adaptive-boost accelerated molecular dynamics simulation with effective boost potential construction methods: a study of Li diffusion in Si crystal

     M. Yamamoto, A. Ishii, S. Shinzato, S. Ogata, and T. Ozaki, Jpn. J. Appl. Phys. 59, 125002 (2020).

400. Band-gap control of graphenelike borocarbonitride g−BC₆N bilayers by electrical gating

     A. Bafekry and C. Stampfl, Phys. Rev. B 102, 195411 (2020).

401. Partitioning interatomic force constants for first-principles phonon calculations: applications to NaCl, PbTiO₃, monolayer CrI₃, and twisted bilayer graphene

     C.-C. Lee, C.-E. Hsu, and H.-C. Hsueh, Journal of Physics: Condensed Matter 33, 055902 (2020).

402. Electric-field-induced spin spiral state in bilayer zigzag graphene nanoribbons

     T. B. Prayitno, Journal of Physics: Condensed Matter 33, 065805 (2020).

403. Emergence of nearly flat bands through a kagome lattice embedded in an epitaxial two-dimensional Ge layer with a bitriangular structure

     A. Fleurence, C.-C. Lee, R. Friedlein, Y. Fukaya, S. Yoshimoto, K. Mukai, H. Yamane, N. Kosugi, J. Yoshinobu, T. Ozaki, and Y. Yamada-Takamura, Phys. Rev. B 102, 201102(R) (2020).

404. First-principles calculations on high-temperature desorption loss from iridium

     I. Seo, S. Yokota, Y. Imai, and Y. Gohda, Computational Materials Science 184, 109897 (2020).

405. Atomistic modeling of energy band alignment in CdTe(1 0 0) and CdTe(1 1 1) surfaces

     A. P. Nicholso, U. Martinez, A. Shah, A. Thiyagarajan, and W. S. Sampath, Applied Surface Science 528, 146832 (2020).

406. Electro-optical properties of monolayer and bilayer boron-doped C₃N: Tunable electronic structure via strain engineering and electric field

     A. Bafekry, M. Yagmurcukardes, M. Shahrokhi, and M.Ghergherehchi, Carbon 168, 220-229 (2020).

407. Higher-order topological crystalline insulating phase and quantized hinge charge in topological electride apatite

     M. Hirayama, R. Takahashi, S. Matsuishi, H. Hosono, and S. Murakami, Phys. Rev. Research 2, 043131 (2020).

408. Multiscale analysis of dislocation loops and voids in tungsten

     P.-W. Ma, D. R. Mason, and S. L. Dudarev, Phys. Rev. Materials 4, 103609 (2020).

409. Detection of NO_x and CO_x (x = 1, 2) molecules with T_4,4,4-graphyne: a density functional theory study

     R. Majidi and U. Sarkar, Molecular Simulation 46, 1383-1389 (2020).

410. Effects of the HCN adsorption on the structural and electronic parameters of the Si₂BN: Density functional theory studies

     Z. Javdani, H. Salehi, and P. Amiri, Applied Surface Science 527, 146941 (2020).

411. Vapochromism induced by intermolecular electron transfer coupled with hydrogen-bond formation in zinc dithiolene complex

     S. Yokomori, S. Dekura, T. Fujino, M. Kawamura, T. Ozaki, and H. Mori, J. Mater. Chem. C 8, 14939-14947 (2020).

412. Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations

     M. Nur, N. Yamaguchi, and F. Ishii Materials 13, 4444 (2020).

413. Tunable Electronic Properties of the Dynamically Stable Layered Mineral Pt₂HgSe₃ (Jacutingaite)

     A. Bafekry, C. Stampfl, N. V. Chuong, M. Ghergherehchi, and B. Mortazavi, Phys. Chem. Chem. Phys. 22, 24471-24479 (2020).

414. Strain-controlled spin-splitting in the persistent spin helix state of two-dimensional SnSe monolayer

     M. Anshory and M. A. U. Absor, Physica E: Low-dimensional Systems and Nanostructures 124, 114372 (2020).

415. Remarkably enhanced Curie temperature in monolayer CrI₃ by hydrogen and oxygen adsorption: A first-principles calculations

     M. Rassekh, J. Hec, S. F. Shayesteh, and J. J. Palacios, Computational Materials Science 183, 109820 (2020).

416. Two phase transitions driven by surface electron doping in WTe₂

     A. Rossi, G. Resta, S. H. Lee, R. D. Redwing, C. Jozwiak, A. Bostwick, E. Rotenberg, S. Y. Savrasov, and I. M. Vishik, Phys. Rev. B 102, 121110(R) (2020).

417. Giant magneto-optical responses in magnetic Weyl semimetal Co₃Sn₂S₂

     Y. Okamura, S. Minami, Y. Kato, Y. Fujishiro, Y. Kaneko, J. Ikeda, J. Muramoto, R. Kaneko, K. Ueda, V. Kocsis, N. Kanazawa, Y. Taguchi, T. Koretsune, K. Fujiwara, A. Tsukazaki, R. Arita, Y. Tokura, and Y. Takahashi, Nature Communications 11, Article number: 4619 (2020).

418. Novel results on entropy-based measures of fullerenes

     M. Ghorbani , M. Rajabi-Parsa , R. Majidi, and R. Abdullah Mirzaie, Fullerenes, Nanotubes and Carbon Nanostructures 29, 114-125 (2020).

419. Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO₂ reduction on Cu-, Cu₂O-, Fe-, and Fe₃O₄-based nanocatalysts

     A. Kovalenko and V. Neburchilov, Journal of Molecular Modeling 26, Article number: 267 (2020).

420. Magnetically driven loss of centrosymmetry in metallic Pb₂CoOsO₆

     A. J. Princep, H. L. Feng, Y. F. Guo, F. Lang, H. M. Weng, P. Manuel, D. Khalyavin, A. Senyshyn, M. C. Rahn, Y. H. Yuan, Y. Matsushita, S. J. Blundell, K. Yamaura, and A. T. Boothroyd, Phys. Rev. B 102, 104410 (2020).

421. Oxygen Vacancies in the Single Layer of Ti₂CO₂ MXene: Effects of Gating Voltage, Mechanical Strain, and Atomic Impurities

     A. Bafekry, C. V. Nguyen, C. Stampfl, B. Akgenc, and M. Ghergherehchi, Phys. Status Solidi B 257, 2000343 (2020).

422. Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties

     A. Bafekry, F. Shojaei, M. M. Obeid, M. Ghergherehchi, C. Nguyen, and M. Oskouian, RSC Adv. 10, 31894-31900 (2020).

423. Magnetoelastic and magnetostrictive properties of Co₂XAl Heusler compounds

     F. Mahfouzi, G. P. Carman, and N. Kioussis, Phys. Rev. B 102, 094401 (2020).

424. Tight-Binding Studio: A technical software package to find the parameters of tight-binding Hamiltonian

     M. Nakhaee, S. A. Ketabi, and F. M. Peeters, Computer Physics Communications 254, 107379 (2020).

425. Unfolding optical transition weights of impurity materials for first-principles LCAO electronic structure calculations

     Y.-T. Lee, C.-C. Lee, M. Fukuda, and T. Ozaki, Phys. Rev. B 102, 075143 (2020).

426. First-Principles Study on the Mechanical Properties of Polymers Formed by the Electrochemical Reduction of Fluoroethylene Carbonate and Vinylene Carbonate

     Y. Kamikawa, K. Amezawa, and K. Terada, The Journal of Physical Chemistry C 124, 19937-19944 (2020).

427. Modulating the electro-optical properties of doped C₃N monolayer and graphene bilayer via mechanical strain and pressure

     A. Bafekry, C. Nguyen, M. Obeid, and M. Ghergherehchi, New J. Chem.　44, 15785-15792 (2020).

428. The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations

     A. Bafekry, F. Shojaei, D. M. Hoat, M. Shahrokhi, M. Ghergherehchi, and C. V. Nguyen, RSC Adv. 10, 30398-30405 (2020).

429. Anomalous dielectric response in insulators with the π Zak phase

     Y. Aihara, M. Hirayama, and S. Murakami, Phys. Rev. Research 2, 033224 (2020).

430. Formation of BN-covered silicene on ZrB₂/Si(111) by adsorption of NO and thermal processes

     J. Yoshinobu, K. Mukai, H. Ueda, S. Yoshimoto, S. Shimizu, T. Koitaya, H. Noritake, C.-C. Lee, T. Ozaki, A. Fleurence, R. Friedlein, and Y. Yamada-Takamura, J. Chem. Phys. 153, 064702 (2020).

431. Quantum-mechanical study of interaction between polycarbonate and M_0.5Al_0.5N(0 0 1) surfaces (M = Ti, V, Cr)

     D. Music, H. Rueß, and J. M.Schneider, Applied Surface Science 520, 146306 (2020).

432. Controlling the Quantum Spin Hall Edge States in Two-Dimensional Transition Metal Dichalcogenides

     A. Pulkin and O. V. Yazyev, J. Phys. Chem. Lett. 11, 6964–6969 (2020).

433. Electrical Stimulation of Catalytic Activity of Platinum Nanocoatings in CO oxidation

     M. V. Grishin, A. K. Gatin, V. G. Slutskii, A. S. Fedotov, V. A. Kharitonov, and B. R. Shub, Russian Journal of Physical Chemistry B 14, 547–551 (2020).

434. Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study

     A. Bafekry, C. V. Nguyen, A. Goudarzi, M. Ghergherehchi, and M. Shafieirad, RSC Adv. 10, 27743-27751 (2020).

435. Electron transport properties of NiSi_3−xGa_xP₄ with Ni-3d, P-3p hybridized orbital

     M. Miyata, T. Fukushima, and M. Koyano, Journal of Applied Physics 128, 045702 (2020).

436. Rational design of an unusual 2D-MOF based on Cu(i) and 4-hydroxypyrimidine-5-carbonitrile as linker with conductive capabilities: a theoretical approach based on high-pressure XRD

     A. A. García-Valdivia, F. J. Romero, J. Cepeda, D. P. Morales, N. Casati, Antonio J. Mota, L. A. Zotti, J. J. Palacios, D. Choquesillo-Lazarte, J. F. Salmerón, A. Rivadeneyra, and A. Rodríguez-Diéguez, Chem. Commun. 56, 9473 (2020).

437. Spin stiffness in zigzag graphene nanoribbon under electric field

     T. B. Prayitno and E. Budi, J. Phys.: Conf. Ser. 1567, 022009 (2020).

438. Potential Use of Wollastonite as a Filler in UF Resin Based Medium-Density Fiberboard (MDF)

     H. R. Taghiyari, A. Esmailpour, R. Majidi, J. J. Morrell, M. Mallaki, H. Militz, and A. N. Papadopoulos, Polymers 12, 1435 (2020).

439. First-principles design of a Dirac semimetal: An NP monolayer

     Y. Nie, J. Zhang, W. Chen, Q. Xia, X. Wang, and G. Guo, Phys. Rev. B 101, 235443 (2020).

440. Molecular Beam Epitaxy of Transition Metal (Ti-, V-, and Cr-) Tellurides: From Monolayer Ditellurides to Multilayer Self-Intercalation Compounds

     K. Lasek, P. M. Coelho, K. Zberecki, Y. Xin, S. K. Kolekar, J. Li, and M. Batzill, ACS Nano 14, 8473–8484 (2020).

441. Pressure-induced topological superconductivity in the spin–orbit Mott insulator GaTa₄Se₈

     M. J. Park, G. Sim, M. Y. Jeong, A. Mishra, M. J. Han, and S. Lee, npj quantum materials 5, Article number: 41 (2020).

442. Small bandgap in atomically precise 17-atom-wide armchair-edged graphene nanoribbons

     J. Yamaguchi, H. Hayashi, H. Jippo, A. Shiotari, M. Ohtomo, M. Sakakura, N. Hieda, N. Aratani, M. Ohfuchi, Y. Sugimoto, H. Yamada, and S. Sato, Communications Materials 1, Article number: 36 (2020).

443. First-principles calculation of lattice thermal conductivity and thermoelectric figure of merit in ferromagnetic half-Heusler alloy CoMnSb

     A. Hori, S. Minami, M. Saito, and F. Ishii1, Appl. Phys. Lett. 116, 242408 (2020).

444. Van der Waals heterostructures of MoS₂ and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC₃, C₃N, C₃N₄ and C₄N₃) nanosheets: a first-principles study

     A. Bafekry, M. Yagmurcukardes, B. Akgenc, M. Ghergherehchi, and C. Nguyen, J. Phys. D: Appl. Phys. 53, 355106 (2020).

445. Optical Control of Selectivity of High Rate CO₂ Photoreduction Via Interband- or Hot Electron Z-Scheme Reaction Pathways in Au-TiO₂ Plasmonic Photonic Crystal Photocatalyst

     S. Zeng, E. Vahidzadeh, C. G. VanEssen, P. Kar, R. Kisslinger, A. Goswami, Y. Zhang, N. Mahdi, S. Riddell, A. E. Kobryn, S. Gusarov, P. Kumar, and K. Shankar, Applied Catalysis B: Environmental 267, 118644 (2020).

446. Lubricant-free tribology concepts for cold extrusion by interaction-reduced surfaces

     M. Teller, S. Prünte, I. Ross, M. Küpper, R. Poprawe, C. Häfner, J. M. Schneider, and G. Hirt, Dry Metal Forming Open Access Journal 6, 166–191 (2020).

447. Synthesis and characterization of zinc phthalocyanine−cellulose nanocrystal (CNC) conjugates: Towards highly functional CNCs

     K. Alam, P. Kumar, S. Gusarov, A. E. Kobryn, A. P. Kalra, S. Zeng, A. Goswami, T. Thundat, and K. Shankar, ACS Appl. Mater. Interfaces 12, 43992–44006 (2020).

448. (Sm, Zr)Fez,_12−xM_x (M=Zr, Ti, Co) for Permanent-Magnet Applications: Ab Initio Material Design Integrated with Experimental Characterization

     M. Matsumoto, T. Hawai, and K. Ono, Phys. Rev. Applied 13, 064028 (2020).

449. Stability and gas sensing properties of Ta₂X₃M₈ (X = Pd, Pt; M = S, Se) nanoribbons: a first-principles investigation

     E. V. Sukhanova, M. A. Visotin, Z. I. Popov, and P. B. Sorokin, Phys. Chem. Chem. Phys. 22, 14651-14659 (2020).

450. Strain and electric field tuning of semi-metallic character WCrCO₂ MXenes with dual narrow band gap

     A. Bafekry, B. Akgenc, M. Ghergherehchi, and F. M. Peeters, J. Phys.: Condens. Matter 32, 355504 (2020).

451. Monovacancy in achiral and chiral graphene nanoribbons

     Z. Sahan and S. Berber, Computational Condensed Matter 23, e00471 (2020).

452. SHEAR STRENGTH OF HEAT-TREATED SOLID WOOD BONDED WITH POLYVINYL-ACETATE REINFORCED BY NANOWOLLASTONITE

     H. R. Taghiyari, A. Esmailpour, S. Adamopoulos, K. Zereshki, and R. Hosseinpourpia, Wood Research 65, 183-194 (2020).

453. Tuning and monitoring of nitrogen dioxide fixation on Cu decorated graphene: a density functional theory study

     X. Guo, H. Yang, M. Zhou, X. Wei, Z. Bo, J. Yan, and K. Cen, Journal of Physics: Condensed Matter 32, 355001 (2020).

454. Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt₂HgSe₃): Van der Waals heterostructures with novel optoelectronic and thermoelectric performances

     A. Bafekry, M. Obeid, C. Nguyen, M. B. Tagani, and M. Ghergherehchi, Journal of Materials Chemistry A 8, 13248-13260 (2020).

455. Electronic States of Al–Mg–Zn Quasicrystal and Its Approximant Based on First‐Principles Calculations

     M. Saito, T. Sekikawa, and Y. Ōno, Phys. Status Solidi B 257, 2000108 (2020).

456. Origin of ferromagnetism and the effect of doping on Fe₃GeTe₂

     S. W. Jang, H. Yoon, M. Y. Jeong, S. Ryee, H-S Kim, and M. J. Han, Nanoscale 12, 13501-13506 (2020).

457. Switching of band inversion and topological surface states by charge density wave

     N. Mitsuishi, Y. Sugita, M. S. Bahramy, M. Kamitani, T. Sonobe, M. Sakano, T. Shimojima, H. Takahashi, H. Sakai, K. Horiba, H. Kumigashira, K. Taguchi, K. Miyamoto, T. Okuda, S. Ishiwata, Y. Motome, and K. Ishizaka, Nature Communications 11, 2466 (2020).

458. Antiferromagnet–Semiconductor Van Der Waals Heterostructures: Interlayer Interplay of Exciton with Magnetic Ordering

     M. Onga, Y. Sugita, T. Ideue, Y. Nakagawa, R. Suzuki, Y. Motome, and Y. Iwasa, Nano Letters 20, 4625–4630 (2020).

459. Magnetism driven by strong electronic correlations in the heavily carrier-doped iron oxypnictide LaFeAsO_0.49H_0.51

     M. Hiraishi, K. M. Kojima, H. Okabe, S. Takeshita, A. Koda, R. Kadono, R. Khasanov, S. Iimura, S. Matsuishi, and H. Hosono, Phys. Rev. B 101, 174414 (2020).

460. High-resolution angle-resolved photoemission study of oxygen adsorbed Fe/MgO(001)

     M. Zheng, E. F. Schwier, H. Iwasawa, and K. Shimada, Chinese Phys. B 29, 067901 (2020).

461. Effect of nitrogen doping on the electronic properties of graphene nanoribbon

     V. Kumar and S. Chattopadhyay, AIP Conference Proceedings 2220, 100002 (2020).

462. Strain, electric-field and functionalization induced widely tunable electronic properties in MoS₂/BC ₃, /C ₃ N and /^C₃N₄ van der Waals heterostructures

     A. Bafekry, C. Stampfl, and M. Ghergherehchi, Nanotechnology 31, 295202 (2020).

463. Strain-induced phase transition in CrI₃ bilayers

     A. M. León, J. W. González, J. Mejía-López, F. Crasto de Lima, and E. S. Morell, 2D Mater. 7, 035008 (2020).

464. Structural investigation of ternary PdRuM (M = Pt, Rh, or Ir) nanoparticles using first-principles calculations

     S-H Hung, H. Akiba, O. Yamamuro, and T. Ozaki, RSC Advances 10, 16527-16536 (2020).

465. Iron-based binary ferromagnets for transverse thermoelectric conversion

     A. Sakai, S. Minami, T. Koretsune, T. Chen, T. Higo, Y. Wang, T. Nomoto, M. Hirayama, S. Miwa, D. Nishio-Hamane, F. Ishii, R. Arita, and S. Nakatsuji, Nature 581, 53-57 (2020).

466. The Electronic, Optical, and Thermoelectric Properties of Monolayer PbTe and the Tunability of the Electronic Structure by External Fields and Defects

     A. Bafekry, C. Satmpfl, and F. M. Peeters, Phys. Status Solidi B 257, 2000182 (2020).

467. Simulating of Boron Atoms Interacting with a (10,0) Carbon Nano Tube: A DFT Study

     A. K. Pyawarai, International Journal of Physics. 8, 29-34 (2020).

468. Tight-binding Hamiltonian considering up to the third nearest neighbours for trans polyacetylene

     M. A. M. Keshtan and M. Esmaeilzadeh, J. Phys.: Condens. Matter 32, 285401 (2020).

469. Development of Fukui Function Based Descriptors for a Machine Learning Study of CO₂ Reduction

     S. Gusarov, S. R. Stoyanov, and S. Siahrostami, J. Phys. Chem. C 124, 10079-10084 (2020).

470. Identification of hydrogen bonds using quantum electrodynamics

     M. Senami and K. Ito, J Quantum Chem. 120, e26237 (2020).

471. Spin splitting with persistent spin textures induced by the line defect in the 1T phase of monolayer transition metal dichalcogenides

     M. A. U. Absor, I. Santoso, N. Yamaguchi, and F. Ishii, Phys. Rev. B 101, 155410 (2020).

472. Two-dimensional graphitic carbon nitrides: Strain-tunable ferromagnetic ordering

     A. Bafekry, M. Neek-Amal, and F. M. Peeters, Phys. Rev. B 101, 165407 (2020).

473. First-principles study of anomalous Nernst effect in half-metallic iron dichloride monolayer

     R. Syariati, S. Minami, H. Sawahata, and F. Ishii, APL Materials 8, 041105 (2020).

474. Nonreciprocal directional dichroism of a chiral magnet in the visible range

     M. O. Yokosuk, H-S Kim, K. D. Hughey, J. Kim, A. V. Stier, K. R. O’Neal, J. Yang, S. A. Crooker, K. Haule, S-W Cheong, D. Vanderbilt, and J. L. Musfeldt, npj Quantum Materials 5, 20 (2020).

475. Conductance of quantum spin Hall edge states from first principles: The critical role of magnetic impurities and inter-edge scattering

     L. Vannucci, T. Olsen, and K. S. Thygesen, Phys. Rev. B 101, 155404 (2020).

476. Coexistence of type-I and type-II nodal lines in monolayer TiBF

     J. Shang, Y. Liang, L. Yang, J. Li, and D. Liang, Solid State Communications 310, 113839 (2020).

477. Graphene-like BC₆N single-layer: Tunable electronic and magnetic properties via thickness, gating, topological defects, and adatom/molecule

     A. Bafekry, Physica E: Low-dimensional Systems and Nanostructures 118, 113850 (2020).

478. Spin stiffness of bilayer zigzag graphene nanoribbon for several configurations

     T. B. Prayitno, Physica E: Low-dimensional Systems and Nanostructures 118, 113916 (2020).

479. Antiferromagnetic Kitaev interactions in polar spin-orbit Mott insulators

     Y. Sugita, Y. Kato, and Y. Motome, Phys. Rev. B 101, 100410(R) (2020).

480. Long-Term Stability of Cortisol Production and Metabolism Throughout Adolescence: Longitudinal Twin Study

     B. J. van Keulen, C. V. Dolan, R. Andrew, B. R. Walker, H. E. H. Pol, D. I. Boomsma, J. Rotteveel, and M. J. J. Finken, Twin Research and Human Genetics 23, 33-38 (2020).

481. Inorganic photovoltaic cells based on BiFeO₃: spontaneous polarization, lattice matching, light polarization and their relationship with photovoltaic performance

     C. He, G. Liu, H. Zhao, K. Zhao, Z. Ma, and X. An, Phys. Chem. Chem. Phys. 22, 8658-8666 (2020).

482. Squeezed metallic droplet with tunable Kubo gap and charge injection in transition metal dichalcogenides

     J. Yuan, Y. Chen, Y. Xie, X. Zhang, D. Rao, Y. Guo, X. Yan, Y. P. Feng, and Y. Cai, PNAS 117, 6362-6369 (2020).

483. First-principles calculations of structural and electronic properties of layered AxRhO₂ (A = Li, Na, K, Rb, Cs)

     R. Guo, Z-A Zhu, Y. B. Chen, S-H Yao, and J. Zhou, AIP Advances 10, 035320 (2020).

484. Bi₂:Bi₂Te₃ stacking influence on the surface electronic response of the topological insulator Bi₄Te₃

     T. Chagas, G. A. S. Ribeiro, P. H. R. Gonçalves, L. Calil, W. S. Silva, Â. Malachias, M. S. C. Mazzoni, and R. Magalhães-Paniago, Electronic Structure 2, 015002 (2020).

485. First-principles-based calculation of branching ratio for 5d, 4d, and 3dtransition metal systems

     D. H. Kiem, J-H Sim, H. Yoon, and M. J. Han, J. Phys.: Condens. Matter 32, 245501 (2020).

486. Boron Concentration Induced Co-Ta-B Composite Formation Observed in the Transition from Metallic to Covalent Glasses

     S. Evertz, S. Prünte, L. Patterer, A. Marshal, D. M. Holzapfel, A. Schökel, M. Hans, D. Primetzhofer, and J. M. Schneider, Condens. Matter 5, 18 (2020).

487. The invasive macrophyte Nitellopsis obtusa may facilitate the invasive mussel Dreissena polymorpha and Microcystis blooms in a large, shallow lake

     T. Harrow-Lyle and A. E. Kirkwood, Canadian Journal of Fisheries and Aquatic Sciences 77, 1201-1208 (2020).

488. First-principles study on surface stability and interface magnetic properties of SmFe₁₂

     Y. Ainai, T. Shiozawa, Y. Tatetsu, and Y. Gohda, Appl. Phys. Express 13, 045502 (2020).

489. Gas Sensors Based on U-shaped Graphene Nanoribbons: A first-principles Study

     N. T. Cuong, VNU Journal of Science: Mathematics – Physics 36, 46-53 (2020).

490. Enhancement of Giant Rashba Splitting in BiTeI under Asymmetric Interlayer Interaction

     T. Park, J. Hong, and J. H. Shim, J. Phys. Soc. Jpn. 89, 044701 (2020).

491. Computational Atomistic Modeling in Carbon Flatland and Other 2D Nanomaterials

     A. Champagne, S. Dechamps, S. M. M. Dubois, A. Lherbier, V-H Nguyen, and J-C Charlier, Appl. Sci. 10, 1724 (2020).

492. Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures

     A. Bafekry, B. Akgenc, S. F. Shayesteh, and B. Mortazavi, Applied Surface Science 505, 144450 (2020).

493. Tuning the electronic properties of graphene–graphitic carbon nitride heterostructures and heterojunctions by using an electric field

     A. Bafekry and M. Neek-Amal, Phys. Rev. B 101, 085417 (2020).

494. Shear Softening in a Metallic Glass: First-Principles Local-Stress Analysis

     I. Lobzenko, Y. Shiihara, T. Iwashita, and T. Egami, Phys. Rev. Lett. 124, 085503 (2020).

495. Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd_1−xSr_xNiO₂

     S. Ryee, H. Yoon, T. J. Kim, M. Y. Jeong, and M. J. Han, Phys. Rev. B 101, 064513 (2020).

496. Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties

     A. Bafekry, C. Stampfl, B. Akgenc, B. Mortazavi, M. Ghergherehchi, and C. V. Nguyen, Phys. Chem. Chem. Phys. 22, 6418-6433 (2020).

497. Theoretical Analysis of Ballistic Current Transport in Monolayer Black Arsenic MOSFETs

     J. E. Seo, D. Seo, and J. Chang, IEEE Transactions on Electron Devices 67, 622-626 (2020).

498. Direct observation of large strain through van der Waals gaps on epitaxial Bi₂Te₃/graphite: Pseudomorphic relaxation and the role of Bi₂ layers on the Bi_xTe_y topological insulator series

     G. Rodrigues-Junior, L. A. B. Marçal, G. A. S. Ribeiro, P. H. de Oliveira Rappl, E. Abramof, P. V. Sciammarella, L. de Moura Guimarães, C. A. Pérez, and Â. Malachias, Phys. Rev. Materials 4, 023602 (2020).

499. Vacancy-Assisted Selective Detection of Low-ppb Formaldehyde in Two-Dimensional Layered SnS₂

     K. Hayashi, M. Kataoka, H. Jippo, M. Ohfuchi, and S. Sato, ACS Appl. Mater. Interfaces 12, 12207-12214 (2020).

500. Spin filtering in oxidized zigzag graphene nanoribbons

     V. Kumar, V. S. Pavan, C. Kolli, S. Shukla, and S. Saxena, Diamond and Related Materials 102, 107662 (2020).

501. Electronic properties and topological phases of a two-dimensional allotrope of nitrogenated carbon

     A. León, W. Orellana, E. Suárez Morell, and M. Pacheco, Phys. Rev. B 101, 085408 (2020).

502. Materials design of dynamically stable d⁹ layered nickelates

     M. Hirayama, T. Tadano, Y. Nomura, and R. Arita, Phys. Rev. B 101, 075107 (2020).

503. The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package

     H. Shang, L. Xu, B. Wu, X. Qin, Y. Zhang, and J. Yang, Computer Physics Communications 254, 107204 (2020).

504. Improving Fire Retardancy of Beech Wood by Graphene

     A. Esmailpour, R. Majidi, H. R. Taghiyari, M. Ganjkhani, S. M. M. Armaki, and A. N. Papadopoulos, Polymers 12, 303 (2020).

505. Jx: An open-source software for calculating magnetic interactions based on magnetic force theory

     H. Yoon, T. J. Kim, J-H Sim, and M. J. Han, Computer Physics Communications 247, 106927 (2020).

506. A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C₂N nanosheet

     A. Bafekry, C. Stampfl, M. Ghergherehchi, and S. F. Shayesteh, Carbon 157, 371-384 (2020).

507. Electronic properties of hydrogenated porous Graphene based nanoribbons: A density functional theory study

     R. Majidi, A. Karami, K. Rahmani, and A. M. Khairogli, Int. J. Nano Dimens. 11, 112–119 (2020).

508. Adsorption of CO and desorption of CO₂ interacting with Pt (111) surface: a combined density functional theory and Kinetic Monte Carlo simulation

     M. R. Mananghaya, Adsorption 26, 461–469 (2020).

509. Effects of local geometry distortion at the Al/Al2Cu interfaces on solute segregation

     X. Zhang and Y. Zhang, Phys. Chem. Chem. Phys. 22, 4106-4114 (2020).

510. Electronic structure based design of thin film metallic glasses with superior fracture toughness

     S. Evertz, I. Kirchlechner, R. Soler, C. Kirchlechner, P. Kontis, J. Bednarcik, B. Gault, G. Dehm, D. Raabe, and J. M. Schneider, Materials and Design 186, 108327 (2020).

511. Rational Molecular Design of Electrocatalysts Based on Single-Atom Modified Covalent Organic Frameworks for Efficient Oxygen Reduction Reaction

     K. Iwase, S. Nakanishi, M. Miyayama, and K. Kamiya, ACS Appl. Energy Mater. 3, 1644-1652 (2020).

512. Dirac half-metallicity of Thin PdCl₃ Nanosheets: Investigation of the Effects of External Fields, Surface Adsorption and Defect Engineering on the Electronic and Magnetic Properties

     A. Bafekry, C. Stampfl, B. Akgenc, and F. M. Peeters, Nat. Sci. Rep. 10, 213 (2020).

513. Role of a higher-dimensional interaction in stabilizing charge density waves in quasi-one-dimensional NbSe₃ revealed by angle-resolved photoemission spectroscopy

     C. W. Nicholson, E. F. Schwier, K. Shimada, H. Berger, M. Hoesch, C. Berthod, and C. Monney, Phys. Rev. B 101, 045412 (2020).

514. Control of C₃N₄ and C₄N₃ carbon nitride nanosheets' electronic and magnetic properties through embedded atoms

     A. Bafekry, C. Stampfl, B. Akgenc, and M. Ghergherehchi, Physical Chemistry Chemical Physics 22, 2249-2261 (2020).

515. A first-principles study of magnetic properties of Zn_0.94Mg_0.01Mn_0.05O

     I. P. Duru, E. Ozugurlu, and L. Arda, Materials Research Express 6, 126118 (2020).

516. Detection of exhaled gas by γ-graphyne and twin-graphene for early diagnosis of lung cancer: A density functional theory study

     R. Majidi and M. Nadafan, Physics Letters A 384, 126036 (2020).

517. Applied electric field on zigzag graphene nanoribbons: reduction of spin stiffness and appearance of spiral spin density waves

     T. B. Prayitno and E. Budi, Journal of Physics: Condensed Matter 32, 105802 (2020).

518. A first‐principles study of C₃N nanostructures: Control and engineering of the electronic and magnetic properties of nanosheets, tubes and ribbons

     A. Bafekry, C. Stampfl, and S. F. Shayesteh, ChemPhysChem 21, 164– 174 (2020).

519. External electric field effect on electronic properties and charge transfer in CoI₂/NiI₂ spinterface

     I. Melchakova, E. A. Kovaleva, N. S. Mikhaleva, F. N. Tomilin, S. G. Ovchinnikov, A. A. Kuzubov, and P. Avramov, Int. J. Quantum Chem. 120, e26092 (2020).

520. Prediction of Rashba Effect on Two-dimensional MX Monochalcogenides (M = Ge, Sn and X = S, Se, Te) with Buckled Square Lattice

     I. Jihad, J. Hendrawan, A. S. Putra, K. Triyana, and M. A. U. Absor, Indones. J. Chem. 20, 697-704 (2020).

521. Consistently high V_oc values in p-i-n type perovskite solar cells using Ni³⁺-doped NiO nanomesh as the hole transporting layer

     U. Thakur, P. Kumar, S. Gusarov, A. E. Kobryn, S. Riddell, A. Goswami, K. Alam, S. Savela, P. Kar, T. Thundat, A. Meldrum, and K. Shanka, ACS Appl. Mater. Interfaces 12, 11467–11478 (2020).

522. First-principles study of crystalline Nd–Fe alloys

     Y. Ainai, Y. Tatetsu, A. Terasawa, and Y. Gohda, Applied Physics Express 13, 017006 (2020).

523. Effect of the Additional Se Layer on the Electronic Structure of Iron-Based Superconductor FeSe/SrTiO₃

     L. V. Tikhonova and M. M. Korshunov, Journal of Superconductivity and Novel Magnetism 33, 171-176 (2020).

524. Glide Mirror Plane Protected Nodal-Loop in an Anisotropic Half-Metallic MnNF Monolayer

     Y. Hu, S-S Li, W-X Ji, C-W Zhang, M. Ding, P-J Wang, and S-S Yan, The Journal of Physical Chemistry Letters 11, 485-491 (2020).

525. Atomistic Modeling of van der Waals Heterostructures with Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for Near-infrared / Short wave-infrared Photodetection

     D. Saha, A. Varghese, and S. Lodha, ACS Appl. Nano Mater. 3, 820-829 (2020).

526. Charge-transfer plasmons with narrow conductive molecular bridges: A quantum-classical theory

     A. S. Fedorov, P. O. Krasnov, M. A. Visotin, F. N. Tomilin, S. P. Polyutov, and H. Ågren, and C. Monney, J. Chem. Phys. 151, 244125 (2019).

527. Counterrotating magnetic order in the honeycomb layers of NaNi₂BiO_6−δ

     A. Scheie, K. Ross, P. P. Stavropoulos, E. Seibel, J. A. Rodriguez-Rivera, J. A. Tang, Y. Li, H-Y Kee, R. J. Cava, and C. Broholm, Phys. Rev. B 100, 214421 (2019).

528. Enhancement of magnetoelectric coupling by insertion of Co atomic layer into Fe₃Si/BaTiO₃(001) interfaces identified by first-principles calculations

     Y. Hamazaki and Y. Gohda, Journal of Applied Physics 126, 233902 (2019).

529. Controlling band gap of monolayer MnCl₂ with LDA+U

     T. B. Prayitno and R. Fahdiran, Journal of Physics: Conference Series 1402, 044081 (2019).

530. DFT study of Pt_n, Pd_n, and Ir_n (n = 5, 6) clusters adsorbed on graphene: Structural and electronic properties

     F. Z. Ostada, M. E. Ghazia, M. Javanb, and M. Izadifard, Physica B: Condensed Matter 575, 411678 (2019).

531. Structural evolution and the role of native defects in subnanometer MoS nanowires

     D. F. Souza, A. L. Rosa, P. Venezuela, J. E. Padilha, A. Fazzio, and R. B. Pontes, Phys. Rev. B 100, 235416 (2019).

532. Band gap control of bilayer zigzag graphene nanoribbon by direction of magnetic moment

     T. B. Prayitno and R. Fahdiran, Journal of Physics: Conference Series 1402, 044106 (2019).

533. Phase transition in one-dimensional hydrogen chain: A dependence on basis orbitals, cut off radius, and doping

     T. B. Prayitno and R. Fahdiran, Journal of Physics: Conference Series 1402, 044080 (2019).

534. Simultaneous Anionic and Cationic Redox in the Mo₃S₁₁ Polymer Electrode of a Sodium-Ion Battery

     N. T. Hung, L-C Yin, P. D. Tran, and R. Saito, The Journal of Physical Chemistry C 123, 30856-30862 (2019).

535. Aspartic acid adsorption on thermoelectric surfaces

     D. Music, D. M. Holzapfel, F. Kaiser, and E. Wehr, Applied Surface Science 496, 165565 (2019).

536. Structural and electronic properties of BN co-doped and BN analogue of twin graphene sheets: A density functional theory study

     R. Majidi and T. Rabczuk, Journal of Physics and Chemistry of Solids 135, 109115 (2019).

537. Two-dimensional carbon nitride (2DCN) nanosheets: Tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering

     A. Bafekry, S. F. Shayesteh, and F. M. Peeters, Journal of Applied Physics 126, 215104 (2019).

538. Band gap and magnetism engineering in Dirac half-metallic Na₂C nanosheet via layer thickness, strain and point defects

     A. Bafekry, B. Mortazavi, and S. F. Shayesteh, Journal of Magnetism and Magnetic Materials 491, 165565 (2019).

539. Disentangling orbital and spin textures of surface-derived states in non-symmorphic semimetal HfSiS

     X. Wang, J. Chen, M. Zheng, T. V. Menshchikova, I. P. Rusinov, E. F. Schwier, F. Orbanić, S. Wu, K. S, T. Yoshikawa, K. Miyamoto, M. Nurmamat, T. Okuda, K. Shimada, M. Novak, E. V. Chulkov, and A. Kimura, Phys. Rev. B 100, 205140 (2019).

540. Formation of a two-dimensional single-component correlated electron system and band engineering in the nickelate superconductor NdNiO₂

     Y. Nomura, M. Hirayama, T. Tadano, Y. Yoshimoto, K. Nakamura, and R. Arita, Phys. Rev. B 100, 205138 (2019).

541. PARALLEL PROGRAMMING MODELS FOR CALCULATING THE PHYSICAL CHARACTERISTICS OF COMPOSITES

     G. Baenova, A. Zhumadillayeva, and X. G. Yue, J. Mech. Eng. Res. and Dev. (JMERD) 42, 10 (2019).

542. Giant spin splitting induced by a symmetry-braking van der Waals interaction

     M. J. Szary, M. T. Michalewicz, and M. W. Radny, Applied Surface Science 494, 619-626 (2019).

543. Giant Rashba-Type Spin Splitting in Bi/Ag(111) from Asymmetric Interatomic-Hopping

     J. Hong, J-W Rhim, I. Song, C. Kim, S. R. Park, and J. H. Shim, J. Phys. Soc. Jpn. 88, 124705 (2019).

544. Rationally Designed High-Performance Spin Filter Based on Two-Dimensional Half-Metal Cr₂NO₂

     J. Yang, S. Zhang, L. Li, A. Wang, Z. Zhong, and L. Chen, Matter 1, 1304-1315 (2019).

545. Band Gap Modulation by Two-Dimensional h-BN Nanostructure

     A. Razmdideh and M. T. Ahmadi, Physics of the Solid State 61, 2194-2199 (2019).

546. Topological phase transition and tunable electronic properties of hydrogenated bismuthene: from single-layer to double-layer

     M.-Y. Liu, L. Gong, Q.-Y. Chen, W.-Z. Li, C. Cao, and Y. He, Journal of Physics: Condensed Matter 32, 035501 (2019).

547. Efficient Algorithm Based on Liechtenstein Method for Computing Exchange Coupling Constants Using Localized Basis Set

     A. Terasawa, M. Matsumoto, T. Ozaki, and Y. Gohda, J. Phys. Soc. Jpn. 88, 114706 (2019).

548. Electronic transfer mechanism in self-assembled monolayers of silicon

     C. Garín, A. León, M. Pacheco, and G. Riveros, Journal of Solid State Electrochemistry 23, 3099-3106 (2019).

549. CVD grown nitrogen doped graphene is an exceptional visible-light driven photocatalyst for surface catalytic reactions

     K. M. Alam, P. Kumar, A. P. Manuel, E. Vahidzadeh, A. Goswami, S. Zeng, W. Wu, N. Mahdi, K. Cui, A. E. Kobryn, S. Gusarov, Y. Song, and K. Shankar, 2D Mater. 7, 015002 (2019).

550. Stepped graphene-based Aharonov–Bohm interferometers

     V. H. Nguyen and J-C Charlier, 2D Mater. 6, 045045 (2019).

551. Type-II Ising Superconductivity in Two-Dimensional Materials with Spin-Orbit Coupling

     C. Wang, B. Lian, X. Guo, J. Mao, Z. Zhang, D. Zhang, B. L. Gu, Y. Xu, and W. Duan, Phys. Rev. Lett. 123, 126402 (2019).

552. Manipulating Topological Domain Boundaries in the Single-Layer Quantum Spin Hall Insulator 1T'-WSe₂

     Z. Pedramrazi, C. Herbig, A. Pulkin, S. Tang, M. Phillips, D. Wong, H. Ryu, M. Pizzochero, Y. Chen, F. Wang, E. J. Mele, Z. X. Shen, S. K. Mo, and O. V. Yazyev, Nano Lett. 19, 5634 (2019).

553. Photoinduced Rashba Spin-to-Charge Conversion via an Interfacial Unoccupied State

     J. Puebla, F. Auvray, N. Yamaguchi, M. Xu, S. Z. Bisri, Y. Iwasa, F. Ishii, and Y. Otani, Phys. Rev. Lett. 122, 256401 (2019).

554. K-space Orientation Dependent of the Spin Texture in SF₃PbI₃ Perovskite Compounds

     M. K. Andri and M. A. U. Absor, IOP Conf. Series: Materials Science and Engineering 515, 012060 (2019).

555. Perspective Wastewater Treatment from Cu2+ Ions in the Mining Industry

     S. Turabdzhanov, Z. Nazirov, D. Turaeva, and L. Rakhimova, E3S Web of Conferences 105, 02025 (2019).

556. Tuning the bandgap and introducing magnetism into monolayer BC₃ by strain/defect engineering and adatom/molecule adsorption

     A. Bafekry, S. F. Shayesteh, M. Ghergherehchi, and F. M. Peeters, Journal of Applied Physics 126, 144304 (2019).

557. Heritability of cerebral glutamate levels and their association with schizophrenia spectrum disorders: a ¹[H]-spectroscopy twin study

     C. S. Legind, B. V. Broberg, R. C. W. Mandl, R. Brouwer, S. J. Anhøj, R. Hilker, M. H. Jensen, P. McGuire, H. H. Pol, B. Fagerlund, E. Rostrup, and B. Y. Glenthøj, Neuropsychopharmacology 44, 581-589 (2019).

558. Effect of Edge Functionalization on the Bottom‐Up Synthesis of Nano‐Graphenes

     M. Ohtomo, H. Hayashi, K. Hayashi, H. Jippo, J. Zhu, R. Hayashi, J. Yamaguchi, M. Ohfuchi, H. Yamada, and S. Sato, ChemPhysChem 20, 1-8 (2019).

559. Formation of hBN monolayers through nitridation of epitaxial silicene on diboride thin films

     K. Aoyagi, F. B. Wiggers, R. Friedlein, F. Gimbert, A. Fleurence, T. Ozaki, and Y. Yamada-Takamura, Journal of Applied Physics 126, 135305 (2019).

560. Great Differences between Low-Temperature Grown Co₂FeSi andCo₂MnSi Films on Single-Crystalline Oxide

     K. Kudo, Y. Hamazaki, S. Yamada, S. Abo, Y. Gohda, and K. Hamaya, ACS Appl. Electron. Mater. 1, 2371−2379 (2019).

561. Topological Nodal Line Electrides: Realization of an Ideal Nodal Line State Nearly Immune from Spin–Orbit Coupling

     X. Zhang, B. Fu, L. Jin, X. Dai, G. Liu, and Y. Yao, J. Phys. Chem. C 123, 25871-25876 (2019).

562. Adsorption of molecules on C₃N nanosheet: A first-principles calculations

     A. Bafekry, M. Ghergherehchi, S. F. Shayesteh, and F. M. Peeters, Chemical Physics 526, 110442 (2019).

563. Electric field-induced anisotropic Rashba splitting in two dimensional tungsten dichalcogenides WX₂ (X: S, Se, Te): A first-principles study

     Y. Affandi and M. A. U. Absor, Physica E: Low-dimensional Systems and Nanostructures 114, 113611 (2019).

564. Quantum conductance in edge functionalized stanene nanoribbons: A first-principle study

     V. Kumar, S. Shukla, and S. Saxena, Physica E: Low-dimensional Systems and Nanostructures 114, 113595 (2019).

565. Detection of HF and H₂S with pristine and Ti-embedded twin graphene: A density functional theory study

     R. Majidi and A. Ramazani, Journal of Physics and Chemistry of Solids 132, 31-37 (2019).

566. Density functional theory plus dynamical mean-field theory with natural atomic orbital projectors

     J-H Sim and M. J. Han, Phys. Rev. B 100, 115151 (2019).

567. Chern insulator with a nearly flat band in the metal-organic-framework-based Kagome lattice

     S. Baidya, S. Kang, C. H. Kim, and J. Yu, Scientific Reports 9, 13807 (2019).

568. First-principles Study of Spiral Spin Density Waves in Monolayer MnCl₂ Using Generalized Bloch Theorem

     T. B. Prayitno and F. Ishii, J. Phys. Soc. Jpn. 88, 104705 (2019).

569. Mechanical Deformation and Electronic Structure of a Blue Copper Azurin in a Solid-State Junction

     C. Romero-Muñiz, M. Ortega, J. G. Vilhena, I. Diéz-Pérez, J. C. Cuevas, R. Pérez, and L. A. Zotti, Biomolecules 9, 506 (2019).

570. Synthesis of Intermetallic (Mg1−x,Alx)₂Ca by Combinatorial Sputtering

     P. Keuter, S. K. Aghda, D. Music, P. Kümmerl, and J. M. Schneider, Materials 12, 3026 (2019).

571. Universal Spin Diffusion Length in Polycrystalline Graphene

     A. W. Cummings, S. M. M. Dubois, J-C Charlier, and S. Roche, Nano Lett. 19, 7418-7426 (2019).

572. Bi doping-induced ferromagnetism of layered material SnSe₂ with extremely large coercivity

     J-H. Luo, B. Li, J-M Zhang, M-Z Zhong, Q-L Xia, Y-Z Nie, and G-H Guo, Journal of Magnetism and Magnetic Materials 486, 165269 (2019).

573. Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

     A. Bafekry, C. Stampfl, S. F. Shayesteh, and F. M. Peeters, Advanced Electronic Materials 5, 1900459 (2019).

574. Transport properties of topologically non-trivial bismuth tellurobromides Bi_nTeBr

     F. Pabst, D. Hobbis, N. Alzahrani, H. Wang, I. P. Rusinov, E. V. Chulkov, J. Martin, M. Ruck, and G. S. Nolas, Journal of Applied Physics 126, 105105 (2019).

575. Introducing novel electronic and magnetic properties in C₃N nanosheets by defect engineering and atom substitution

     A. Bafekry, S. F. Shayesteh, and F. M. Peeters, Physical Chemistry Chemical Physics 21, 21070 (2019).

576. First-principles calculation of optical responses based on nonorthogonal localized orbitals

     C. Wang, S. Zhao, X. Guo, X. Ren, B-L Gu, Y. Xu, and W. Duan, New Journal of Physics 21, 093001 (2019).

577. Quantum confinement-induced semimetal-to-semiconductor evolution in large-area ultra-thin PtSe2 films grown at 400 °C

     L. Ansari, S. Monaghan, N. McEvoy, C. Ó. Coileáin, C. P. Cullen, J. Lin, R. Siris, T. Stimpel-Lindner, K. F. Burke, G. Mirabelli, R. Duffy, E. Caruso, R. E. Nagle, G. S. Duesberg, P. K. Hurley, and F. Gity, npj 2D Mater. Appl. 3, 33 (2019).

578. Intrinsic persistent spin helix state in two-dimensional group-IV monochalcogenide MX monolayers (M=Sn or Ge and X=S, Se, or Te)

     M. A. U. Absor and F. Ishii, Phys. Rev. B, 100, 115104 (2019).

579. Universal short-range order and material dependent glass-forming ability of metallic liquids and glasses

     K. Nishio, A. K. A. Lu, and T. Miyazaki, Phys. Rev. Research 1, 012013(R) (2019).

580. Features of Diffusion of Lead Atoms Embedded into a Defective Cu(111) Surface

     A. S. Prostnev and B. R. Shub, Russian Journal of Physical Chemistry B 13, 543–547 (2019).

581. Ab initio study on the role of the crystalline symmetry in the stabilization of the magnetic order in Al-doped SnS

     C. I. Zandalazini and E. A. Albanesi, Journal of Magnetism and Magnetic Materials 484, 146-153 (2019).

582. Absolute and relative estimates of genetic and environmental variance in brain structure volumes

     L. T. Strike, N. K. Hansell, P. M. Thompson, G. I. de Zubicaray, K. L. McMahon, B. P. Zietsch, and M. J. Wright, Brain Structure and Function 224, 2805–2821 (2019).

583. Adsorption of Hydrogen on Gold–Nickel Nanoparticles: Simulation and Experiment

     N. V. Dokhlikova, M. V. Grishin, S. Yu. Sarvadii, and B. R. Shub, Russian Journal of Physical Chemistry B 13, 525-538 (2019).

584. Fluorine and hydrogen-based adhesive compositions and methods of making the same

     A. C. Chipara, M. Chipara, C. S. Tiwary, and P. M. Ajayan, Patent Application Publication, 1-36 (2019).

585. Hydrogenation of HOPG-supported Gold Nanoparticles: Features of Initial Stages

     A. K. Gatin, M. V. Grishin, N. V. Dokhlikova, S. Y. Sarvadii, and B. R. Shub, Crystals 9, 350 (2019).

586. Scanning tunneling microscopy on cleaved Mn₃Sn(0001) surface

     H.-H. Yang, C.-C. Lee, Y. Yoshida, M. Ikhlas, T. Tomita, A. Nugroho, T. Ozaki, S. Nakatsuji, and Y. Hasegawa, Scientific Reports 9, 9677 (2019).

587. Application of TiO₂-supported Au for ozone molecule removal from environment: a van der Waals-corrected DFT study

     A. Abbasi and J. J. Sardroodi, International Journal of Environmental Science and Technology, 16, 3483-3496 (2019).

588. The effect of electric current on chemical bonding of hydrogen adsorption on an aluminum nanowire

     M. Senami and S. Matsunaga, International Journal of Quantum Chemistry 119, e26004 (2019).

589. Computational analysis method of local electrical conductive property in nano-size materials

     M. Senami, M. Nakanishi, and A. Tachibana, AIP Advances 9, 025106 (2019).

590. A Solid‐State Protein Junction Serves as a Bias‐Induced Current Switch

     J. A. Fereiro, B. Kayser, C. R. Muñiz, A. Vilan, D. A. Dolgikh, R. V. Chertkova, J. C. Cuevas, L. A. Zotti, I. Pecht, M. Sheves, and D. Cahen, Angew. Chem. Int. Ed. 58, 1852–11859 (2019).

591. Carrier-induced antisymmetric–symmetric tendencies of spin stiffness in zigzag graphene nanoribbons

     T. B. Prayitno and F. Ishii, Journal of Physics: Condensed Matter 31, 365801 (2019).

592. Electric-field-induced Z₂ topological phase transition in strained single bilayer Bi(111)

     H. Sawahata, N. Yamaguchi, and F. Ishii, Applied Physics Express 12, 075009 (2019).

593. Tetrahedral coordination and low-spin configuration in a 5d oxide

     Q. Zhao, J.-H. Sim, Z. Zhang, H. Su, F. Han, Q. Zhang, B. Tian, Q. Xu, M. J. Han, C.-G. Duan, and J. F. Mitchell, Phys. Rev. Materials 3, 063607 (2019).

594. Singular Nonmagnetic Semiconductor ScH₃ Molecular Nanowire: A New Type of Room-Temperature Spintronic Material

     P. Lou and J. Y. Lee, J. Phys. Chem. C 123, 16994−17001 (2019).

595. Electronic Transport upon Adsorption of Biomolecules on Graphene

     S. J. Rodríguez, L. Makinistian, and E. A. Albanesi, Handbook of Graphene 6, 767–792 (2019).

596. Noncollinear magnetism in Lithium-doped zigzag graphene nanoribbons

     J. T. Liang, X. H. Yan, Y. Zhang, Y. D. Guo, and Y. Xiao, Journal of Magnetism and Magnetic Materials 480, 101-107 (2019).

597. Design of Biosensors Based Transition-Metal Dichalcogenide for DNA-base Detection: A First-Principles Density Functional Theory Study

     M. Sadeghi and M. Jahanshahi, Nanochem Res 4, 27-34 (2019).

598. Cell-Type Heterogeneity in Adipose Tissue Is Associated with Complex Traits and Reveals Disease-Relevant Cell-Specific eQTLs

     C. A. Glastonbury, A. C. Alves, J. S. El-Sayed Moustafa, and K. S. Small, The American Journal of Human Genetics 104, 1013–1024 (2019).

599. Calculating temperature-dependent properties of Nd₂Fe₁₄B permanent magnets by atomistic spin model simulations

     Q. Gong, M. Yi, R. F. L. Evans, B.-X. Xu, and O. Gutfleisch, Phys. Rev. B 99, 214409 (2019).

600. ELECTRONIC PROPERTIES OF GRAPHENE OXIDE IN THE PRESENCE OF CELLULOSE CHAINS: A DENSITY FUNCTIONAL THEORY APPROACH

     R. MAJIDI and H. R. TAGHIYARI, Cellulose Chem. Technol. 53, 411-416 (2019).

601. Role of coupling between surface orbitals in SOC enhanced spin splitting

     M. J. Szary, Surface Science 684, 12-17 (2019).

602. Discovery of Magnetic Topological Crystals

     I. Belopolski, ProQuest 13886182 (2019).

603. Density functional theory study of fullerenes adsorption on nitrogenated holey graphene sheet

     R. Majidi and M. Ghorbani, Fullerenes, Nanotubes and CarbonNanostructures 27, 601-606 (2019).

604. Transport properties of rocksalt-type cluster sulfides V4GeS8 and Mn substitution effect

     M. Miyata, T. Ozaki, and M. Koyano, Japanese Journal of Applied Physics 58, 061008 (2019).

605. Atomic and Electronic Structure and Chemical Properties of Coatings Based on Gold and Nickel Nanoparticles Deposited on Graphite

     M. V. Grishin, A. K. Gatin, N. V. Dokhlikova, N. N. Kolchenko, S. Y. Sarvadii, and B. R. Shub, Russian Journal of Physical Chemistry B 13, 9-15 (2019).

606. Self-healing of TiSiN/Ag coatings induced by Ag

     Y. Zhu, M. Dong, X. Zhao, J. Li, K. Chang, and L. Wang, J. Am. Ceram. Soc. 102, 7521 (2019).

607. Exploring Covariation between Traditional Markers of Metabolic Health and the Plasma Metabolomic Profile: A Classic Twin Design

     K. M. Bermingham, L. Brennan, R. Segurado, R. E. Barron, E. R. Gibney, M. F. Ryan, M. J. Gibney, and A. M. O’Sullivan, Journal of Proteome Research 18, 2613-2623 (2019).

608. Effect of BN nanodots on the electronic properties of alpha- and beta-graphyne sheets: a density functional theory study

     R. Majidi, H. Eftekhari, H. Bayat, Kh. Rahmani, and A.M. Khairogli, J. Theor. Appl. Phys. 13, 357364 (2019).

609. Multiscale simulations toward calculating coercivity of Nd-Fe-B permanent magnets at high temperatures

     Q. Gong, M. Yi, and B.-X. Xu, Phys. Rev. Materials 3, 084406 (2019).

610. The adsorption of sulfur dioxide and ozone molecules on boron nitride nanotubes: A DFT study

     A. Abbasi, J. Water Environ. Nanotechnol. 4, 147-156 (2019).

611. Coulomb-interaction effect on the two-dimensional electronic structure of the van der Waals ferromagnet Cr₂Ge₂Te₆

     M. Suzuki, B. Gao, K. Koshiishi, S. Nakata, K. Hagiwara, C. Lin, Y. X. Wan, H. Kumigashira, K. Ono, S. Kang, S. Kang, J. Yu, M. Kobayashi, S.-W. Cheong, and A. Fujimori, Phys. Rev. B 99, 161401(R) (2019).

612. Dual Cross-Linked Hydrogels That Undergo Structural Transformation via Selective Triggered Depolymerization

     D. Jung, K. M. Lee, T. Tojo, Y. Oh, H. Yoon, and H. Kim, Chem. Mater. 31, 6249 (2019).

613. OpenMX Viewer: A web-based crystalline and molecular graphical user interface program

     Y.-T. Lee and T. Ozaki, Journal of Molecular Graphics and Modelling 89, 192 (2019).

614. Density functional theory calculations of NO₂ and H₂S adsorption on the group 10 transition metal (Ni, Pd and Pt) decorated graphene

     Z. Bo, X. Guo, X. Wei, H. Yang, J. Yan, and K. Cen, Physica E: Low-dimensional Systems and Nanostructures 109, 156-163 (2019).

615. Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations

     A. Bafekry, M. Ghergherehchi, and S. F. Shayesteh, Phys. Chem. Chem. Phys. 21, 10552-10566 (2019).

616. C₃N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain

     A. Bafekry, S. F. Shayesteh, and F. M. Peeters, J. Phys. Chem. C 123, 12485-12499 (2019).

617. Valleytronic properties of monolayer WSe₂ in external magnetic field

     W. Liu, C. Luo, X. Tang, X. Peng, and J. Zhong, AIP Advances 9, 045222 (2019).

618. Electronic Structure and Properties of Novel Topological Phases and Ultra-thin Layered Materials

     B. Wang, ProQuest 13862483 (2019).

619. A Comprehensive Quantitative Genetic Analysis of Cerebral Surface Area in Youth

     J. E. Schmitt, M. C. Neale, L. S. Clasen, S. Liu, J. Seidlitz, J. N. Pritikin, A. Chu, G. L. Wallace, N. R. Lee, J. N. Giedd, and A. Raznahan, Journal of Neuroscience 39, 3028-3040 (2019).

620. First-principles Study of Spin-wave Excitations of 3d Transition Metals with Linear Combination of Pseudo-atomic Orbitals

     T. B. Prayitno and F. Ishii, J. Phys. Soc. Jpn. 88, 054701 (2019).

621. Large tunneling magnetoresistance in VSe2/MoS2 magnetic tunnel junction

     J. Zhou, J. Qiao, C.-G. Duan, A. Bournel, K. L. Wang, and W. Zhao, ACS Appl. Mater. Interfaces 11, 17647-17653 (2019).

622. Black Phosphorus

     K. Akiba, Electronic States of Narrow-Gap Semiconductors Under Multi-Extreme Conditions, 39-74 (2019).

623. Effect of randomly distributed asymmetric stone-wales defect on electronic and transport properties of armchair graphene nanoribbon

     M. Shakeri, Superlattices and Microstructures 128, 116-126 (2019).

624. The adsorption of sulfur trioxide and ozone molecules on stanene nanosheets investigated by DFT: Applications to gas sensor devices

     A. Abbasi and J. J. Sardroodi, J. Physica E: Low-dimensional Systems and Nanostructures 108, 382-390 (2019).

625. Microscopic understanding of magnetic interactions in bilayer CrI₃

     S. W. Jang, M. Y. Jeong, H. Yoon, S. Ryee, and M. J. Han, Phys. Rev. Materials 3, 031001(R) (2019).

626. Elastic constants of Dy₂Fe₁₄B crystal by ab-initio calculations

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627. Topological chiral crystals with helicoid-arc quantum states

     D. S. Sanchez, I. Belopolski, T. A. Cochran, X. Xu, J.-X. Yin, G. Chang, W. Xie, K. Manna, V. Süß, C.-Y. Huang, N. Alidoust, D. Multer, S. S. Zhang, N. Shumiya, X. Wang, G.-Q. Wang, T.-R. Chang, C. Felser, S-Y Xu, S. Jia, H. Lin, and M. Z. Hasan, Nature 567, 500-505 (2019).

628. Spin–orbit split two-dimensional states of BiTeI/Au(111) interfaces

     N. L. Zaitsev, R. Tonner, and I. A. Nechaev, Journal of Physics: Condensed Matter 31, 204001 (2019).

629. Effect of Coulomb Interactions on the Electronic and Magnetic Properties of Two-Dimensional CrSiTe₃ and CrGeTe₃ Materials

     S. Kang, S. Kang, and J. Yu, Journal of Electronic Materials 48, 1441-1445 (2019).

630. BPC₂: Graphene-like ternary semi-metal material

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631. Bond stretch isomerism in Be₃²⁻ driven by the Renner–Teller effect

     M. Homray, S. Mondal, A. Misra, and P. K. Chattaraj , Phys. Chem. Chem. Phys. 21, 7996-8003 (2019).

632. Magnetic order of Dy₂Fe₁₄B/Fe interface

     A. Chrobak, G. Ziółkowski, K. Granek, and D. Chrobak, International Journal of Applied Electromagnetics and Mechanics 59, 145-150 (2019).

633. Anomalous behavior of the quasi-one-dimensional quantum material Na₂OsO₄ at high pressure

     R. Sereika, K. Yamaura, Y. Jia, S. Zhang, C. Jin, H. Yoon, M. Y. Jeong, M. J. Han, D. L. Brewe, S. M. Heald, S. Sinogeikin, Y. Ding, H.-k.Mao, Materials Today Physics 8, 18-24 (2019).

634. Adsorption of O₃, SO₂ and SO₃ gas molecules on MoS₂ monolayers: A computational investigation

     A. Abbasi and J. J. Sardroodi, Applied Surface Science 469, 781-791 (2019).

635. Doping-induced persistent spin helix with a large spin splitting in monolayer SnSe

     M. A. U. Absor and F. Ishii, Phys. Rev. B 99, 075136 (2019).

636. Manifestation of exo-cyclic aromaticity in triangular heterocyclic B₂F₂X systems (X =O, S, Se, NH)

     M. Homray, S. Paul, and A. Misra, Bulletin of Materials Science 42, 46 (2019).

637. First-Principles Design of the Spinel Iridate Ir2O4 for High-Temperature Quantum Spin Ice

     S. Onoda and F. Ishii, Phys. Rev. Lett. 122, 067201 (2019).

638. Etiological influences on continuity and co‐occurrence of eating disorders symptoms across adolescence and emerging adulthood

     M. A. Waszczuk, T. Waaktaar, T. C. Eley, and S. Torgersen, Int J Eat Disord. 52, 554–563 (2019).

639. Charge density functional plus U calculation of lacunar spinel GaM₄Se₈(M = Nb, Mo, Ta, and W)

     H. Lee, M. Y. Jeong, J. H. Sim, H. Yoon, S. Ryee, and M. J. Han, EPL 125, 47005 (2019).

640. Suppressed and enhanced spin polarization in the 1ML-Pb/Ge(111)-1 1 system

     M. J. Szary, B. Pieczyrak, L. Jurczyszyn, and M. W. Radny, Applied Surface Science 466, 224-229 (2019).

641. Dynamic Interface Formation in Magnetic Thin Film Heterostructures

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642. Band crossings in honeycomb-layered transition metal compounds

     Y. Sugita and Y. Motome, Phys. Rev. B 99, 041101 (2019).

643. Topologically nontrivial phase and tunable Rashba effect in half-oxidized bismuthene

     M.-Y. Liu, Q.-Y. Chen, C. Cao, and Y. He, Phys. Chem. Chem. Phys. 21, 2899-2909 (2019).

644. Electronic transport in a graphene single layer: application in amino acid sensing

     S. J. Rodríguez and E. A. Albanesi, Phys. Chem. Chem. Phys. 21, 597 (2019).

645. Chapter 7 - TiO₂-Based Nanocarriers for Drug Delivery

     A. Abbasi, Nanocarriers for Drug Delivery Micro and Nano Technologies, 205-248 (2019).

646. Preparation of carbon-containing, compressible, microporous, polymeric monoliths that regulate macroscopic conductivity

     K. M. Lee, H. J. Kim, C.-S. Kang, T. Tojo, J. A. Chae, Y. Oh, M. C. Cha, K. S. Yang, Y. A. Kima, and H. Kim, Polym. Chem. 10 852-859 (2019).

647. Electronics Structure of Monochalcogenide Materials MX (M = Ge, Sn and Pb; X = S and Se) Buckled Square Lattice

     J. Hendrawan, M. A. U. Absor, M. Arifin, I. Jihad, and K. Abraha , IOP Conference Series: Materials Science and Engineering 515 012105 (2019).

648. Spin transport properties of Fe, Co and Ni doped hydrogenated zigzag silicene nanoribbons: Negative differential resistance and spin filtering effect

     M. Akbarzadeh, M. R. Roknabadi, S. R. Ghorbani, and M. Behdani, Superlattices and Microstructures 125, 95-102 (2019).

649. Encapsulation of small fullerenes into nitrogenated holey nanotubes: a density functional theory study

     R. Majidi, M. Odelius, and F. Babaee, Molecular Physics 117, 776-783 (2019).

650. First-Principles Study of Magnetoelectric Coupling at Fe/BiFeO₃(001) Interfaces

     K. Fujita and Y. Gohda, Phys. Rev. Applied 11, 024006 (2019).

651. TiO₂/GRAPHENE OXIDE HETEROSTRUCTURES FOR GAS-SENSING: INTERACTION OF NITROGEN DIOXIDE WITH THE PRISTINE AND NITROGEN MODIFIED NANOSTRUCTURES INVESTIGATED BY DFT

     A. Abbasi and J. J. Sardroodi, Surface Review and Letters 26, 1850170 (2019).

652. Efficient O(N) divide-conquer method with localized single-particle natural orbitals

     T. Ozaki, M. Fukuda, and G. Jiang, Phys. Rev. B 98, 245137 (2018).

653. First-principles prediction of one-dimensional giant Rashba splittings in Bi-adsorbed In atomic chains

     T. Tanaka and Y. Gohda, Phys. Rev. B 98, 241409 (2018).

654. Spin Excitations in a 4f−3d Heterodimer on MgO

     A. Singha, F. Donati, F.  D. Natterer, C. Wäckerlin, S. Stavrić, Z.  S. Popović, Ž. Šljivančanin, F. Patthey, and H. Brune, Phys. Rev. Lett. 121, 257202 (2018).

655. Systematic study of He induced nano-fiber formation of W and other period 6 transition metals

     Y. Ueda, N. Yamashita, K. Omoria, H. T. Lee, K. Ibano, and A. M. Ito, Journal of Nuclear Materials 511, 605-609 (2018).

656. Biaxial Strain based Performance Modulation of Negative-Capacitance FETs

     M. Kim, J. Seo, and M. Shin, 2018 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 318-322 (2018).

657. Large magnetic anisotropy in chemically engineered iridium dimer

     X. Liang, X. Wu, J. Hu, J. Zhao, and X. C. Zeng, Communications Physics 1, Article number:74 (2018).

658. First-principles study on substitution effects in Nd₂(Fe, X)₁₄B

     Y. Tatetsu, S. Tsuneyuki, and Y. Gohda, Materialia 4, 388-394 (2018).

659. Electric Field Dependence of Topological Edge States in One-Bilayer Bi(111): A First-Principles Study

     H. Sawahata, N. Yamaguchi, H. Kotaka, and F. Ishii, e-Journal of Surface Science and Nanotechnology 16, 427-430 (2018).

660. Optical and spin coherence properties of NV center in diamond and 3C-SiC

     G. D. Cheng, Y. P. Wan, and S. Y. Yan, Computational Materials Science 154, 60-64 (2018).

661. Ab initio electronic structure calculations of entire blue copper azurins

     C. Romero-Muñiz, M. Ortega, J. G. Vilhena, I. Díez-Pérez, J. C. Cuevas, R. Pérez, and L. A. Zotti, Phys. Chem. Chem. Phys. 20, 30392-30402 (2018).

662. Structural identification of silicene on the Ag(111) surface by atomic force microscopy

     L. Feng, K. Yabuoshi, Y. Sugimoto, J. Onoda, M. Fukuda, and T. Ozaki, Phys. Rev. B 98, 195311 (2018).

663. Large anomalous Nernst coefficient in an oxide skyrmion crystal Chern insulator

     Y. P. Mizuta, H. Sawahata, and F. Ishii, Phys. Rev. B 98, 205125 (2018).

664. Physical origin of inertness of Ta contacts on Bi₂Te₃

     D. Music, X. Chen, D. M. Holzapfel, H. M. Bilyalova, M. Helvaci, A. O. D. Heymann, S. K. Aghda, T. Maron, A. L. Ravensburg, J. A. Sälker, L. Schnelle, and L. A. Woeste, Journal of Applied Physics 124, 185106 (2018).

665. Atomic Structure and Local Electronic States of Single Pt Atoms Dispersed on Graphene

     K. Yamazaki, Y. Maehara, C.-C. Lee, J. Yoshinobu, T. Ozaki, and K. Gohara, J. Phys. Chem. C 122, 27292-27300 (2018).

666. Maximum quantum entropy method

     J.-H. Sim and M. J. Han, Phys. Rev. B 98, 205102 (2018).

667. Bi₂O₃/Ni-Bi₂O₃ system obtained via Ni-doping for enhanced PEC and photocatalytic activity supported by DFT and experimental study

     S. Singh and R. Sharma, Solar Energy Materials and Solar Cells 186, 208-216 (2018).

668. Electronic transport properties of linear carbon chains encapsulated inside single-walled carbon nanotubes

     T. Tojo, C. S. Kang, T. Hayashi, and Y. A. Kim, Carbon Letters 28, 60-65 (2018).

669. Tunable magnetic topological insulating phases in monolayer CrI₃

     S. Baidya, J. Yu, and C. H. Kim, Phys. Rev. B 98, 155148 (2018).

670. Anisotropic thermoelectric effect on phosphorene and bismuthene: first-principles calculations based on nonequilibrium Green's function theory

     Y. Tanaka, M. Saito, and F. Ishii, Japanese Journal of Applied Physics 57, 125201 (2018).

671. Adsorption Properties of the Film Formed by Gold and Copper Nanoparticles on Graphite

     A. K. Gatin, M. V. Grishin, N. V. Dokhlikova, S. A. Ozerin, S. Y. Sarvadii, and B. R. Shub, Nanotechnologies in Russia 13, 453-463 (2018).

672. Implementation of Generalized Bloch Theorem Using Linear Combination of Pseudo-Atomic Orbitals

     T. B. Prayitno and F. Ishii, J. Phys. Soc. Jpn. 87, 114709 (2018).

673. Nano-laminated thin film metallic glass design for outstanding mechanical properties

     P. Kontis, M. Köhler, S. Evertz, Y.-T. Chen, V. Schnabel, R. Soler, J. Bednarick, C. Kirchlechner, G. Dehm, D. Raabe, J. M. Schneider, and B. Gault, Scripta Materialia 155, 73-77 (2018).

674. Exploration of the adsorption of caffeine molecule on the TiO2 nanostructures: A density functional theory study

     A. Abbasi, J. Nanoanalysis 5, 255-276 (2018).

675. Structural and electronic properties of group-IV tin nanotubes and their effects on the adsorption of SO2 molecules: Insights from DFT computations

     A. Abbasi and J. J. Sardroodi, Journal of Applied Physics 124, 165302 (2018).

676. Hidden order in amorphous structures: Extraction of nearest neighbor networks of amorphous Nd–Fe alloys with Gabriel graph analyses

     A. Terasawa and Y. Gohda, The Journal of Chemical Physics 149, 154502 (2018).

677. Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation

     C. Lian, S.-Q. Hu, M.-X. Guan, and S. Meng, J. Chem. Phys. 149, 154104 (2018).

678. A Reversible Rocksalt to Amorphous Phase Transition Involving Anion Redox

     A. Sakuda, K. Ohara, T. Kawaguchi, K. Fukuda, K. Nakanishi, H. Arai, Y. Uchimoto, T. Ohta, E. Matsubara, Z. Ogumi, K. Kuratani, H. Kobayashi, M. Shikano, T. Takeuchi, and H. Sakaebe, Scientific Reports 8, 15086 (2018).

679. Quantified degeneracy, entropy, and metal-insulator transition in complex transition-metal oxides

     J.-H. Sim, S. Ryee, H. Lee, and M. J. Han, Phys. Rev. B 98, 165114 (2018).

680. Chemically driven surface effects in polar intermetallic topological insulators A₃Bi

     I. P. Rusinov, P. Golub, I. Y. Sklyadneva, A. Isaeva, T. V. Menshchikova, P. M. Echenique, and E. V. Chulkov, Phys. Chem. Chem. Phys. 20, 26372-26385 (2018).

681. Electrical-Equivalent van der Waals Gap for Two-Dimensional Bilayers

     D. Vaidya, S. Lodha, and S. Ganguly, Phys. Rev. Applied 10, 034070 (2018).

682. Non-collinear magnetism and electronic transport of boron or nitrogen doped zigzag graphene nanoribbon

     L. Jin-Tao, Y. Xiao-Hong, Z. Ying, and X. Yang, Acta Physica Sinica 68, 027101 (2018).

683. Density functional theory (DFT) study of O₃ molecules adsorbed on nitrogen-doped TiO₂/MoS₂ nanocomposites: applications to gas sensor devices

     A. Abbasi and J. J. Sardroodi, Journal of the Iranian Chemical Society 14, 2615-2626 (2018).

684. Alloy broadening of the transition to the nontrivial topological phase of Pb₁−_xSn_xTe

     A. Łusakowski, P. Bogusławski, and T. Story, Phys. Rev. B 98, 125203 (2018).

685. Electrides as a New Platform of Topological Materials

     M. Hirayama, S. Matsuishi, H. Hosono, and S. Murakami, Phys. Rev. X 8, 031067 (2018).

686. Charge density functional plus U theory of LaMnO₃: Phase diagram, electronic structure, and magnetic interaction

     S. W. Jang, S. Ryee, H. Yoon, and M. J. Han, Phys. Rev. B 98, 125126 (2018).

687. Tight-binding calculations of optical matrix elements for conductivity using nonorthogonal atomic orbitals: Anomalous Hall conductivity in bcc Fe

     C.-C. Lee, Y.-T. Lee, M. Fukuda, and T. Ozaki, Phys. Rev. B 98, 115115 (2018).

688. Inversion domain boundaries in MoSe₂ layers

     Q. D. Truong, N. T. Hung, Y. Nakayasua, K. Nayuki, Y. Sasaki, D. M. Kempaiah, L.-C. Yind, T. Tomai, R. Saito, and I. Honma, RSC Adv. 8, 33391-33397 (2018).

689. Deciphering the origin of nonlocal resistance in multiterminal graphene on hexagonal-boron-nitride with ab initio quantum transport: Fermi surface edge currents rather than Fermi sea topological valley currents

     J. M. Marmolejo-Tejada, H. García, M. D. Petrović, P.-H. Chang, X.-L. Sheng, A. Cresti, P. Plecháč, S. Roche, and B. K. Nikoli, Journal of Physics: Materials 1, 015006 (2018).

690. Electronic and magnetic properties of B, Al, N and P impurities in SnC nanoribbons: first-principles study

     H. Ghaziasadi and P. Nayebi, Materials Research Express 5, (2018).

691. Dirac nodal line in bilayer borophene: Tight-binding model and low-energy effective Hamiltonian

     M. Nakhaee, S. A. Ketabi, and F. M. Peeters, Phys. Rev. B 98, 115413 (2018).

692. Transport properties of Cu-AlF₃-W and Cu-AlF₃-Cu heterojunctions using STS measurements and a DFT-NEGF approach

     J. L. Navarro, J. C. Moreno-López, A. E. Candia, E. A. Albanesi, and M. C. G. Passeggi Jr., Results in Physics 10, 813-817 (2018).

693. First principles study of a heavily nitrogen-doped (10,0) carbon nanotube

     M. Jamshidi, M. Razmara, B. Nikfar, and M. Amiri, Physica E: Low-dimensional Systems and Nanostructures 103, 201-207 (2018).

694. Interpolymer Self-Assembly of Bottom-up Graphene Nanoribbons Fabricated from Fluorinated Precursors

     M. Ohtomo, H. Jippo, H. Hayashi, J. Yamaguchi, M. Ohfuchi, H. Yamada, and S. Sato, ACS Appl. Mater. Interfaces 10, 31623-31630 (2018).

695. Observation of topologically protected states at crystalline phase boundaries in single-layer WSe₂

     M. M. Ugeda, A. Pulkin, S. Tang, H. Ryu, Q. Wu, Y. Zhang, D. Wong, Z. Pedramrazi, A. Martín-Recio, Y. Chen, F. Wang, Z-X Shen, S-K Mo, O. V. Yazyev, and M. F. Crommie, Nature Communications 9, Article number: 3401 (2018).

696. Effect of external electric field on spin-orbit splitting of the two-dimensional tungsten dichalcogenides WX₂ (X = S, Se)

     Y. Affandi, M. A. U. Absor, and K. Abraha, Journal of Physics: Conference Series 1011, 012070 (2018).

697. An atom-to-circuit modeling approach to all-2D metal–insulator–semiconductor field-effect transistors

     B. Das and S. Mahapatra, npj 2D Materials and Applications 2, Article Number: 28 (2018).

698. First principle calculations of energy of agglomerated helium in the period 6 elements

     K. Omori, A. M. Ito, I. Mun, N. Yamashita, K. Ibano, H. T. Lee, and Y. Ueda, Nuclear Materials and Energy 16, 226-229 (2018).

699. First-principles Study of Rashba Spin Splitting at Strained SrTiO₃(001) Surfaces

     N. Yamaguchi and F. Ishii, e-Journal of Surface Science and Nanotechnology 16, 360-363 (2018).

700. Temperature dependence of the crystal structures and phase fractions of secondary phases in a Nd-Fe-B sintered magnet

     N. Tsuji, H. Okazaki, W. Ueno, Y. Kotani, D. Billington, A. Yasui, S. Kawaguchi, K. Sugimoto, K. Toyoki, T. Fukagawa, and others, Acta Materialia 154, 25-32 (2018).

701. First-principles study of phase transition, electronic, elastic and optical properties of defect chalcopyrite ZnGa₂Te₄ semiconductor under different pressures

     R. Mayengbam, S. K. Tripathy, G. Palaib, and S. S. Dhar, Journal of Physics and Chemistry of Solids 119, 193-201 (2018).

702. Magnetic interactions in PdCrO₂ and their effects on its magnetic structure

     M. D. Le, S. Jeon, A. I. Kolesnikov, D. J. Voneshen, A. S. Gibbs, J. Su. Kim, J. Jeong, H.-J. Noh, C. Park, J. Yu, T. G. Perring, and J.-G. Park, Phys. Rev. B 98, 024429 (2018).

703. Role of typical elements in Nd₂Fe₁₄X (X=B, C, N, O, F)

     Y. Tatetsu, Y. Harashima, T. Miyake, and Y. Gohda, Phys. Rev. Materials 2, 074410 (2018).

704. Electronic correlation in the quasi-two-dimensional electride Y₂C

     M. Hiraishi, K. M. Kojima, I. Yamauchi, H. Okabe, S. Takeshita, A. Koda, R. Kadono, X. Zhang, S. Matsuishi, H. Hosono, K. Hirata, S. Otani, and N. Ohashi, Phys. Rev. B 98, 041104 (2018).

705. First-principles study on thermoelectric properties of half-Heusler compounds CoMSb (M = Sc, Ti, V, Cr, and Mn)

     S. Minami, F. Ishii, Y. P. Mizuta, and M. Saito, Appl. Phys. Lett. 113, 032403 (2018).

706. Stability and Electronic Properties of PtPd Nanoparticles via MD and DFT Calculations

     I. V. Chepkasov, M. A. Visotin, E. A. Kovaleva, A. M. Manakhov, V. S. Baidyshev, and Z. I. Popov, J. Phys. Chem. C 122, 18070-18076 (2018).

707. Li₂S–Embedded copper metal–organic framework cathode with superior electrochemicalperformance for Li–S batteries

     Y. Feng, Y. Zhang, G. Du, J. Zhang, M. Liu, and and X. Qu, New J.Chem. 42, 13775 (2018).

708. First-Principles Quantum Transport Modeling of Spin-Transfer and Spin-Orbit Torques in Magnetic Multilayers

     B. K. Nikolić, K. Dolui, M. D. Petrović, P. Plecháč, T. Markussen, and K. Stokbro, Handbook of Materials Modeling, 1-35 (2018).

709. Electrically switchable Berry curvature dipole in the monolayer topological insulator WTe2

     S.-Y. Xu, Q. Ma, H. Shen, V. Fatemi, S. Wu, T.-R. Chang, G. Chang, et al., Nature Physics 14, 900-906 (2018).

710. Enhanced insulating behavior in the Ir-vacant Sr2Ir1–xO4 system dominated by the local structure distortion

     J. Cheng, P. Dong, B. Li, S. Liu, X. Wang, Y. Wang, and X. Li, Journal of Synchrotron Radiation 25, 1123-1128 (2018).

711. Giant Flexomagnetoelectric Effect in Dilute Magnetic Monolayer

     Y.‐H. Shen, Y.‐X. Song, W.‐Y. Tong, X.‐W. Shen, S.‐J. Gong, and C.‐G. Duan, Advanced Theory and Simulations 1, 1800048 (2018).

712. Calculating magnetic interactions in organic electrides

     T. J. Kim, H. Yoon, and M. J. Han, Phys. Rev. B 97, 214431 (2018).

713. Realization of intrinsically broken Dirac cones in graphene via the momentum-resolved electronic band structure

     C.-C. Lee, M. Fukuda, Y.-T. Lee, and T. Ozaki, Journal of Physics: Condensed Matter 30, 295502 (2018).

714. The effect of double counting, spin density, and Hund interaction in the different DFT+U functionals

     S. Ryee and M. J. Han, Scientific Reports 8, Article number: 9559 (2018).

715. Comparative study of DFT+U functionals for non-collinear magnetism

     S. Ryee and M. J. Han, Journal of Physics: Condensed Matter 30, 275802 (2018).

716. A First-principles Investigation of The Adsorption of CO and NO Molecules on Germanene

     M. R. A. Fauzan, W. D. Astuti, G. A. Fauzan, and Sholihun, Mater. Sci. Eng. 367, 012051 (2018).

717. Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO2/Stanene heterostructures employing DFT calculations

     A. Abbasi and J. J. Sardroodi, Applied Surface Science 442, 368-381 (2018).

718. Methane storage capacity of carbon fullerenes and their mechanical and electronic properties: Experimental and theoretical study

     R. Mohajeri, M. Jahanshahi, and M. G. Ahangari, Materials Chemistry and Physics 211, 192-199 (2018).

719. Structural and electronic properties of nitrogen-doped TiO₂ nanocrystals and their effects on the adsorption of CH₂O and SO₂ molecules investigated by DFT

     A. Abbasi and J. J. Sardroodi, Journal of the Iranian Chemical Society 15, 1431–1448 (2018).

720. The Interaction of Air Pollutant Molecules with Germanene and Silicene: a Density Functional Theory Study

     M. R. A. Fauzan, W. D. Astuti, G. A. Fauzan, and S. Sholihun, Molekul 13, 92-97 (2018).

721. Strong Rashba effect in the localized impurity states of halogen-doped monolayer PtSe₂

     M. A. U. Absor, I. Santoso, Harsojo, K. Abraha, H. Kotaka, F. Ishii, and M. Saito, Phys. Rev. B 97, 205138 (2018).

722. A Density Functional Theory-Based Study of Electronic and Optical Properties of Anatase Titanium Dioxide

     D. Dash, S. Chaudhury, and S. K. Tripathy, Advances in Communication, Devices and Networking 462, 57-67 (2018).

723. Interaction of sulfur trioxide molecules with armchair and zigzag stanene-based nanotubes: electronic properties exploration by DFT calculations

     A. Abbasi and J. J. Sardroodi, Adsorption 24, 443-458 (2018).

724. Electrical-field-induced magnetic Skyrmion ground state in a two-dimensional chromium tri-iodide ferromagnetic monolayer

     J. Liu, M. Shi, P. Mo, and J. Lu, AIP Advances 8, 055316 (2018).

725. Electronic band structure of 4d and 5d transition metal trichalcogenides

     Y. Sugita, T. Miyake, and Y. Motome, Physica B: Condensed Matter 536, 48-50 (2018).

726. Structural and Electronic Properties of α2-Graphyne Nanotubes: A Density Functional Theory Study

     R. Majidi, Journal of Electronic Materials 47, 2890-2896 (2018).

727. Linear scaling DFT calculations for large tungsten systems using an optimized local basis

     S. Mohr, M. Eixarch, M. Amsler, M. J. Mantsinen, and L. Genovese, Nuclear Materials and Energy 15, 64-70 (2018).

728. Local spin structure of the α-RuCl₃ honeycomb-lattice magnet observed via muon spin rotation/relaxation

     I. Yamauchi, M. Hiraishi, H. Okabe, S. Takeshita, A. Koda, K. M. Kojima, R. Kadono, and H. Tanaka, Phys. Rev. B. 97, 134410 (2018).

729. DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

     M. Rezvani, M. Darvish Ganji, S. Jameh-Bozorghic, and A.Niazi, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 194, 57-66 (2018).

730. Clear variation of spin splitting by changing electron distribution at non-magnetic metal/Bi₂O₃ interfaces

     H. Tsai, S. Karube, K. Kondou, N. Yamaguchi, F. Ishii, and Y. Otani, Scientific Reports 8, 5564 (2018).

731. Investigation of the adsorption of ozone molecules on TiO₂/WSe₂ nanocomposites by DFT computations: Applications to gas sensor devices

     A. Abbasi and J. J. Sardroodi, Applied Surface Science 436, 27 (2018).

732. New Asymmetric Atomistic Model for the Analysis of Phase-Engineered MoS2-Gold Top Contact

     R. Chakravarty, D. Saha, and S. Mahapatra, 2018 31st International Conference on VLSI Design and 2018 17th International Conference on Embedded Systems (VLSID), 139-142 (2018).

733. Theoretical study of the structural and electronic properties of novel stanene-based buckled nanotubes and their adsorption behaviors

     A. Abbasi, J. J. Sardroodi, A. R. Ebrahimzadeh, and M. Yaghoobi, Applied Surface Science 435, 733-742 (2018).

734. Ab initio quantum transport in polycrystalline graphene

     S. Dechamps, V-H Nguyen, and J-C Charlier, Nanoscale 10, 7759-7768 (2018).

735. Tight-binding model for borophene and borophane

     M. Nakhaee, S. A. Ketabi, and F. M. Peeters, Phys. Rev. B 97, 125424 (2018).

736. Doped Sc₂C(OH)₂ MXene: new type s-pd band inversion topological insulator

     E. Balcı, Ü. Ö. Akkuş, and S. Berber, Journal of Physics: Condensed Matter 30, 155501 (2018).

737. Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO₂ anatase nanoparticles

     A. Abbasi and J. J. Sardroodi, J. Nanoanalysis 5, 36-48 (2018).

738. Reliability and applicability of magnetic-force linear response theory: Numerical parameters, predictability, and orbital resolution

     H. Yoon, T. J. Kim, J.-H. Sim, S. W. Jang, T. Ozaki, and M. J. Han, Physical Review B 97, 125132 (2018).

739. Covalent triazine framework modified with coordinatively-unsaturated Co or Ni atoms for CO2　electrochemical reduction

     P. Su, K. Iwase, T. Harada, K. Kamiya, and S. Nakanishi, Chem. Sci. 9, 3941-3947 (2018).

740. Adsorption of DNA/RNA nucleobases onto single-layer MoS2 and Li-Doped MoS₂: A dispersion-corrected DFT study

     M. Sadeghi, M. Jahanshahia, M. Ghorbanzadeh, and G. Najafpour, Applied Surface Science 434, 176-187 (2018).

741. Structural and electronic properties of nitrogen-doped TiO2 nanocrystals and their effects on the adsorption of CH2O and SO2 molecules investigated by DFT

     A. Abbasi and J. J. Sardroodi, Journal of the Iranian Chemical Society 15, 1431-1448 (2018).

742. Two-Dimensional Lattices of VN: Emergence of Ferromagnetism and Half-Metallicity on Nanoscale

     A. V. Kuklin, S. A. Shostak, and A. A. Kuzubov, J. Phys. Chem. Lett. 9, 1422-1428 (2018).

743. Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

     T. Ohwaki, T. Ozaki, Y. Okuno, T. Ikeshoji, H. Imai, and M. Otani, Phys. Chem. Chem. Phys. 20, 11586-11591 (2018).

744. DFT-NEGF simulation of graphene-graphdiyne-graphene resonant tunneling transistor

     B. G. Shohany, M. R. Roknabadi, and A. Kompany, Computational Materials Science 144, 280-284 (2018).

745. A highly sensitive chemical gas detecting device based on N-doped ZnO as a modified nanostructure media: A DFT+NBO analysis

     A. Abbasi and J. J. Sardroodi, Applied Surface Science 668, 150 (2018).

746. Peculiar bonding associated with atomic doping and hidden honeycombs in borophene

     C.-C. Lee, B. Feng, M. D'angelo, R. Yukawa, R.-Y. Liu, T. Kondo, H. Kumigashira, I. Matsuda, and T. Ozaki, Phys. Rev. B 97, 075430 (2018).

747. Tunable spin splitting and spin lifetime in polar WSTe monolayer

     M. Adhib Ulil Absor, H. Kotaka, F. Ishii, and M. Saito , Japanese Journal of Applied Physics 57, 04FP01 (2018).

748. High-Throughput Computational Approach to Li/Vacancy Configurations and Structural Evolution during Delithiation: The Case of Li₂MnO₃ Surface

     T. V. T. Duy, T. Ohwaki, T. Ikeshoji, Y. Inoguchi, and H. Imai, The Journal of Physical Chemistry C 122, 5496-5508 (2018).

749. Unconventional superconductivity in iron pnictides: Magnon mediated pairing

     R. Kar, B. C. Paul, and A. Misra, Physica C: Superconductivity and its Applications 545, 18 (2018).

750. First-principles study of electric-field-induced topological phase transition in one-bilayer Bi(111)

     H. Sawahata, N. Yamaguchi, H. Kotaka, and F. Ishii, Japanese Journal of Applied Physics 57, 030309 (2018).

751. Ab Initio Study on Electronic Sorting of Single-Wall Carbon Nanotubes Using Sodium Dodecyl Sulfate

     M. Ohfuchi, J. Phys. Chem. C 122, 4691-4697 (2018).

752. Density functional theory investigation of the interactions between the buckled stanene nanosheet and XO₂ gases (X = N, S, C)

     A. Abbasi and J.J. Sardroodi, Computational and Theoretical Chemistry 1125, 15 (2018).

753. Thermoelectric Properties for a Suspended Microribbon of Quasi-One-Dimensional TiS₃

     T. Sakuma, S. Nishino, M. Miyata, and M. Koyano, Journal of Electronic Materials 47, 3177–3183 (2018).

754. Remediation of phenol-contaminated water by pristine and functionalized SWCNTs: Ab initio van der Waals DFT investigation

     T. Sakuma, S. Nishino, M. Miyata, and M. Koyano, Diamond and Related Materials 82, 7-18 (2018).

755. Structural and electronic properties of nitrogenated holey nanotubes: A density functional theory study

     R. Majidi, M. Odelius, and S. AlTaha, Diamond and Related Materials 82, 96-101 (2018).

756. Ultrathin silicon oxynitride layer on GaN for dangling-bond-free GaN/insulator interface

     K. Nishio, T. Yayama, T. Miyazaki, N. Taoka, and M. Shimizu, Scientific Reports 8, Article number: 1391 (2018).

757. A highly specific heterostructure composed of N-doped TiO₂ anatase nanoparticles and double layer Au for detection of thiophene molecule: A DFT study

     A. Abbasi and J.J. Sardroodi, Indian Journal of Chemistry-Section A (IJC-A) 57A, 34-43 (2018).

758. Electron Theory on Grain-Boundary Structures and Local Magnetic Properties of Neodymium Magnets

     Y. Gohda, Y. Tatetsu, and S. Tsuneyuki, Materials Transactions 59, 332-337 (2018).

759. The Role of the Oxygen Impurity on the Electronic Properties of Monolayer Graphene: A Density-Functional Study

     M. Y. Hanna, I. Santoso, M. A. U. Absor et al, J. Phys.: Conf. Ser. 1011, 012071 (2018).

760. Measurement of the bulk and surface bands in Dirac line-node semimetal ZrSiS

     G.-H. Hong et al, Chin. Phys. B 27, 017105 (2018).

761. Multiple Dirac cones and topological magnetism in honeycomb-monolayer transition metal trichalcogenides

     Y. Sugita, T. Miyake, and Y. Motome, Phys. Rev. B 97, 035125 (2018).

762. ADSORPTION OF THIOPHENE ON N-DOPED TiO₂/MoS₂ NANOCOMPOSITES INVESTIGATED BY VAN DER WAALS CORRECTED DENSITY FUNCTIONAL THEORY

     A. Abbasi and J.J. Sardroodi, Surface Review and Letters 25, 1850038 (2018).

763. Rectification Ratio Enhancement and Functionalized Pyrene: DFT+NEGF

     S. Afshari, Physical Chemistry Research 6 (2018).

764. A van der WAALS CORRECTED DFT STUDY OF CHEMICAL SENSING OF SULFUR DIOXIDE MOLECULE BY NITROGEN-DOPED Au DECORATED TiO₂ NANOPARTICLES

     A. Abbasi and J.J. Sardroodi, Surface Review and Letters 25, 1950003 (2018).

765. Electronic Behavior of Doped Graphene Nanoribbon Device: NEGF+DFT

     S. Afshari, J. J. Sardroodi, and H. Mohammadpour, J. Nanoanalysis 4, 272-279 (2017).

766. High-Throughput Screening of Sulfide Thermoelectric Materials Using Electron Transport Calculations with OpenMX and BoltzTraP

     M. Miyata, T. Ozaki, T. Takeuchi, S. Nishino, M. Inukai, and M. Koyano, Journal of Electronic Materials 47, 3254-3259 (2017).

767. Prediction of ferromagnetism in MnB and MnC on nonmagnetic transition-metal surfaces studied by first-principles calculations

     S. Nakamura and Y. Gohda, Phys. Rev. B 96, 245416 (2017).

768. Effects of Si/SiO₂ interface stress on the performance of ultra-thin-body field effect transistors: a first-principles study

     H.-E. Jung and M. Shin, 2018 Nanotechnology 29, 025201 (2017).

769. Spin-dependent structural, electronic and transport properties of armchair graphyne nanoribbons doped with single transition-metal atom, using DFT calculations

     S. Golafrooz Shahri, M. R. Roknabadi, and R. Radfar, Journal of Magnetism and Magnetic Materials 443, 96 (2017).

770. Ethylene Hydrogenation on a Platinum Nanocoating at Various Electric Potentials

     V. N. Korchak, M. V. Grishin, M. Ya. Bykhovskii, A. K. Gatin, V. G. Slutskii, V. A. Kharitonov, S. A. Tsyganov, and B. R. Shub, Russian Journal of Physical Chemistry B 6, 932-936 (2017).

771. Unconventional Chiral Fermions and Large Topological Fermi Arcs in RhSi

     G. Chang, S.-Y. Xu, B. J. Wieder, D. S. Sanchez, S.-M. Huang, I. Belopolski, T.-R. Chang, S. Zhang, A. Bansil, H. Lin, and M. Z. Hasan, Phys. Rev. Lett. 119, 206401 (2017).

772. The lone-pair-electron-driven phase transition and order–disorder processes in thermochromic (2-MIm)SbI₄ organic–inorganic hybrid

     A. Gągor, G. Banach, M. Węcławik, A. Piecha-Bisiorekc, and R. Jakubas, Dalton Trans. 47, 16605-16614 (2017).

773. Giant positive magnetoresistance in half-metallic double-perovskite Sr2CrWO6 thin films

     J. Zhang, W.-J. Ji, J. Xu, X.-Y. Geng, J. Zhou, Z.-B. Gu, S.-H. Yao, and S.-T. Zhang, Science Advances 3, e1701473 (2017).

774. Adsorption of toxic SOx molecules on heterostructured TiO₂/ZnO nanocomposites for gas sensing applications: a DFT study

     A. Abbasi and J.J. Sardroodi, Scientific Reports 7, 15744 (2017).

775. Thermal expansion of Pd-based metallic glasses by ab initio methods and high energy X-ray diffraction

     S. Evertz, D. Music, V. Schnabel, J. Bednarcik, and J. M. Schneider, Scientific Reports 7, 15744 (2017).

776. On atomic mechanisms governing the oxidation of Bi₂Te₃

     D. Music, K. Chang, P. Schmidt1, F. N. Braun, M. Heller, S. Hermsen, P. J. Pöllmann, T. Schulzendorff., and C. Wagner, Journal of Physics: Condensed Matter 29, 485705 (2017).

777. Theoretical prediction of two-dimensional functionalized MXene nitrides as topological insulators

     Y. Liang, M. Khazaei, A. Ranjbar, M. Arai, S. Yunoki, Y. Kawazoe, H. Weng, and Z. Fang, Phys. Rev. B 96, 195414 (2017).

778. Strain-induced large spin splitting and persistent spin helix at LaAlO₃/SrTiO₃ interface

     N. Yamaguchi and F. Ishii, Appl. Phys. Express 10 123003 (2017).

779. Interplay Between Cr Dopants and Vacancy Clustering in the Structural and Optical Properties of WSe2

     C.-H. Ho et al, ACS Nano. 11, 11162-11168 (2017).

780. First-principles study of coronene adsorption on hexagonal boron nitride substrate

     Y. Nishida, T. Yoshida, R. Ifuku, and T. Sakai, Surface Science 664, 56 (2017).

781. Polarity tuning of spin-orbit-induced spin splitting in two-dimensional transition metal dichalcogenides

     M. A. U. Absor, I. Santoso, Harsojo, K. Abraha, H. Kotaka, F. Ishii, and M. Saito, Journal of Applied Physics 122, 153905 (2017).

782. Adsorption of film-forming species on NbO and NbO2 surfaces

     D. Music, P. Schmidt, and S. Mráz, Journal of Vacuum Science & Technology A 35, 061512 (2017).

783. Performance investigation of uniaxially strained phosphorene n-MOSFETs

     S. Jung, J. Seo, S. Heo, and M. Shin, IEEE Xplore 17291190 (2017).

784. Experimental and theoretical exploration of mechanical stability of Pt/NbO2 interfaces for thermoelectric applications

     D. Music, P. Schmidt, and A. Saksena, J. Phys. D: Appl. Phys. 50, 455502 (2017).

785. Graphene for amino acid biosensing: Theoretical study of the electronic transport

     S. J. Rodríguez, L. Makinistian, and E. A. Albanesi, Applied Surface Science 419, 540 (2017).

786. Spinless hourglass nodal-line semimetals

     R. Takahashi, M. Hirayama, and S. Murakami, Phys. Rev. B 96, 155206 (2017).

787. Graphdiyne nanoribbons with open hexagonal rings: Existence of topological unprotected edge states

     C. Chen, J. Li, and X.-L. Sheng, Physics Letters A 381, 3337 (2017).

788. Pressure tuning of bond-directional exchange interactions and magnetic frustration in the hyperhoneycomb iridate β − Li₂IrO₃

     L. S. I. Veiga et al, Physics Letters B 96, 140402 (2017).

789. Direct experimental observation of the molecular J eff = 3/2 ground state in the lacunar spinel GaTa4Se8

     M. Y. Jeong, S. H. Chang, B. H. Kim, J.-H. Sim, A. Said, D. Casa, T. Gog, E. Janod, L. Cario, S. Yunoki, M. J. Han, and J. Kim, Nature Communications 8, 782 (2017).

790. First-principles study on thermoelectric transport properties of Ca₃Si₄

     S. Yabuuchi, Y. Kurosaki, A. Nishide, N. Fukatani, and J. Hayakawa, Phys. Rev. Materials 1, 045405 (2017).

791. Defect-induced large spin-orbit splitting in monolayer PtSe₂

     M. A. U. Absor, I. Santoso, Harsojo, K. Abraha, F. Ishii, and M. Saito, Phys. Rev. B 96, 115128 (2017).

792. Structural and electronic properties of CO molecule adsorbed on the TiO2 supported Au overlayers: Insights from density functional theory computations

     A. Abbasi and J. J. Sardroodi, Int. J. Nano Dimens. 8, 329-340 (2017).

793. EFFECT OF TRANSITION METAL DOPING ON MAGNETIZATION AND SPIN TRANSPORT OF DOMAIN WALL MADE BY NICKEL ATOMIC CHAIN

     Y. ZHANG, X. H. YAN, Y. D. GUO, and Y. XIAO, Surface Review and Letters 26, 1950012 (2017).

794. Magnetization distribution and spin transport of graphene/h-BN/graphene nanoribbon-based magnetic tunnel junction

     Y. Zhang, X. H. Yan, Y.D. Guo, and Y. Xiao, Physics Letters A 381, 2949 (2017).

795. Theoretical Compton profile of diamond, boron nitride and carbon nitride

     J. C. Aguiar, C. R. Quevedo, J. M. Gomez, and H. O. Di Rocco, Physica B: Condensed Matter 521, 361 (2017).

796. Adsorption and dissociation of SO3 on N-doped TiO2 supported Au overlayers investigated by van der Waals corrected DFT

     A. Abbasi and J. J. Sardroodi, Surface Science 663, 35 (2017).

797. Designing Kitaev Spin Liquids in Metal-Organic Frameworks

     M. G. Yamada, H. Fujita, and M. Oshikawa, Phys. Rev. Lett. 119, 057202 (2017).

798. Engineering the magnetic properties of zigzag graphene nanoribbon by epoxy chains

     H. H. Pu, S. H. Rhim, M. Gajdardziksa-Josifovska, C. J. Hirschmugl, M. Weinert, and J. H. Chen, Materials Research Express 4, 057202 (2017).

799. The diode characteristics and rectification effect of three nanodevice containing graphene and oxidized graphene nanoribbons: A density functional theory + non-equilibrium Green’s function study

     A. Jalalinia, A. Abbasi, J. J. Sardroodi, and A. R. Ebrahimzadeh, Computational Materials Science 137, 125 (2017).

800. An innovative gas sensor system designed from a sensitive nanostructured ZnO for the selective detection of SOx molecules: a density functional theory study

     A. Abbasi and J. J. Sardroodi, New J. Chem. 41, 12569 (2017).

801. Theoretical Prediction of the Intrinsic Half-metallicity in One-dimensional Cr2NO2 Nanoribbons

     W. Guo and L. Yi, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 36, 1544 (2017).

802. Adsorption and dissociation of H2S on nitrogen-doped TiO2 anatase nanoparticles: Insights from DFT computations

     A. Abbasi and J. J. Sardroodi, Surfaces and Interfaces 8, 15 (2017).

803. Enhanced thermal stability of RuO₂/polyimide interface for flexible device applications

     D. Music, P. Schmidt, and K. Chang, Materials Research Express 4, 095303 (2017).

804. Ab initio characterization and experimental validation on the roles of oxygen-containing groups in graphene based formaldehyde sensors

     L. Duan, Z. Bo, X. Chen, H. Qi, J. Yan and K. Cen, Analyst 143, 106-115 (2017).

805. Highly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study

     A. Abbasi and J. J. Sardroodi, J. Nanoanalysis 4, 169-180 (2017).

806. Negative tunneling magnetoresistance of Fe/MgO/NiO/Fe magnetic tunnel junction: Role of spin mixing and interface state

     Y. Zhang1, X. H. Yan, Y. D. Guo, and Y. Xiao, Appl. Phys. Lett. 111, 072405 (2017).

807. A novel strategy for SOx removal by N-doped TiO2/WSe2 nanocomposite as a highly efficient molecule sensor investigated by van der Waals corrected DFT

     A. Abbasi and J. J. Sardroodi, Computational and Theoretical Chemistry 1114, 8-19 (2017).

808. The Performance of Uniaxially Strained Phosphorene Tunneling Field- Effect Transistors

     J. Seo, S. Jung, and M. Shin, IEEE Electron Device Letters 38, 1150-1152 (2017).

809. Proximity Band Structure and Spin Textures on Both Sides of Topological-Insulator/Ferromagnetic-Metal Interface and Their Charge Transport Probes

     J. M. M-Tejada, K. Dolui, P. Lazić, P.-H. Chang, S. Smidstrup, D. Stradi, K. Stokbro, and B. K. Nikolić, Nano Lett. 17, 5626-5633 (2017).

810. Reduced band gap & charge recombination rate in Se doped α-Bi₂O₃ leads to enhanced photoelectrochemical and photocatalytic performance: Theoretical & experimental insight

     R. Sharma, M. Khanuja, S. N. Sharma, and O. P. Sinha, International Journal of Hydrogen Energy 42, 20638-20648 (2017).

811. Transition of the Interface between Iron and Carbide Precipitate From Coherent to Semi-Coherent

     H. Sawada, S. Taniguchi, K. Kawakami, and T. Ozaki, Metals 7, 277 (2017).

812. Magnetic ground state of SrRuO₃ thin film and applicability of standard first-principles approximations to metallic magnetism.

     S. Ryee and M. J. Han, Sci Rep. 7, 4635 (2017).

813. Magnetic Ordering in Gold Nanoclusters

     M. Agrachev et al, ACS Omega 2, 2607 (2017).

814. Interaction of vacancies on the Cu(001) surface

     A. S. Prostnev and B. R. Shub, Russian Journal of Physical Chemistry B 11, 538 (2017).

815. Development of Li₂TiS₃-Li₃NbS₄ by a mechanochemical process

     A. Sakuda et al., J. Ceram. Soc. Jap. 125, 4-1-4-4 (2017).

816. Mechanism of dicarbonyl(2,4-pentanedionato)iridium(I) decomposition on iron surface and in gas phase: Complex experimental and theoretical study

     E. A. Kovaleva, A. A. Kuzubov, E. S. Vikulova, T. V. Basova, and N. B. Morozova, J. Mol. Struc. 1146, 677-683 (2017).

817. First-principles investigation on vibrational properties of coinage metal (4, 2) nanotubes

     A. Yang, D. Li, Y. Zhen, G. Chen, and P. Guo, Computational and Theoretical Chemistry 1117, 285 (2017).

818. Amorphous Metal Polysulfides: Electrode Materials with Unique Insertion/Extraction Reactions

     A. Sakuda, K. Ohara, K. Fukuda, K. Nakanishi, T. Kawaguchi, H. Arai, Y. Uchimoto, T. Ohta, E. Matsubara, Z. Ogumi, T. Okumura, H. Kobayashi, H. Kageyama, M. Shikano, H. Sakaebe, and T. Takeuchi, J. Am. Chem. Soc. 139, 8796–8799 (2017).

819. Mass Spectrometry investigation of 17alpha-Ethinylestradiol and Drospirenone complete removal from synthetic wastewater using Ozonation

     P. H. Amaral et al., J. Appl. Pharmaceutical Science 7, 124 (2017).

820. Interaction study of nitrogen ion beam with silicon

     M. E. Schmidt, X. Zhang, Y. Oshima, and L. T. Anh, J. Vac. Sci. & Tech. B, Nanotech. and Microelec.: Materials, Processing, Measurement, and Phenomena 35, 03D101 (2017).

821. Interfacial charge transport behavior and thermal profiles of vertically oriented graphene-bridged supercapacitors

     Z. Bo et al., Phys. Status Solidi B 254, 1600804 (2017).

822. Correlative plasma-surface model for metastable Cr-Al-N: Frenkel pair formation and influence of the stress state on the elastic properties

     D. Music, L. Banko, H. Ruess, M. Engels, A. Hecimovic, D. Grochla, D. Rogalla, T. Brögelmann, A. Ludwig, A. von Keudell, K. Bobzin, and J. M. Schneider, Journal of Applied Physics 121, 215108 (2017).

823. Multiscale modeling of electrical conductivity of carbon nanotubes based polymer nanocomposites

     K. Y. Khromov, A. A. Knizhnik, B. V. Potapkin, and J. M. Kenny, Journal of Applied Physics 121, 225102 (2017).

824. Point defects in Ga-implanted SiC: Experiment and theory

     G. Alfieri, L. Knoll, L. Kranz, R. Minamisawa, and V. Sundaramoorthy, Journal of Applied Physics 121, 245703 (2017).

825. A critical point in Sr_2-xIrO₄ and less distorted IrO₆ octahedra induced by deep Sr-vacancies

     J. Cheng et al., Materials Research Bulletin 90, 1-7 (2017).

826. Chemical misfit origin of solute strengthening in iron alloys

     M. Wakeda, T. Tsuru, M. Kohyama, T. Ozaki, H. Sawada, M. Itakura, and S. Ogata, Acta Materialia 131, 445 (2017).

827. A critical point in Sr_2-xIrO4 and less distorted IrO₆ octahedra induced by deep Sr-vacancies

     J. Cheng et al., Materials Research Bulletin 90, 1-7 (2017).

828. Ultra-stiff metallic glasses through bond energy density design

     V. Schnabel, M. Köhler, D. Music, J. Bednarcik, W. J. Clegg, D. Raabe, and J. M Schneider, Journal of Physics: Condensed Matter 29, 265502 (2017).

829. Magnetic order and noncollinear spin transport of domain walls based on zigzag graphene nanoribbons

     Y. Zhang, X. H. Yan, Y. D. Guo, and Y. Xiao, Journal of Applied Physics 121, 174303 (2017).

830. First-Principles-Based Quantum Transport Simulations of Monolayer Indium Selenide FETs in the Ballistic Limit

     Y. Ahn and M. Shin, IEEE Transactions on Electron Devices 64, 2129 (2017).

831. Quantum-chemical Research of Endohedral Yttrium Metallofullerenes

     A. S. Kholtobina, D. I. Tsyplenkova, A. A. Kuzubov, M. A. Visotin, and A. S. Fedorov, Journal of Siberian Federal University. Mathematics & Physics 2017 10, 422-428 (2017).

832. A novel nitrogen dioxide gas sensor based on TiO₂-supported Au nanoparticles: a van der Waals corrected DFT study

     A. Abbasi and J. J. Sardroodi, Journal of Nanostructure in Chemistry 7, 121-132 (2017).

833. Theory of sulfur-vacancy defect in diamond: a comparable NV^-1 isoelectronic center

     G. D. Cheng, Q. Huang, Y. H. Shen, H. F. Huang, and L. Yan, Int. J. Light and Electron Optics 136, 151-156 (2017).

834. Interaction of vacancies on the Cu(001) surface

     A. S. Prostnev and B. R. Shub, Russian Journal of Physical Chemistry B 11, 538-541 (2017).

835. Resonance tunneling electron-vibrational spectroscopy of polyoxometalates

     F. I. Dalidchik, S. A. Kovalevskii and E. M. Balashov, The Journal of Chemical Physics 146, 194308 (2017).

836. Experimental and Theoretical Investigations of Surface-Assisted Graphene Nanoribbon Synthesis Featuring Carbon–Fluorine Bond Cleavage

     H. Hayashi, J. Yamaguchi, H. Jippo, R. Hayashi, N. Aratani, M. Ohfuchi, S. Sato, and H. Yamada, ACS Nano 11, 6204-6210 (2017).

837. Quantum mechanically guided design of amorphous Si–Al–M (M = 3d metals) anodes for Li ion batteries

     K. Chang, D. Music, M. Strafela, S Ulrich and J. M. Schneider, Solid State Ionics 303, 47 (2017).

838. Origin of the apparent delocalization of the conduction band in a high-mobility amorphous semiconductor

     A. de Jamblinne de Meux, G. Pourtois, J. Genoe, and P. Heremans, J. Phys.: Condens. Matter 29, 255702 (2017).

839. Emergence of topological semimetals in gap closing in semiconductors without inversion symmetry

     S. Murakami, M. Hirayama, R. Okugawa, and T. Miyake, Sci. Adv. 3, e1602680 (2017).

840. ELECTRONIC PROPERTIES OF O-DOPED POROUS GRAPHENE AND BIPHENYLENE CARBON: A DENSITY FUNCTIONAL THEORY STUDY

     R. MAJIDI, M. SAADAT, and S. DAVOUDI, Romanian Reports in Physics 69, 509 (2017).

841. Comparison between helium plasma induced surface structures in group 5 (Nb, Ta) and group 6 elements (Mo, W)

     K. Omori, A. M. Ito, K. Shiga, N. Yamashita, K. Ibano, H. T. Lee, and Y. Ueda, Journal of Applied Physics 121, 155301 (2017).

842. Realizing Haldane model in Fe-based honeycomb ferromagnetic insulators

     H.-S. Kim and H.-Y. Kee, npj Quantum Materials 2, 20 (2017).

843. Single-particle excitation of core states in epitaxial silicene

     C.-C. Lee, J. Yoshinobu, K. Mukai, S. Yoshimoto, H. Ueda, R. Friedlein, A. Fleurence, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 95, 115437 (2017).

844. Platinum atomic contacts: From tunneling to contact

     L. A. Zotti and R. Pérez, Phys. Rev. B 95, 125438 (2017).

845. Asymmetric Junctions in Metallic–Semiconducting–Metallic Heterophase MoS₂

     D. Saha and S. Mahapatra, IEEE Transactions on Electron Devices 64, 2457 (2017).

846. Platinum adsorption onto graphene and oxidized graphene: A quantum mechanics study

     S. A. Jafari, M. Jahanshahi, and M. G. Ahangari, Materials Chemistry and Physics 190 (2017).

847. Anisotropic transport in 1T′ monolayer MoS2 and its metal interfaces

     D. Saha and S. Mahapatra Phys. Chem. Chem. Phys. 19, 10453 (2017).

848. Photon energy dependent circular dichroism in angle-resolved photoemission from Au(111) surface states

     H. Ryu, I. Song, B. Kim, S. Cho, S. Soltani, T. Kim, M. Hoesch, C. H. Kim, and C. Kim, Phys. Rev. B 95, 115144 (2017).

849. Adsorption Behaviors of Curcumin on N-doped TiO2 Anatase Nanoparticles: Density Functional Theory Calculations,

     A. Abbasi and J.J. Sardroodi, Journal of Nanoanalysis 10, 85 (2017).

850. Dirac Fermions in Borophene,

     B. Feng et al., Phys. Rev. Lett. 118, 096401 (2017).

851. A paramagnetic neutral C_BV_N center in hexagonal boron nitride monolayer for spin qubit application

     G. D. Cheng et al., Comp. Materials Scicence 129, 247 (2017).

852. Interaction study of nitrogen ion beam with silicon

     M. E. Schmidt, X. Zhang, Y. Oshima, and L. T. Anh, Journal of Vacuum Science & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena 35, 03D101 (2017).

853. Theoretical investigation of the adsorption behaviors of CO and CO2 molecules on the nitrogen-doped TiO2 anatase nanoparticles: Insights from DFT computations

     A. Abbasi and J. J. Sardroodi, J. Theor. Comput. Chem. 16, 1750005 (2017).

854. Structural and electronic properties of C and BN nanotubes based on periodic fullerenes: A density functional theory study

     R. Majidi and M. Ghorbani Fullerenes, Nanotubes and Carbon Nanostructures 25(4), 265 (2017)

855. Electronic Transport in Oxidized Zigzag Graphene Nanoribbons

     V. S. P. C. Kolli, V. Kumar, S. Shukla, and S. Saxena, Materials Research Society 2, 97-101 (2017).

856. Absolute Binding Energies of Core Levels in Solids from First Principles

     T. Ozaki and C.-C. Lee, Phys. Rev. Lett. 118, 026401 (2017).

857. Thermoelectric properties of high power factor sulfide NiSbS and Co substitution system Ni_1-xC_xSbS

     M. Miyata, T. Ozaki, S. Nishino, and M. Koyano, Jap. J. Appl. Phys. 56, 021801 (2017).

858. Topology and electronic structure of flexible (Nb,Ru)O₂ thermoelectrics

     D. Music, V. Schnabel, and J. Bednarcik, J. Phys.: Condens. Matter 29, 085701 (2017).

859. Formation of intermediate band and low recombination rate in ZnO-BiVO4 heterostructured photocatalyst: Investigation based on experimental and theoretical studies

     S. Singh et al., Korean J. Chem. Eng. 34, 500 (2017).

860. Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2NH2 and -COOH groups

     S. J. Rodriguez, L. Makinistian, and E. Albanesi, J. Computational Electronics 16, 127-132 (2017).

861. Optical properties of oxidized single-wall carbon nanotubes

     M. Ohfuchi and Y. Miyamoto, Carbon 114, 418-423 (2017).

862. Topological Dirac nodal lines and surface charges in fcc alkaline earth metals

     M. Hirayama, R. Okugawa, T. Miyake, and S. Murakami, Nature Communications 8, 14022 (2017).

863. How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching

     U. Khalilov, A. Bogaerts, B. Xu, T. Kato, T. Kaneko, and E.C. Neyts, Nanoscale 9, 1653-1661 (2017).

864. Elastic properties of amorphous T_0.75Y_0.75B₁₄ (T=Sc, Ti, V, Y, Zr, Nb) and the effect of O incorporation on bonding, density and elasticity (T'=Ti, Zr)

     O. Hunold et al., J. Phys.: Condens. Matter 29, 085404 (2017).

865. Adsorption of H2S molecule on TiO2/Au nanocomposites: A density functional theory study

     A. Abbasi and J. J. Sardroodi, Nanochem Res 2, 1-7 (2017).

866. Theoretical study of deposition-induced point defects in ZnO

     D. Music et al., Surface and Coatings Technology 309, 531-535 (2017).

867. Calculations of chemical shifts of x-ray emission spectra and effective states of Nb atom in the Niobates

     Y. V. Lomachuk et al., Nonlinear Phenomena in Complex Systems 20, 170-176 (2017).

868. Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions

     L. Koziol, L.E. Fried, and N. Goldman, J. Chem. Theory Comput. 13, 135-146 (2017).

869. Van der Waals corrected DFT study on the adsorption behaviors of TiO₂ anatase nanoparticles as potential molecule sensor for thiophene detection

     A. Abbasi and J. J. Sardroodi, J. Water Environ. Nanotechnol. 2, 52-65 (2017).

870. Sizable band gap in organometallic topological insulator

     V. Derakhshan and S. A. Ketabi, Physica E: Low-dimensional Systems and Nanostructures 85, 253-258 (2017).

871. Ab-initio investigatin of spin-dependent transport properties in Fe-doped armchair graphyne nanoribbons

     S. GolafroozShahri, M. R. Roknabadi, N. Shahtahmasebi, and M. Behdani, Journal of Magnetism and Magnetic Materials 420, 56-61 (2016).

872. Substrate-supported large-band-gap quantum spin Hall insulator based on III-V bismuth layers

     J. E. Padilha, A. Janotti, A. Fazzio, and A. J. R. da Silva, Phys. Rev. B 94, 195424 (2016).

873. Electronic hybridisation implications for the damage-tolerance of thin film metallic glasses

     V. Schnabel et al., Sci Rep. 6, 36556 (2016).

874. First-Principles Study of the Role of Cu in Improving the Coercivity of Nd-Fe-B Permanent Magnets

     Y. Tatetsu, S. Tsuneyuki, and Y. Gohda, Phys. Rev. Applied 6, 064029 (2016).

875. Electronic transport properties of graphene channel with metal electrodes or insulating substrates in 10 nm-scale devices

     H. Jippo, T. Ozaki, S. Okada, and M. Ohfuchi, J. Appl. Phys. 120, 154301 (2016).

876. A First-Principles Study of the Interaction of Aspirin with Nitrogen-Doped TiO2 Anatase Nanoparticles

     A. Abbasi and J.J. Sardroodi, Nanomed. Res. J. 1, 69 (2016).

877. Electronic Structure of the Kitaev Material alpha-RuCl3 Probed by Photoemission and Inverse Photoemission Spectroscopies

     S. Sinn et al., Sci. Rep. 6, 39544 (2016).

878. Influence of O2 exposure on the interaction between CH4 and amorphous AlYB14

     O. Hunold et al., Applied Surface Science 392, 1165 (2016).

879. Effect of strain, thickness, and local surface environment on electron transport properties of oxygen-terminated copper thin films

     A. Sanchez-Soares et al., Phys. Rev. B 94, 155404 (2016).

880. A theoretical study on the adsorption behaviors of Ammonia molecule on N-doped TiO₂ anatase nanoparticles: Applications to gas sensor devices

     A. Abbasi and J. J. Sardroodi, Int. J. Nano Dimens. 7, 349 (2016).

881. La-doping effect on spin–orbit coupled Sr₂IrO₄ probed by x-ray absorption spectroscopy

     J. Cheng et al, New J. Phys. 18, 093019 (2016).

882. Electronic and structural properties of rhombohedral [111] and [110] oriented ultra-thin bismuth nanowires

     L. Ansari, F. Gity, and J. C. Greer, J. Phys.: Condens. Matter 29, 065301 (2016).

883. A theoretical investigation on the transport properties of armchair biphenylene nanoribbons

     H. Ge, G. Wang, and Y. Liao, Chem. Phys. Lett. 648, 97 (2016).

884. A Semimetal Nanowire Rectifier: Balancing Quantum Confinement and Surface Electronegativity

     A. Sanchez-Soares and J.C. Greer, Nano Lett. 16, 7639 (2016).

885. Electronic structure tuning via surface modification in semimetallic nanowires

     A. Sanchez-Soares, C. O'Donnell, and J. C. Greer, Phys. Rev. B 94, 235442 (2016).

886. Calculating branching ratio and spin-orbit coupling from first principles: A formalism and its application to iridates

     J.-H. Sim, H. Yoon, S. H. Park, and M. J. Han, Phys. Rev. B 94, 115149 (2016).

887. Substrate effect on hydrogen adsorption on gold cluster

     N. V. Dokhlikova, N. N. Kolchenko, M. V. Grishin, A. K. Gatin, and B. R. Shub, Nanotechnologies in Russia 11, 735 (2016).

888. Theoretical Prediction of the Intrinsic Half-Metallicity in Surface-Oxygen-Passivated Cr2N MXene

     G. Wang, J. Phys. Chem. C 120, 18850 (2016).

889. First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks

     M. G. Yamada, T. Soejima, N. Tsuji, D. Hirai, M. Dinca, and H. Aoki, Phys. Rev. B 94, 081102(R) (2016).

890. Structural and electronic properties of N-doped TiO2 anatase nanoparticles and their effects on the adsorption of Hydrazine (N2H4) molecule: A first-principles study

     A. Abbasi and J. J. Sardroodi, Int. J. Bio-Inorg. Hybr. Nanomater 5, 43 (2016).

891. Enhanced thermoelectric power in two-dimensional transition metal dichalcogenide monolayers

     J. Pu, K. Kanahashi, N. T. Cuong, C.-H. Chen, L.-J. Li, S. Okada, H. Ohta, and T. Takenobu, Phys. Rev. B 94, 014312 (2016).

892. Strain-controlled spin splitting in the conduction band of monolayer WS2

     M. A. U. Absor, H. Kotaka, F. Ishii, and M. Saito, Phys. Rev. B 94, 115131 (2016).

893. N-doped TiO2 anatase nanoparticles as a highly sensitive gas sensor for NO2 detection: insights from DFT computations

     A. Abbasi and J. J. Sardroodi, Environ. Sci.: Nano 3, 1153 (2016).

894. Nanoscale decomposition of Nb-Ru-O

     D. Music, R. W. Geyer, and Y.-T. Chen, Solid State Communications 245, 20 (2016).

895. First-principles study of Rashba effect in ultra-thin bismuth surface alloys

     N. Yamaguchi, H. Kotakaa, and F. Ishi, J. Crystal Growth 468, 688 (2016).

896. TiO2/Gold nanocomposite as an extremely sensitive molecule sensor for NO2 detection: A DFT study

     A. Abbasi, J. J. Sardroodi, and A. R. Ebrahimzadeh, J. Water Environ. Nanotechnol. 1, 55 (2016).

897. Nonorthogonal sp3d5 tight-binding parameterization of single-layer phosphorene under biaxial strain and application to FETs

     J. Lee, J. Seo, J. H. Oh, and M. Shin, Nanotechnology 27, 245202 (2016).

898. Topological semimetals predicted from first-principles calculations

     H. Weng, X. Dai, and Z. Fang, J. Phys.: Condens. Matter 28, 303001 (2016).

899. New type of Weyl semimetal with quadratic double Weyl fermions

     S.-M. Huang et al., Pro. Natl. Acad. Sci. 113, 1180 (2016).

900. Signatures of the Adler-Bell-Jackiw chiral anomaly in a Weyl fermion semimetal

     C.-L. Zhang et al., Nature Communications 7, 10735 (2016).

901. Spin Polarization and Texture of the Fermi Arcs in the Weyl Fermion Semimetal TaAs

     S.-Y. Xu et al., Phys. Rev. Lett. 116, 096801 (2016).

902. A sub kBT/q semimetal nanowire field effect transistor

     L. Ansari, G. Fagas, F. Gity, and J. C. Greer, Appl. Phys. Lett. 109, 063108 (2016).

903. A strongly robust type II Weyl fermion semimetal state in Ta3S2

     G. Chang, S.-Y. Xu, D. S. Sanchez, S.-M. Huang, C.-C. Lee, T.-R. Chang, G. Bian, H. Zheng, I. Belopolski, N. Alidoust, H.-T. Jeng, A. Bansil, H. Lin, and M. Z. Hasan, Science Advances 2, e1600295 (2016).

904. Atomic-Scale Variations of the Mechanical Response of 2D Materials Detected by Noncontact Atomic Force Microscopy

     B. de la Torre, M. Ellner, P. Pou, N. Nicoara, R. Perez, and J. M. Gomez-Rodriguez, Phys. Rev. Lett. 116, 245502 (2016).

905. Vacancy-induced in-gap states in sodium tungsten bronzes: Density functional investigations

     S. Paul, S. Kumari, and S. Raj, Europhysics Letters 114, 37011 (2016).

906. Engineering of the electronic structure of graphene monoxide by out of plane and in-plane strains investigated by DFT

     J. J. Sardroodi, A. Jalalinia, and A. R. Ebrahimzadeh, Computational and Theoretical Chemistry 1090, 34 (2016).

907. Electron Delocalization in Heterogeneous Au_nH_m Systems

     N. V. Dokhlikova, N. N. Kolchenko, M. V. Grishin, and B. R. Shub, Nanotechnologies in Russia 11, 7 (2016).

908. Evolution of electronic correlations across the rutile, perovskite, and Ruddelsden-Popper iridates with octahedral connectivity

     J. K. Kawasaki, M. Uchida, H. Paik, D. G. Schlom, and K. M. Shen, Phys. Rev. B 94, 121104(R) (2016).

909. The Effect of Hydrogen Adsorption on the Electronic Structureof Gold Nanoparticles

     A. K. Gatin, M. V. Grishin, N. V. Dokhlikova, N. N. Kolchenko, and B. R. Shub Doklady Physical Chemistry 470, 125 (2016).

910. Criteria for Directly Detecting Topological Fermi Arcs in Weyl Semimetals

     I. Belopolski et al., Phys. Rev. Lett. 116, 066802 (2016).

911. Quantum Electronic Transport of Topological Surface States in beta-Ag₂Se Nanowire

     J. Kim et al., ACS Nano 10, 3936 (2016).

912. A new class of large band gap quantum spin hall insulators: 2D fluorinated group-IV binary compounds

     J. E. Padilha, R. B. Pontes, T. M. Schmidt, R. H. Miwa, and A. Fazzio, Sci. Rep. 6, 26123 (2016).

913. Atomistic modeling of the metallic-to-semiconducting phase boundaries in monolayer MoS2

     D. Saha and S. Mahapatra, Appl. Phys. Lett. 108, 253106 (2016).

914. Study of Transport Properties in Armchair Graphyne Nanoribbons: A Density Functional Approach

     S. Golafrooz Shahri, M. R. Roknabadi, N. Shahtahmasebi and M. Behdani, Commun. Theor. Phys. 66, 143 (2016).

915. Adsorption geometry and electronic properties of flat-lying monolayers of tetracene on the Ag(111) surface

     N. L. Zaitsev, I. A. Nechaev, U. Hofer, and E. V. Chulkov, Phys. Rev. B 94, 155452 (2016).

916. Topological edge states in correlated honeycomb materials with strong spin-orbit coupling

     A. Catuneanu, H.-S. Kim, O. Can, and H.-Y. Kee, Phys. Rev. B 94, 121118(R) (2016).

917. Topological semimetals with triply degenerate nodal points in theta-phase tantalum nitride

     H. Weng, C. Fang, Z. Fang, and X. Dai, Phys. Rev. B 93, 241202(R) (2016).

918. Coexistence of Weyl fermion and massless triply degenerate nodal points

     H. Weng, C. Fang, Z. Fang, and X. Dai Phys. Rev. B 94, 165201 (2016).

919. Theoretical study of the adsorption of histidine amino acid on graphene

     S. J. Rodriguez, L. Makinistian, and E. Albanesi, Journal of Physics: Conference Series 705, 012012 (2016).

920. Tension density as counter force to the Lorentz force density

     H. Nozaki, M. Senami, K. Ichikawa, and A. Tachibana, Japanese Journal of Applied Physics 55, 08PE01 (2016).

921. Graphene Tunable Transparency to Tunneling Electrons: A Direct Tool To Measure the Local Coupling

     H. Gonzalez-Herrero, P. Pou, J. Lobo-Checa, D. Fernandez-Torre, F. Craes, A. J. Martinez-Galera, M. M. Ugeda, M. Corso, J. E. Ortega, J. M. Gomez-Rodriguez, R. Perez, and I. Brihuega, ACS Nano 10, 5131 (2016).

922. Crystal structure and magnetism in alpha-RuCl3: An ab initio study

     H.-S. Kim and H.-Y. Kee, Phys. Rev. B 93, 155143 (2016).

923. Density functional theory based simulations of silicon nanowire field effect transistors

     M. Shin, W. J. Jeong, and J. Lee, J. Appl. Phys. 119, 154505 (2016).

924. System-size dependent band alignment in lateral two-dimensional heterostructures

     O. Leenaerts, S. Vercauteren, B. Schoeters and B. Partoens, 2D Mater. 3, 025012 (2016).

925. Room-temperature metal-free ferromagnetism, stability, and spin transport properties in topologically fluorinated silicon carbide nanotubes

     P. Lou, RSC Adv. 6, 39595 (2016).

926. La-doping effect on spin-orbit coupled Sr2IrO4 probed by x-ray absorption spectroscopy

     J. Cheng et al., New Journal Physics 18, 093019 (2016).

927. Single-Chirality Separation and Optical Properties of (5,4) Single-Wall Carbon Nanotubes

     X. Wei, T. Tanaka, N. Akizuki, Y. Miyauchi, K. Matsuda, M. Ohfuchi, and H. Kataura, J. Phys. Chem. C 120, 10705 (2016).

928. Large anomalous Nernst effect in a skyrmion crystal

     Y. P. Mizuta and F. Ishii, Scientific Reports 6, 28076 (2016).

929. Reproducibility in density functional theory calculations of solids

     K. Lejaeghere et al., Science 351, aad3000 (2016).

930. Accurate tight-binding Hamiltonians for two-dimensional and layered materials

     L. A. Agapito, M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo, and M. B. Nardelli, Phys. Rev. B 93, 125137 (2016).

931. Graphene monovacancies: Electronic and mechanical properties from large scale ab initio simulations

     L. Rodrigo, P. Pou, and R. Perez, Carbon 103, 200 (2016).

932. Superconducting properties in single crystals of the topological nodal semimetal PbTaSe2

     C.-L. Zhang, Z. Yuan, G. Bian, S.-Y. Xu, X. Zhang, M. Z. Hasan, and S. Jia, Phys. Rev. B 93, 054520 (2016).

933. Local physical quantities for spin based on the relativistic quantum field theory in molecular systems

     M. Fukuda, K. Soga, M. Senami, and A. Tachibana, Int. J. Quantum Chemistry 116, 920 (2016).

934. Observation of Weyl nodes and Fermi arcs in tantalum phosphide

     N. Xu et al., Nature Communications 7, 11006 (2016).

935. Dynamical picture of spin Hall effect based on quantum spin vorticity theory

     M. Fukuda, K. Ichikawa, M. Senami, and A. Tachibana, AIP Advances 6, 025108 (2016).

936. Spin-split bands of metallic hydrogenated ZnO (101-0) surface: First-principles study

     M. A.U. Absor, F. Ishii, H. Kotaka, and M. Saito, AIP Advances 6, 025309 (2016).

937. Quasiparticle self-consistent GW calculation of Sr2RuO4 and SrRuO3

     S. Ryee, S. W. Jang, H. Kino, T. Kotani, and M. J. Han, Phys. Rev. B 93, 075125 (2016).

938. Signatures of Fermi Arcs in the Quasiparticle Interferences of the Weyl Semimetals TaAs and NbP

     G. Chang, S.-Y. Xu, H. Zheng, C.-C. Lee, S.-M. Huang, I. Belopolski, D.S. Sanchez, G. Bian, N. Alidoust, T.-R. Chang, C.-H. Hsu, H.-T. Jeng, A. Bansil, H. Lin, and M.Z. Hasan, Phys. Rev. Lett. 116, 066601 (2016).

939. Electrocatalytic Reduction of Nitrate to Nitrous Oxide by a Copper-Modified Covalent Triazine Framework

     T. Yoshioka, K. Iwase, S. Nakanishi, K. Hashimoto, and K. Kamiya, J. Phys. Chem. C 120, 15729 (2016).

940. Topological nodal-line fermions in spin-orbit metal PbTaSe2

     G. Bian et al., Nature Communications 7, 10556 (2016).

941. Computational study of edge configuration and the diameter effects on the electrical transport of graphdiyne nanotubes

     B. G. Shohany, M. R. Roknabadi, and A. Kompany, Physica E: Low-dimensional Systems and Nanostructures84, 146 (2016).

942. Fully and partially iodinated germanane as a platform for the observation of the quantum spin Hall effect

     J. E. Padilha, L. B. Abdalla, A. J. R. da Silva, and A. Fazzio, Phys. Rev. B 93, 045135 (2016).

943. Band gap modulation of graphyne via chemical functionalization: a density functional theory study

     R. Majidi, Canadian Journal of Chemistry 94, 229 (2016).

944. Stopping and straggling of H and He in ZnO

     R. C. Fadanelli et al., Eur. Phys. J. D 70, 178 (2016).

945. Electrical Investigation of Armchair Graphene-Graphdiyne-Graphene Nanoribbons Heterojunctions

     B. G. Shohany, M. R. Roknabadi and A. Kompany, Commun. Theor. Phys. 65, 99 (2016).

946. Competitive incorporation of oxygen and nitrogen into amorphous Nb-Ru-O-N

     D. Music and R. W. Geyer, Vacuum 123, 175 (2016).

947. Electronic and magnetic properties of monolayer SiC sheet doped with 3d-transition metals

     M. B. Javan, J. Mag. Mag. Mat. 401, 656 (2016).

The adsorption of SO2 on TiO2 anatase nanoparticles: a density functional theory study

A. Abbasi, J. J. Sardroodi, and A. R. Ebrahimzade, Canadian Journal of Chemistry 94, 78 (2016).

948. The adsorption of SO2 on TiO2 anatase nanoparticles: a density functional theory study

     A. Abbasi, J. J. Sardroodi, and A. R. Ebrahimzade, Canadian Journal of Chemistry 94, 78 (2016).

949. Submolecular Imaging by Noncontact Atomic Force Microscopy with an Oxygen Atom Rigidly Connected to a Metallic Probe

     H. Monig, D. R. Hermoso, O. D. Arado, M. Todorovic, A. Timmer, S. Schuer, G. Langewisch, R. Perez, and H. Fuchs, ACS Nano 10, 1201 (2016).

950. Predominance of the Kitaev interaction in a three-dimensional honeycomb iridate: From ab initio to spin model

     H. S. Kim, E. K. H. Lee, and Y. B. Kim, EPL 112, 67004 (2016).

951. Electronic properties of porous graphene, alpha-graphyne, graphene-like, and graphyne-like BN sheets

     R. Majidi, Canadian Journal of Physics 94, 305 (2016).

952. Atomic-Scale Visualization of Quantum Interference on a Weyl Semimetal Surface by Scanning Tunneling Microscopy

     H. Zheng et al, Canadian Journal of Physics 94, 305 (2016).

953. Molecular orbital polarization in Na2Ti2Sb2O: Microscopic route to metal-metal transition without spontaneous symmetry breaking

     H.-S. Kim and H.-Y. Kee, ACS Nano 10(1), 1378 (2015).

954. Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires

     B. Schoeters, O. Leenaerts, G. Pourtois, and B. Partoens, J. Appl Phys. 118, 104306 (2015).

955. A Green’s-Function Approach to Exchange Spin Coupling As a New Tool for Quantum Chemistry

     T. Steenbock, J. Tasche, A. I. Lichtenstein, and C. Herrmann, J. Chem. Theory Comput. 11, 5651 (2015).

956. Electron transport properties of sub-3-nm diameter copper nanowires

     S. L. T. Jones, A. Sanchez-Soares, J. J. Plombon, A. P. Kaushik, R. E. Nagle, J. S. Clarke, and J. C. Greer, Phys. Rev. B 92, 115413 (2015).

957. Electronic and transport properties of noncollinear magnetic monatomic Mn chains: Fano resonances in the superlattice of noncollinear magnetic barriers and magnetic anisotropic bands

     C. J. Dai, X. H. Yan, Y. Xiao, Y. D. Guo, J. Mag. Mag. Mat. 379, 167 (2015).

958. Enhanced thermoelectric performance of amorphous Nb based oxynitrides

     D. Music, R. W. Geyer, and M. Hans, Physica B: Condensed Matter 479, 96 (2015).

959. Anomalous twisting strength of tilt grain boundaries in armchair graphene nanoribbons

     X. Liu, F. Wang, and H. Wu, Phys. Chem. Chem. Phys. 17, 31911 (2015).

960. Synthesis of Low-Density, Carbon-Doped, Porous Hexagonal Boron Nitride Solids

     C. Gautam et al., ACS Nano 9, 12088 (2015).

961. Strained semimetallic and semiconducting SnNW

     L. Ansari, G. Fagas, and J. C. Greer, Proceedings of the 15th IEEE Inter. Conf. Nanotech., 774 (2015).

962. The role of neutral point defects in carrier mobility degradation in bulk 4H-SiC and at 4H-SiC/SiO2 interface: First-principles investigation using Green's functions

     I. Iskandarova, K. Khromov, A. Knizhnik, and B. Potapkin, J. Appl. Phys. 117, 175703 (2015).

963. Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides

     H. Weng, C. Fang, Z. Fang, B. A. Bernevig, and X. Dai, Phys. Rev. X 5, 0211029 (2015).

964. The quantum transport of pyrene and its silicon-doped variant: a DFT-NEGF approach

     A. Rastkar, B. Ghavami, J. Jahanbin, S. Afshari, and M. Yaghoobi, Journal of Computational Electronics, 14(2), 619 (2015).

965. Molecular Dynamics Simulation of the Adsorption of Histidine on Graphene

     S. J. Rodriguez, L. Makinistian, and E. A. Albanesi, IFMBE Proceedings 49, 140 (2015).

966. Trends of amino acid adsorption onto graphene and graphene oxide surfaces: a dispersion corrected DFT study

     H. T. Larijani, M. D. Ganji, and M. Jahanshahi, RSC Adv., 5, 165303 (2015).

967. Low-strain Si/O superlattices with tunable electronic properties: Ab initio calculations

     K. Nishio, A. K. A. Lu, and G. Pourtois, Phys. Rev. B 91, 165303 (2015).

968. Discovery of a Weyl fermion semimetal and topological Fermi arcs

     S.-Y. Xu et al., Science 349, aaa9297 (2015).

969. Sr₂Ir₁−xRhxO4(x ＜0.5): An inhomogeneous j_eff = 1/2 Hubbard system

     S. Chikara et al., PHYSICAL REVIEW B, 92, 081114 (2015).

970. Discovery of a Weyl fermion state with Fermi arcs in niobium arsenide

     S.-Y. Xu et al., Nature Physics 11, 748 (2015).

971. Experimental discovery of a topological Weyl semimetal state in TaP

     S.-Y. Xu et al., Science Advances 1, e1501092 (2015).

972. Large-gap two-dimensional topological insulator in oxygen functionalized MXene

     H. Weng, A. Ranjbar, Y. Liang, Z. Song, M. Khazaei, S. Yunoki, M. Arai, Y. Kawazoe, Z. Fang, and Xi Dai, Phys. Rev. B 92, 075436 (2015).

973. Two-dimensional oxide topological insulator with iron-pnictide superconductor LiFeAs structure

     Q. Xu, Z. Song, S. Nie, H. Weng, Z. Fang, and X. Dai, Phys. Rev. B 92, 205310 (2015).

974. Hierarchical spin-orbital polarization of a giant Rashba system

     L. Bawden et al., Science Advances 1, e1500495 (2015).

975. Inelastic decay of electrons in Shockley-type metal-organic interface states

     S. S. Tsirkin, N. L. Zaitsev, I. A. Nechaev, R. Tonner, U. Hofer, and E. V. Chulkov, Phys. Rev. B 92, 235434 (2015).

976. Fermi surface interconnectivity and topology in Weyl fermion semimetals TaAs, TaP, NbAs, and NbP

     C.-C. Lee et al., Phys. Rev. B 92, 235104 (2015).

977. Tunneling conductance of telescopic contacts between graphene layers with and without dielectric spacer

     I. V. Lebedeva et al., Comp. Mat. Sci. 109, 240 (2015).

978. Adsorption and interaction of hydrogen and oxygen on the surface of separate crystalline gold nanoparticles

     M. V. Grishin, A. K. Gatin, N. V. Dokhlikova, A. A. Kirsankin, A. I. Kulak, S. A. Nikolaev, B. R. Shub, Kinetics and Catalysis 56, 532 (2015).

979. Magnetic orders proximal to the Kitaev limit in frustrated triangular systems: Application to Ba3IrTi2O9

     A. Catuneanu, J. G. Rau, H.-S. Kim, and H.-Y. Kee, Phys. Rev. B 92, 165108 (2015).

980. Dual-Random-Sphere-Packing Structure of Liquid and Amorphous Li2O

     K. Nishio, T. Miyazaki, and H. Nakamura, Transactions of the Materials Research Society of Japan 40, 141 (2015).

981. Zirconia-Nanoparticle-Reinforced Morphology-Engineered Graphene-Based Foams

     D. Chakravarty et al., Advanced Materials 27, 4534 (2015).

982. External and Internal Influences in Silicene Monolayer

     M. Syaputra, S. A. Wella, A. Purqon, and Suprijadi, Advanced Materials Research 1112, 133 (2015).

983. Chemical Vapor Deposition of Monolayer Rhenium Disulfide (ReS2)

     K. Keyshar et al., Advanced Materials 27, 4640 (2015).

984. Atomistic growth phenomena of reactively sputtered RuO2 and MnO2 thin films

     D. Music, P. Bliem, R. W. Geyer, and J. M. Schneider, J. Appl. Phys. 118, 015302 (2015).

985. High-resolution angle-resolved photoemission investigation of potassium and phosphate tungsten bronzes

     S. Paul, S. Kumari, and S. Raj, J. Electron Spectroscopy and Related Phenomena 208, 67 (2015).

986. Persistent spin helix on a wurtzite ZnO(101-0) surface: First-principles density-functional study

     M. A. U. Absor, F. Ishii, H. Kotaka, and M. Saito, Appl. Phys. Express 8, 073006 (2015).

987. Amorphous-crystalline transition in thermoelectric NbO2

     D. Music, Y.-T. Chen, P. Bliem, and R. W. Geyer, J. Phys. D: Applied Physics 48, 275301 (2015).

988. Structural and Electronic Properties of Hydrogen-Passivated Silicon Quantum Dots: Density Functional Calculations

     M. M. Anas, A. P. Othman, and G. Gopir, Advanced Materials Research 1107, 571 (2015).

989. Ab Initio Study on Oxygen Doping of (5,4), (6,4), (6,5), and (8,6) Carbon Nanotubes

     M. Ohfuchi, J. Phys. Chem. C 119, 13200 (2015).

990. Ge-Si and Si-Ge core-shell nanocrystals: Theoretical study

     M. B. Javan, Thin Solid Films 589, 120 (2015).

991. Improving the adsorption of sulfur trioxide on TiO2 anatase nanoparticles by N-doping: A DFT study

     A. Abbasi, J. J. Sardroodi, and A. R. Ebrahimzadeh, J. Theor. Comput. Chem. 14, 1550025 (2015).

992. A Weyl Fermion semimetal with surface Fermi arcs in the transition metal monopnictide TaAs class

     S.-M. Huang et al., Nature Communications 6, 7373 (2015).

993. Kitaev magnetism in honeycomb RuCl3 with intermediate spin-orbit coupling

     H.-S. Kim, V. Shankar V., A. Catuneanu, and H.-Y. Kee, Phys. Rev. B 91, 241110(R) (2015).

994. Surface states of perovskite iridates AIrO3: Signatures of a topological crystalline metal with nontrivial Z2 index

     H.-S. Kim, Y. Chen, and H.-Y. Kee, Phys. Rev. B 91, 235103 (2015).

995. DFT calculations of magnetic anisotropy energy of Ge_1-xMn_xTe ferromagnetic semiconductor

     A. Lusakowski, P. Boguslawski, and T. Story, J. Phys.: Condens. Matter 27, 226002 (2015).

996. Nonequilibrium spin texture within a thin layer below the surface of current-carrying topological insulator Bi2Se3: A first-principles quantum transport study,

     P.-H. Chang, T. Markussen, S. Smidstrup, K. Stokbro, and B. K. Nikolic, Phys. Rev. B 92, 201406(R) (2015).

997. Atomic scale onset of Al adhesion on Mo2BC

     H. Bolvardi, D. Music, and J. M. Schneider, Thin Solid Films 589, 707 (2015).

998. Theoretical and experimental study of NbO2 nanoslice formation

     D. Music and R. W. Geyer Journal of Physics D: Applied Physics 48, 305302 (2015).

999. Hybrid structures of a BN nanoribbon/single-walled carbon nanotube: ab initio study

     P. Lou, RSC Adv. 5, 55458 (2015).

1000. First principles investigation of cluster consisting of hydrogen-helium atoms interstitially-trapped in tungsten

      A. Takayama, A. M. Ito, Y. Oda, and H. Nakamura, Journal of Nuclear Materials 463, 355 (2015).

1001. Structural, electronic and magnetic properties of small bimetallic zirconium-palladium clusters: Ab initio study

      M. B. Javan, Journal of Alloys and Compounds 643, 56 (2015).

1002. First-principles study of Rashba effect in the (LaAlO3)2/(SrTiO3)2

      M. Nishida, F. Ishii, H. Kotaka, and M. Saito, Special Issue: Proceedings of the 3rd International Conference on Molecular Simulation 41, 923 (2015).

1003. Varistor characteristics of a nano-device containing graphene and oxidised graphene: verification by DFT + NEGF

      B. Ghavami and A. Rastkar-Ebrahimzadeha, Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113, 3696 (2015).

1004. Ultrahigh sensitivity and layer-dependent sensing performance of phosphorene-based gas sensors

      S. Cui, H. Pu, S. A. Wells, Z. Wen, S. Mao, J. Chang, M. C. Hersam, and J. Chen, Nature Communications 6, 8632 (2015).

1005. Tug-of-war between corrugation and binding energy: revealing the formation of multiple moiré patterns on a strongly interacting graphene-metal system

      A. Martin-Recio, C. Romero-Muniz, A. J. Martinez-Galera, P. Po, R. Perez,c and J M. Gomez-Rodriguez, Nanoscale 7, 11300 (2015).

1006. Modeling of anisotropic two-dimensional materials monolayer HfS2 and phosphorene metal-oxide semiconductor field effect transistors

      J. Chang, J. Appl. Phys. 117, 214502 (2015).

1007. Negative differential conductance in chromium based nano rings

      S. Nikipar and A. Phirouznia, Journal of Computational Electronics 14, 257 (2015).

1008. The quantum transport of pyrene and its silicon-doped variant: a DFT-NEGF approach

      A. Rastkar, B. Ghavami, J. Jahanbin, S. Afshari, and M. Yaghoobi, Journal of Computational Electronics 14, 619 (2015).

1009. First-Principles Study on Cubic Pyrochlore Iridates Y2Ir2O7 and Pr2Ir2O7

      F. Ishii, Y.P. Mizuta, T. Kato, T.Ozaki, H. Weng, and S. Onoda, J. Phys. Soc. Jpn. 84, 073703 (2015).

1010. Holistic quantum design of thermoelectric niobium oxynitride

      D. Music, P. Bliem, and M. Hans, Solid State Communications 212, 5 (2015).

1011. Simulation of channel orientation dependent transport in ultra-scaled monolayer MoX2 (X = S, Se, Te) n-MOSFETs

      J. Chang, J. Phys. D: Appl. Phys. 48, 145101 (2015).

1012. Band structure of superconducting Dirac electron systems

      T. Kuraya and Y. Fuseya, J. Phys.: Conf. Ser. 603, 012025 (2015).

1013. Density functional calculation of the structural and electronic properties of germanium quantum dots

      M. M. Anas and G. Gopir, AIP Conf. Proc. 1657, 110006 (2015),

1014. Enhanced Magnetic Anisotropies of Single Transition-Metal Adatoms on a Defective MoS2 Monolayer

      W. T. Cong, Z. Tang, X. G. Zhao, and J. H. Chu, Scientific Reports 5, 9361 (2015).

1015. Atomic Scale Microstructure and Properties of Se-Deficient Two-Dimensional MoSe2

      O. Lehtinen, H.-P. Komsa, A. Pulkin, M. B. Whitwick, M.-W. Chen, T. Lehnert, M. J. Mohn, O. V. Yazyev, A. Kis, U. Kaiser, and A. V. Krasheninnikov, ACS Nano 9, 3274 (2015).

1016. Interplay of Spin-Orbit Interactions, Dimensionality, and Octahedral Rotations in Semimetallic SrIrO3

      Y. F. Nie, P. D. C. King, C. H. Kim, M. Uchida, H. I. Wei, B. D. Faeth, J. P. Ruf, J. P. C. Ruff, L. Xie, X. Pan, C. J. Fennie, D. G. Schlom, and K. M. Shen, Phys. Rev. Lett. 114, 016401 (2015).

1017. Electronic Transport Properties of Graphene Channel between Au Electrodes

      H. Jippo, M. Ohfuchi, S. Okada, e-J. Surf. Sci. Nanotech. 13, 54 (2015).

1018. Magnetic properties of Mg12O12 nanocage doped with transition metal atoms (Mn, Fe, Co and Ni): DFT study

      M. B. Javan, J. Magn. Magn. Mater. 385, 138 (2015).

1019. Electronic and magnetic properties of the Co2MnAl/Au interface: Relevance of the Heusler alloy termination

      L. Makinistian and E. A. Albanesi, J. Magn. Magn. Mater. 385, 133 (2015).

1020. Stiffness and toughness prediction of Co-Fe-Ta-B metallic glasses, alloyed with Y, Zr, Nb, Mo, Hf, W, C, N and O by ab initio molecular dynamics

      V. Schnabel, S. Evertz, H. Ruess, D. Music, and J. M. Schneider, J. Phys.: Condens. Matter 27, 105502 (2015).

1021. Metal-free ferromagnetic metal and intrinsic spin semiconductor: two different kinds of SWCNT functionalized BN nanoribbons

      P. Lou, Phys. Chem. Chem. Phys. 17, 7949 (2015).

1022. Interaction of Al with O2 exposed Mo2BC

      H. Bolvardi, D. Music, J. M. Schneider, Appl. Sur. Science 332, 699 (2015).

1023. Effect of Si additions on thermal stability and the phase transition sequence of sputtered amorphous alumina thin films

      H. Bolvardi, M. to Baben, F. Nahif, D. Music, V. Schnabel, K. P. Shaha, S. Mraz, J. Bednarcik, J. Michalikova, and J. M. Schneider, J. Appl. Phys. 117, 025302 (2015).

1024. First-principles study of chemical-edge-doping effect on transport properties of armchair-edge graphene nanoribbons

      Y. Nishida, T. Yoshida, F. Aiga, Y. Yamazaki, H. Miyazaki, A. Kajita, and T. Sakai, Jpn. J. Appl. Phys. 54, 015101 (2015).

1025. Spin-Dependent Transport and Optical Properties of Transparent Half-Metallic g-C4N3 Films

      A. Hashmi, M. U. Farooq, T. Hu, and J. Hong, J. Phys. Chem. C 119, 1859 (2015).

1026. Electronic, magnetic, and spin-polarized transport properties of hybrid graphene/boron-nitride nanoribbons having 5-8-5 line defects at the heterojunction

      T. N. Lan, L. B. Ho, and T. H. Hai, physica status solidi (b) 252, 573 (2015).

1027. Theoretical study of phosphorene tunneling field effect transistors

      J. Chang and C. Hobbs, Appl. Phys. Lett. 106, 083509 (2015).

1028. Electronic properties of beta-graphyne bilayers

      A. Leon and M. Pacheco, Chem. Phys. Lett. 620, 67 (2015).

1029. Electronic transport properties of linear nC20 (n<＝5) oligomers: Theoretical investigation

      M. B. Javan, Physica E 67, 135 (2015).

1030. Negative differential conductance in chromium based nano rings

      S. Nikipar and A. Phirouznia, J. Comput. Electron 14, 257 (2015).

1031. Anomalous satellite inductive peaks in alternating current response of defective carbon nanotubes

      D. Hirai, T. Yamamoto, and S. Watanabe, J. Appl. Phys. 115, 174312 (2014).

1032. Organoboron nanoparticles: synthesis, structures, and some physicochemical properties

      A. K. Gatin, M. V. Grishin, N. N. Kolchenko, V. G. Slutskii, V. A. Kharitonov, B. R. Shub, Russian Chemical Bulletin 63, 1815 (2014).

1033. Experimental and ab initio investigations on textured Li-Mn-O spinel thin film cathodes

      J.　Fischer, D. Music, T. Bergfeldt, C. Ziebert, S. Ulrich, and H. J. Seifert Thin Solid Films 572, 208 (2014).

1034. Vacancy formation on C60/Pt (111): unraveling the complex atomistic mechanism

      A. L. Pinardi, G. Biddau, K. van De Ruit, G. Otero-Irurueta1, S. Gardonio, S. Lizzit, R. Schennach, C. F. J. Flipse, M. F. Lopez, J. Mendez, R. Perez, and J. A. Martin-Gago, Nanotechnology 25, 385602 (2014).

1035. Band structure of silicene on zirconium diboride (0001) thin-film surface: Convergence of experiment and calculations in the one-Si-atom Brillouin zone

      C.-C. Lee, A. Fleurence, Y. Yamada-Takamura, T. Ozaki, and R. Friedlein, Phys. Rev. B 90, 075422 (2014).

1036. Avoiding critical-point phonon instabilities in two-dimensional materials: The origin of the stripe formation in epitaxial silicene

      C.-C. Lee, A. Fleurence, R. Friedlein, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 90, 241402(R) (2014).

1037. Origin of temperature-induced low friction of sputtered Si-containing amorphous carbon coatings

      O. Jantschner, S. K. Field, D. Holec, A. Fian, D. Music, J. M. Schneider, K. Zorn, C. Mitterer, Acta Materialia 82, 437 (2014).

1038. Diverse forms of bonding in two-dimensional Si allotropes: Nematic orbitals in the MoS2 structure

      F. Gimbert, C.-C. Lee, R. Friedlein, A. Fleurence, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 90, 165423 (2014).

1039. First-principles study of 3d transition metal atom adsorption onto graphene: the role of the extended line defect

      G. Yu , M. Zhu, and Y. Zheng, J. Mater. Chem. C 2, 9767 (2014).

1040. Effect of structure on electronic properties of the iron-carbon nanotube interface

      S. L. T. Jones, G. Greene-Diniz, M. Haverty, S. Shankar, and J.C. Greer, Chem. Phys. Lett. 615, 11 (2014).

1041. Direct observation of ferromagnetism in grain boundary phase of Nd-Fe-B sintered magnet using soft x-ray magnetic circular dichroism

      T. Nakamura, A. Yasui, Y. Kotani, T. Fukagawa, T. Nishiuchi, H. Iwai, T. Akiya, T. Ohkubo, Y. Gohda, K. Hono, and S. Hirosawa, Appl. Phys. Lett. 105 , 202404 (2014).

1042. High-performance thermoelectric minerals: Colusites Cu₂₆V₂M₆S₃₂ (M=Ge, Sn)

      K. Suekuni, F. S. Kim, H. Nishiate, M. Ohta, H. I. Tanaka, and T. Takabatake, Appl. Phys. Lett. 105, 132107 (2014).

1043. Surface passivation effects on the electronic and optical properties of 3C-SiC nanocrystals

      M. B. Javan, Physica B: Cond. Matt. 456, 321 (2014).

1044. Electronic structure calculations of delafossite Cu-based transparent conducting oxides CuMO2 (M=B,Al,Ga,In) by quasiparticle self-consistent GW approximation and Tran-Blaha's modified Becke-Johnson exchange potential

      A. Thatribud and T. Pengpan, Phys. Rev. B 90, 115150 (2014).

1045. First-principles study of surface states in topological insulators Bi₂Te₃ and Bi₂Se₃: film thickness dependence

      T. Kato, H. Kotaka, and F. Ishii, Molecular Simulation, 41, 10 (2014).

1046. Magnetic Anisotropy in GeMnTe - ab initio Calculations

      A. Lusakowski and P. Boguslawski, ACTA PHYSICA POLONICA A 126, 1177-1179 (2014).

1047. Temperature-Induced Short-Range Order Changes in Co67B33 Glassy Thin Films and Elastic Limit Implications

      V. Schnabel, J. Bednarcik, D. Music, T. Pazur, C. Hostert, and J. M. Schneider, Materials Research Letters, 3(2), 82 (2014).

1048. Quantum molecular dynamics simulations of liquid benzene using orbital optimization

      N. Ileri and L. E. Fried, Theoretical Chemistry Accounts 133, 1575 (2014).

1049. Transport spectroscopy of coupled donors in silicon nano-transistors

      D. Moraru, A. Samanta, L. T. Anh, T. Mizuno, H. Mizuta, and M. Tabe, Scientific Reports 4, 6219 (2014).

1050. A statistical thermodynamics model for monolayer gas adsorption on graphene-based materials: implications for gas sensing applications

      H. H. Pu, S. H. Rhim, M. Gajdardziksa-Josifovska, C. J. Hirschmugl, M. Weinert, and J. H. Chen, RSC Adv. 4, 47481 (2014).

1051. Spintronic and electronic properties of a positively charged N_BV_N center in hexagonal boron nitride monolayer

      Y. G. Zhang, G. D. Cheng, W. Peng, and Z. Tang, Computational Materials Science 95, 316 (2014).

1052. First-principles study of quantum-transport properties of Fe/Fe₂VAl/Fe trilayers: Design for confined k-space current-perpendicular-to-plane giant-magnetoresistance

      S. Yabuuchi and I. Kitagawa, Jpn. J. Appl. Phys. 53 093004 (2014).

1053. The impacts of electronic state hybridization on the binding energy of single phosphorus donor electrons in extremely downscaled silicon nanostructures

      L. T. Anh, D. Moraru, M. Manoharan, M. Tabe, and H. Mizuta, J. Appl. Phys. 116, 063705 (2014).

1054. On magnon mediated Cooper pair formation in ferromagnetic superconductors

      R. Kar, T. Goswami, B. C. Paul, and A. Misra, AIP Advances 4, 087126 (2014).

1055. Effects of Easy Hybrid Parallelization with CUDA for OpenMX

      J.-H. Parq, E. Sevre, and S.-M. Lee, Int. J. of Comp. Appl. 98, 20 (2014).

1056. A neutral oxygen-vacancy center in diamond: A plausible qubit candidate and its spintronic and electronic properties

      Y. G. Zhang, Z. Tang, X. G. Zhao, G. D. Cheng, Y. Tu, W. T. Cong, W. Peng, Z. Q. Zhu, and J. H. Chu, Appl. Phys. Lett. 105, 052107 (2014).

1057. Competing magnetism in pi-electrons in graphene with a single carbon vacancy

      C.-C. Lee, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 90, 014401 (2014).

1058. First-Principles Study on Migration of Vacancy in Tungsten

      Y. Oda, A. M. Ito, A. Takayama, and H. Nakamura, Plasma and Fusion Research 9, 3401117 (2014).

1059. Ultrasensitive Chemical Sensing through Facile Tuning Defects and Functional Groups in Reduced Graphene Oxide

      S. Cui, H. Pu, E. C. Mattson, Z. Wen, J. Chang, Y. Hou, C. J. Hirschmug, and J. Chen, Anal. Chem. 86, 7516 (2014).

1060. Stopping cross sections of TiO₂ for H and He ions

      S. P. Limandri, R. C. Fadanelli, M. Behar, L. C. C. M. Nagamine, J. M. Fernandez-Varea, I. Abril, R. Garcia-Molina, C. C. Montanari, J. C. Aguiar, D. Mitnik, J. E. Miraglia, and N. R. Arista, Eur. Phys. J. D 68, 194 (2014).

1061. Sputtered Si-containing low-friction carbon coatings for elevated temperatures

      O. Jantschner, S. K. Field, D. Music, V. L. Terziyska, J. M. Schneider, F. Munnik, K. Zorn, and C. Mitterer, Tribology International 77, 15 (2014).

1062. Magnetism-Driven Electric Polarization of Multiferroic Quasi-One-Dimensional Ca3CoMnO6: First-Principles Study Using Density Functional Theory

      M. Nishida, F. Ishii, and M. Saito, J. Phys. Soc. Jpn. 83, 124711 (2014).

1063. A method of orbital analysis for large-scale first-principles simulations

      T. Ohwaki, M. Otani, and T. Ozaki, J. Chem. Phys. 140, 244105 (2014).

1064. Strain effects on the magnetic anisotropy of Y₂Fe₁₄B examined by first-principles calculations

      Z. Torbatian, T. Ozaki, S. Tsuneyuki, and Y. Gohda, Appl. Phys. Lett. 104, 242403 (2014).

1065. Force and magnetic field sensor based on measurement of tunneling conductance between ends of coaxial carbon nanotubes

      A. M. Popov, I. V. Lebedeva, A. A. Knizhnik, Y. E. Lozovik, N. A. Poklonski, A. I. Siahlo, S. A. Vyrkof, and S. V. Ratkevich, Comput. Mater. Sci. 92, 84 (2014).

1066. The First principle calculation of bulk modulus and Young's modulus for amorphous carbon material

      A. M. Ito, A. Takayama, Y. Oda, and H. Nakamura, J. Phys.: Conf. Ser. 518, 012011 (2014).

1067. Quantum spin Hall effect on germanene nanorod embedded in completely hydrogenated germanene

      L. Seixas, J. E. Padilha, and A. Fazzio, Phys. Rev. B 89, 195403 (2014).

1068. Tunable Rashba effect on strained ZnO: First-principles density-functional study

      M. A. U. Absor, H. Kotaka, F. Ishii, and M. Saito, Appl. Phys. Express 7, 053002 (2014).

1069. Spin-orbital entangled molecular jeff states in lacunar spinel compounds

      H.-S. Kim, J. Im, M. J. Han, and H. Jin, Nature Commun. 5, 3988 (2014).

1070. First-principles study of carrier-induced ferromagnetism in bilayer and multilayer zigzag graphene nanoribbons

      K. Sawada, F. Ishii, and M. Saito, Appl. Phys. Lett. 104, 143111 (2014).

1071. Systematic study of electronic and magnetic properties for Cu_12-xTM_xSb₄S₁₃ (TM= Mn, Fe, Co, Ni, and Zn) tetrahedrite

      K. Suekuni, Y. Tomizawa, T. Ozaki, and M. Koyano, J. Appl. Phys. 115, 143702 (2014).

1072. Molecular dynamics simulation of a helium bubble bursting on tungsten surfaces

      A. M. Ito, Y. Yoshimoto, S. Saito, A. Takayama, and H. Nakamura, Phys. Scr. 2014, 014062 (2014).

1073. Electronic band structure and Fermi surfaces of the quasi-two-dimensional monophosphate tungsten bronze, P₄W₁₂O₄₄

      S. Paul, A. Ghosh, T. Sato, D. D. Sarma, T. Takahashi, E. Wang, M. Greenblatt, and S. Raj, EPL 105, 47003 (2014).

1074. Small cobalt clusters encapsulated inside Si₃₀C₃₀ nanocages: electronic and magnetic properties

      M. B. Javan, J. Molecular Modeling 20, 2145 (2014).

1075. Electronic structure and magnetic properties of iridate superlattice SrIrO₃/SrTiO₃

      K.-H. Kim, H.-S. Kim, and M. J. Han, J. Phys.: Condens. Matter 26, 185501 (2014).

1076. A new kind of edge-modified spin semiconductor in graphene nanoribbons

      P. Lou, J. Phys. Chem. C 118, 4475 (2014).

1077. Graphene defects as active catalytic sites that are superior to platinum catalysts in electrochemical nitrate reduction

      K. Kamiya, K. Hashimoto, and S. Nakanishi, Chem. Electro. Chem. 1, 858 (2014).

1078. Spin-orbit interaction effects in the electronic structure of B20-type CoSi: First-principles density functional study

      F. Ishii, H. Kotaka, and T. Onishi, JPS Conf. Proc. 3 , 016019 (2014).

1079. Fullerene-like Si₆₀C₆₀ nanocage: Hydrogen storage capacity

      M. B. Javan, Curr. Appl. Phys. 14, 484-490 (2014).

1080. Structural stability, elastic and electronic properties of zincblende (GaN)₁/(ZnO)₁ superlattice: Modified Becke-Johnson exchange potential

      M. R. Boufatah and A. E. Merad, Mater. Sci. Semicond. Process. 19, 179-185 (2014).

1081. Semiconductor with intrinsic spin: a hybrid structure of zigzag edge graphene nanoribbon/single-walled carbon nanotube

      P. Lou, Phys. Status Solidi RRL, 8, 187-190 (2014).

1082. Ballistic performance comparison of monolayer transition metal dichalcogenide MX₂ (M = Mo, W; X = S, Se, Te) metal-oxide-semiconductor field effect transistors

      J. Chang, L. F. Register, and S. K. Banerjee, J. Appl. Phys. 115, 084506 (2014).

1083. Nature and evolution of the band-edge states in MoS2: From monolayer to bulk

      J. E. Padilha, H. Peelaers, A. Janotti, and C. G. Van de Walle, Phys. Rev. B 90, 205420 (2014).

1084. Transition-metal pentatelluride ZrTe₅ and HfTe₅ : A paradigm for large-gap quantum spin hall insulators

      H. Weng, X. Dai, and Z. Fang, Phys. Rev. X 4, 011002 (2014).

1085. Data mining for materials design: A computational study of single molecule magnet

      H. C. Dam, T. L. Pham, T. B. Ho, A. T. Nguyen, and V. C. Nguyen, J. Chem. Phys. 140, 044101 (9 pages) (2014).

1086. Kondo effect of a cobalt adatom on a zigzag graphene nanoribbon

      D. Krychowski, J. Kaczkowski, and S. Lipinski, Phys. Rev. B 89, 035424 (20 pages) (2014).

1087. Divacancies in carbon nanotubes and their influence on electron scattering

      G. Greene-Diniz, S. L. T. Jones, G. Fagas, M. Haverty, C. M. Lacambra, S. Shankar, and J. C. Greer, J. Phys.: Condens. Matter 26, 045303 (2014).

1088. Microscopic origin of the pi states in epitaxial silicene

      A. Fleurence, Y. Yoshida, C.-C. Lee, T. Ozaki, Y. Yamada-Takamura, and Y. Hasegawa, Appl. Phys. Lett. 104, 021605 (4 pages) (2014).

1089. A three-dimensional domain decomposition method for large-scale DFT electronic structure calculations

      T. V. T. Duy and T. Ozaki, Comput. Phys. Commun. 185, 777-789 (2014).

1090. A decomposition method with minimum communication amount for parallelization of multi-dimensional FFTs

      T. V. T. Duy and T. Ozaki, Comput. Phys. Commun. 185, 153-164 (2014).

1091. Temporal evolution of oxygen chemisorption on TiAlN

      C. Kunze, D. Music, M. T. Baben, J. M. Schneider, and G. Grundmeier, Appl. Surf. Sci. 290, 504-508 (2014).

1092. First-principles electronic transport calculations of graphene nanoribbons on SiO₂/Si

      H. Jippo, T. Ozaki, and M. Ohfuchi, Appl. Phys. Express 7, 025101 (4 pages) (2014).

1093. Point defect-induced transport bandgap widening in the downscaled armchair graphene nanoribbon device

      M. Manoharan and H. Mizuta, Carbon 64, 416-423 (2013).

1094. Atomistic full-band simulations of monolayer MoS2 transistors

      J. W. Chang, L. F. Register, and S. K. Banerjee, Appl. Phys. Lett. 103, 223509 (4 pages) (2013).

1095. Quantum spin Hall effect in a disordered hexagonal Si_xGe_1-x alloy

      J. E. Padilha, L. Seixas, R. B. Pontes, A. J. R. Silva, and A. Fazzio, Phys. Rev. B 88, 201106(R) (5 pages) (2013).

1096. First Principle-Based Analysis of Single-Walled Carbon Nanotube and Silicon Nanowire Junctionless Transistors

      L. Ansari, B. Feldman, G. Fagas, C. M. Lacambra, M. G. Haverty, K. J. Kuhn, S. Shankar, and J. C. Greer, IEEE Trans. Nanotechnol. 12, 1075-1081 (2013).

1097. Understanding Scanning Tunneling Microscopy Contrast Mechanisms on Metal Oxides: A Case Study

      H. Monig, M. Todorovic, M. Z. Baykara, T. C. Schwendemann, L. Rodrigo, E. I. Altman, R. Perez, and U. D. Schwarz, ACS Nano 7, 10233-10244 (2013).

1098. Formation of contacts between doped carbon nanotubes and aluminum electrodes

      S. L. T. Jones and J. C. Greer, J. Appl. Phys. 114, 153709 (8 pages) (2013).

1099. Universal Medium-Range Order of Amorphous Metal Oxides

      K. Nishio, T. Miyazaki, and H. Nakamura, Phys. Rev. Lett. 111, 155502 (4 pages) (2013).

1100. First-principles study on competing phases of silicene: Effect of substrate and strain

      C.-C. Lee, A. Fleurence, R. Friedlein, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 88, 165404 (10 pages) (2013).

1101. Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations

      J. C. Aguiar, H. O. Di Rocco, and D. Mitnik, J. Phys. Chem. Solids 74, 1341-1348 (2013).

1102. Stability of Si epoxide defects in Si nanowires: a mixed reactive force field/DFT study

      B. Schoeters, E. C. Neyts, U. Khalilov, G. Pourtois, and B. Partoens, Phys. Chem. Chem. Phys. 15, 15091-15097 (2013).

1103. Bonding and elastic properties of amorphous AlYB₁₄

      D. Music, F. Hensling, T. Pazur, J. Bednarcik, M. Hans, V. Schnabel, C. Hostert, and J. M. Schneider, Solid State Commun. 169, 6-9 (2013).

1104. Theoretical investigation on the encapsulation of atomic hydrogen into heterofullerene nanocages

      M. B. Javan and M. D. Ganji, Curr. Appl. Phys. 13, 1525-1531 (2013).

1105. Mixing between J(eff)=1/2 and 3/2 orbitals in Na₂IrO₃: A spectroscopic and density functional calculation study

      C. H. Sohn, H.-S. Kim, T. F. Qi, D. W. Jeong, H. J. Park, H. K. Yoo, H. H. Kim, J.-Y. Kim, T. D. Kang, D.-Y. Cho, G. Cao, J. Yu, S. J. Moon, and T. W. Noh, Phys. Rev. B 88, 085125 (5 pages) (2013).

1106. Unfolding method for first-principles LCAO electronic structure calculations

      C.-C. Lee, Y. Yamada-Takamura, and T. Ozaki, J. Phys.: Condens. Matter 25, 345501 (9 pages) (2013).

1107. Electronic properties of carbon nanotubes partially unzipped by oxygenation or fluorination

      G. Kim, H. J. Lee, and Y. K. Kwon, Solid State Commun. 167, 27-30 (2013).

1108. A paramagnetic neutral V_AlO_N center in wurtzite AlN for spin qubit application

      Y. Tu, Z. Tang, X. G. Zhao, Y. Chen, Z. Q. Zhu, J. H. Chu, and J. C. Fang, Appl. Phys. Lett. 103, 072103 (4 pages) (2013).

1109. Electronic structure and adsorption property of doped metal clusters

      N. N. Kolchenko and N. A. Chernyshev, Nanotechnol. Russ. 8, 445-451 (2013).

1110. Ab initio study of Ti_0.5Al_0.5N(001)- residual and environmental gas interactions

      D. Music and J. M. Schneider, New J. Phys. 15, 073004 (11 pages) (2013).

1111. Nonmagnetic impurity chemistry substitution effects in zigzag silicon carbide nanoribbons

      P. Lou, Phys. Status Solidi B 250, 1265-1277 (2013).

1112. Geometric and electronic properties of porphyrin molecules on Au(111) and NaCl surfaces

      S. H. Kim, H. G. Jeong, S. J. Lim, U. D. Ham, Y. J. Song, J. Yu, and Y. Kuk, Surf. Sci. 613, 54-57 (4 pages) (2013).

1113. Superconductivity in Topological Insulator Sb₂Te₃ Induced by Pressure

      J. Zhu, J. L. Zhang, P. P. Kong, S. J. Zhang, X. H. Yu, J. L. Zhu, Q. Q. Liu, X. Li, R. C. Yu, R. Ahuja, W. G. Yang, G. Y. Shen, H. K. Mao, H. M. Weng, X. Dai, Z. Fang, Y. S. Zhao, and C. Q. Jin, Scientific Reports 3, 2016 (6 pages) (2013).

1114. Magneto-electronic properties and spin-resolved I-V curves of a Co/GeSe heterojunction diode: an ab initio study

      L. Makinistian and E. A. Albanesi, Appl. Phys. A 111, 923-927 (5 pages) (2013).

1115. Observing Atomic Collapse Resonances in Artificial Nuclei on Graphene

      Y. Wang, D. Wong, A. V. Shytov, V. W. Brar, S. Choi, Q. Wu, H. Tsai, W. Regan, A. Zettl, R. K. Kawakami, S. G. Louie, L. S. Levitov, and M. F. Crommie, Science 340, 6133 (734-737) (2013).

1116. Transport properties and electrical device characteristics with the TiMeS computational platform: Application in silicon nanowires

      D. Sharma, L. Ansari, B. Feldman, M. Iakovidis, J. C. Greer, and G. Fagas J. Appl. Phys. 113, 203708 (8 pages) (2013).

1117. Semi-Metal Nanowire Transistors from First Principle Calculations

      L. Ansari, G. Fagas, and J. C. Greer, ECS Trans. 53, 259-267 (2013).

1118. Collinear and noncollinear spin ground state of wurtzite CoO

      M. J. Han, H. S. Kim, D. G. Kim, and J. Yu, Phys. Rev. B 87, 184432 (5 pages) (2013).

1119. First-principles study of edge-modified armchair graphene nanoribbons

      H. Jippo and M. Ohfuchi, J. Appl. Phys. 113, 183715 (6pages) (2013).

1120. Strain-induced topological insulator phase and effective magnetic interactions in Li₂IrO₃

      H. S. Kim, C. H. Kim, H. Jeong, H. Jin, and J. Yu, Phys. Rev. B 87, 165117 (10 pages) (2013).

1121. First-principles study of interface structure and energy of Fe/NbC

      H. Sawada, S. Taniguchi, K. Kawakami, and T. Ozaki, Modelling Simul. Mater. Sci. Eng. 21, 045012 (12 pages) (2013).

1122. Atom-specific forces and defect identification on surface-oxidized Cu(100) with combined 3D-AFM and STM measurements

      M. Z. Baykara, M. Todorovic, H. Monig, T. C. Schwendemann, O. Unverdi, L. Rodrigo, E. I. Altman, R. Perez, and U. D. Schwarz, Phys. Rev. B 87,155414 (9 pages) (2013).

1123. Effects of edge hydrogenation in zigzag silicon carbide nanoribbons: stability, electronic and magnetic properties, as well as spin transport property

      P. Lou, J. Mater. Chem. C 1, 2996-3003 (2013).

1124. Stair Magnetism: Distinct Magnetic States of Co5C5 Carbide Isomers

      A. Kuznetsov, J. Mod. Phys. 4, 438-441 (2013).

1125. Magnetism of Co₁₃-Filled Carbon Nanotubes of Diverse Chiral Symmetry

      A. Kuznetsov, J. Mod. Phys. 4, 418-421 (2013).

1126. Rashba Effect on the Structure of the Bi One-Bilayer Film: Fully Relativistic First-Principles Calculation

      H. Kotaka, F. Ishii, and M. Saito, Jpn. J. Appl. Phys. 52, 035204 (5 pages) (2013).

1127. Large Seebeck Coefficients of Fe2TiSn and Fe2TiSi: First-Principles Study

      S. Yabuuchi, M. Okamoto, A. Nishide, Y. Kurosaki, and J. Hayakawa, Appl. Phys. Express 6, 025504 (3 pages) (2013).

1128. Synthesis and magnetic characterization of a cubane-type Mn4 cluster, housed in a sterically hindered carboxylate ligand pocket

      D. Sivanesan, K. Son, H.-J. Lee, K. T. Park, Z. Jang, B.-J. Suh, and S. Yoon, Polyhedron 50, 339-344 (2013).

1129. Structural, electronic and magnetic properties of C59Ir, C58Ir2, and C69Ir heterofullerene nano-cages: first principles study

      M. B. Javan and S. Ebrahimi, Appl. Phys. A 114, 529–536 (2013).

1130. Crystal-Field Splitting and Correlation Effect on the Electronic Structure of A₂IrO₃

      H. Gretarsson, J. P. Clancy, X. Liu, J. P. Hill, E. Bozin, Y. Singh, S. Manni, P. Gegenwart, J. Kim, A. H. Said, D. Casa, T. Gog, M. H. Upton, H.-S. Kim, J. Yu, V. M. Katukuri, L. Hozoi, J. van den Brink, and Y.-J. Kim, Phys. Rev. Lett. 110, 076402 (2013).

1131. Gas Doping on the Topological Insulator Bi₂Se₃ Surface

      M. Koleini, T. Frauenheim, and B. Yan, Phys. Rev. Lett. 110, 016403 (5 pages) (2013).

1132. First-Principles Study of Multiterminal Quantum Interference Controlled Molecular Devices

      Y. Okuno and T. Ozaki, J. Phys. Chem. C 117, (10 pages) (2013).

1133. Formation and Classification of Amorphous Carbon by Molecular Dynamics Simulation

      A.M. Ito, A. Takayama, S. Saito, and H. Nakamura, Jpn. J. Appl. Phys. 52, 01AL04 (7 pages) (2013).

1134. First-Principles Investigation on Trapping of Multiple Helium Atoms within a Tungsten Monovacancy

      A. Takayama, A. M. Ito, S. Saito, N. Ohno, and H. Nakamura, Jpn. J. Appl. Phys. 52, 01AL03 (4 pages) (2013).

1135. Topological insulator Bi₂Se₃ thin films as an alternative channel material in metal-oxide-semiconductor field-effect transistors

      J. Chang, L. F. Register, and S. K. Banerjee, J. Appl. Phys. 112, 124511 (6 pages) (2012).

1136. First principles study of the electronic and optical properties of GaAs nanoparticles under the influence of external uniform electric field

      M. B. Javan, Phys. Lett. A 376, 45 (7 pages) (2012).

1137. Atomic basis sets for first-principles studies of Si nanowires

      D. Sharma, H. H. Arefi, and G. Fagas, Comput. Theor. Chem. 991, 32-39 (2012).

1138. Floating Electron States in Covalent Semiconductors

      Y. Matsushita, S. Furuya, and A. Oshiyama, Phys. Rev. Lett. 108, 246404 (5 pages) (2012).

1139. Experimental Evidence for Epitaxial Silicene on Diboride Thin Films

      A. Fleurence, R. Friedlein, T. Ozaki, H. Kawai, Y. Wang, and Y. Yamada-Takamura, Phys. Rev. Lett. 108, 245501 (5 pages) (2012).

1140. Atomic scale dynamics of ultrasmall germanium clusters

      S. Bals, S. Van Aert, C. P. Romero, K. Lauwaet, M. J. Van Bael, B. Schoeters, B. Partoens, E. Yucelen, P. Lievens, and G. Van Tendeloo, Nat. Commun. 3, 897 (6 pages) (2012).

1141. Spin and orbital angular momentum structure of Cu(111) and Au(111) surface states

      B. Kim, C.-H. Kim, P.-J. Kim, W.-S. Jung, Y.-K. Kim, Y.-Y. Koh, M. Arita, K. Shimada, H. Namatame, M. Taniguchi, J. Yu, and C. Kim, Phys. Rev. B 85, 195402 (6 pages) (2012).

1142. Orbital Rashba effect and its detection by circular dichroism angle-resolved photoemission spectroscopy

      J.-H. Park, C.-H. Kim, J.-W. Rhim, and J.-H. Han, Phys. Rev. B 85, 195401 (9 pages) (2012).

1143. Spin-moment formation and reduced orbital polarization in LaNiO3/LaAlO3 superlattice: LDA plus U study

      M. J. Han and M. van Veenendaal, Phys. Rev. B 85, 195102 (5 pages) (2012).

1144. Density, elastic and magnetic properties of Co-Fe-Ta-Si metallic glasses by theory and experiment

      C. Hostert, D. Music, V. Kapaklis, B. Hjorvarsson, and J. M. Schneider, Scripta Mater. 66, 765-768 (2012).

1145. A Proposed Confinement Modulated Gap Nanowire Transistor Based on a Metal (Tin)

      L. Ansari, G. Fagas, J.-P. Colinge, and J.C. Greer, Nano Lett. 12, 2222-2227 (2012).

1146. Large-scale first-principles molecular dynamics for electrochemical systems with O(N) methods

      T. Ohwaki, M. Otani, T. Ikeshoji, and T. Ozaki, J. Chem. Phys. 136, 134101 (9 pages) (2012).

1147. Unusual Non-magnetic Metallic State in Narrow Silicon Carbon Nanoribbons by Electron or Hole Doping

      P. Lou and J.-Y. Lee, Bull. Korean Chem. Soc. 33, 763-769 (2012).

1148. Topological Quantum Phase Transition in 5d Transition Metal Oxide Na2IrO3

      C.-H. Kim, H.-S. Kim, H. Jeong, H. Jin, and J. Yu, Phys. Rev. Lett. 108, 106401 (5 pages) (2012).

1149. Transformation of the Ag(111) surface state due to molecule-surface interaction with ordered organic molecular monolayers

      N. L. Zaitsev, I. A. Nechaev, P. M. Echenique, and E. V. Chulkov, Phys. Rev. B 85, 115301 (8 pages) (2012).

1150. Magnetic properties of endohedral complexes Co-5@C-n depending upon the size and symmetry of fullerenes as well as orientation of cobalt cluster

      A. Kuznetsov, Comput. Mater. Sci. 54, 204-207 (2012).

1151. Edge States of Bi Nanoribbons on Bi Substrates: First-Principles Density Functional Study

      H. Kotaka, F. Ishii, M. Saito, T. Nagao, and S. Yaginuma, Jpn. J. Appl. Phys. 51, 025201 (4 pages) (2012).

1152. From Carbides to Co5 and Co13 Metallofullerenes: First-Principles Study and Design

      A. Kuznetsov, Am. J. Biomed. Eng. 2, 32-38 (2012).

1153. Structural phase transition of graphene caused by GaN epitaxy

      Y. Gohda and S. Tsuneyuki, Appl. Phys. Lett.100, 053111 (4 pages) (2012).

1154. First-principles study of substitutional carbon pair and Stone-Wales defect complexes in boron nitride nanotubes

      G. Kim,, J. Park, and S. Hong, Chem. Phys. Lett. 522, 79-82 (2012).

1155. Role of RuO3 for the formation of RuO2 nanorods

      D. Music, J. Breunung, S. Mraz, and J. M. Schneider, Appl. Phys. Lett. 100, 033108 (4 pages) (2012).

1156. First-principles study of spontaneous polarisation and water dipole moment in ferroelectric ice XI

      F. Ishii, K. Terada, and S. Miura, Mol. Simulat. 38, 369-372 (2012).

1157. A study of atomic orbital basis sets for doped silicon nanowires

      D. Sharma and G. Fagas, J. Phys.: Conf. Ser. 367, 012003 (2012).

1158. Boron and nitrogen substitutional impurities inducing magnetic and half-metallic behavior in zigzag silicon carbon nanoribbons

      P. Lou, Phys. Status Solidi B 249, 91 (8 pages) (2012).

1159. Structural, electronic and magnetic properties of Fe(_n)@C(₆₀) and Fe(_n)@C(₈₀) (n=2-7) endohedral metallofullerene nano-cages: First principles study

      M. B. Javan and N. Tajabor, J. Magn. Magn. Mater. 324, 52 (8 pages) (2012).

1160. First-principles study of spontaneous polarization and water dipole moment in ferroelectric ice XI

      F. Ishii, K. Terada, and S. Miura, Mol. Simul. 38, 369-372 (2012).

1161. Ab initio molecular dynamics model for density, elastic properties and short range order of Co-Fe-Ta-B metallic glass thin films

      C. Hostert, D. Music, J. Bednarcik, J. Keckes, V. Kapaklis, B. Hjorvarsson, and J. M. Schneider, J. Phys.: Condens. Matter 23, 475401 (7 pages) (2011).

1162. Edge Reconstruction Effect in Pristine and H-passivated Zigzag Silicon Carbide Nanoribbons

      P. Lou, Phys. Chem. Chem. Phys. 13, 17194 (11 pages) (2011).

1163. Electrostatic studies of pi-pi interaction for benzene stacking on a graphene layer

      Y. H. Su, Y. K. Wu, S.-L. Tu, and S.-J. Chang, App. Phys. Lett. 99, 163102 (3 pages) (2011).

1164. Dielectric capping effects on binary and ternary topological insulator surface states

      J. Chang, P. Jadaun, L. F. Register, S. K. Banerjee, and B. Sahu, Phys. Rev. B 84, 155105 (10 pages) (2011).

1165. Functionalized single-walled carbon nanotubes interacting with glycine amino acid: DFT study

      M. D. Ganji and A. Bakhshandeh, Physica B: Condensed Matter 406, 4453 (2011).

1166. Orbital-Angular-Momentum Based Origin of Rashba-Type Surface Band Splitting

      S. R. Park, C. H. Kim, J. Yu, J. H. Han, and C. Kim, Phys. Rev. Lett. 107, 156803 (5 pages) (2011).

1167. Electronic structure and orbital polarization of LaNiO₃ with a reduced coordination and under strain: A first-principles study

      M. J. Han and M. van Veenendaal, Phys. Rev. B 84, 125137 (5 pages) (2011).

1168. Large-Scale Electronic Transport Calculations of Finite-Length Carbon Nanotubes Bridged between Graphene Electrodes with Lithium-Intercalated Contact

      M. Ohfuchi, T. Ozaki, and C. Kaneta, Appl. Phys. Express 4, 095101 (3 pages) (2011).

1169. Point Defects on Graphene on Metals

      M. M. Ugeda, D. Fernandez-Torre, I. Brihuega, P. Pou, A. J. Martinez-Galera, R. Perez, and J. M. Gomez-Rodriguez, Phys. Rev. Lett. 107, 116803 (5 pages) (2011).

1170. On the solubility of yttrium in RuO₂

      D. Music, N. A. Zumdick, B. Hallstedt, and J. M. Schneider, J. Appl. Phys. 110, 054317 (6 pages) (2011).

1171. Energy shift and wave function overlap of metal-organic interface states

      M. Marks, N. L. Zaitsev, B. Schmidt, C. H. Schwalb, A. Scholl, I. A. Nechaev, P. M. Echenique, E. V. Chulkov, and U. Hofer, Phys. Rev. B 84, 081301(R) (4 pages) (2011).

1172. Theoretical study on electron transport properties of graphene sheets with two- and one-dimensional periodic nanoholes

      H. Jippo, M. Ohfuchi, and C. Kaneta, Phys. Rev. B 84, 075467 (8 pages) (2011).

1173. First principles study of small cobalt clusters encapsulated in C₆₀ and C₈₂ spherical nanocages

      M. B. Javan, N. Tajabor, M. R. Roknabadi, and M. Behdani, Appl. Surf. Sci. 257, 7586 (6 pages) (2011).

1174. First principles calculations of C₇₀ fullerene nano-cage doped with transition metal atoms (Fe, Co)

      M. B. Javan, N. Tajabor, M. R. Roknabadi, and M. Behdani, Physica E: Low-dimensional Systems and Nanostructures 43, 1351 (9 pages) (2011).

1175. Possibility of Gas Sensor Using Electronic Transport Properties of Iron-Porphyrin Molecular Junction System

      H. Kondo, J. Nara, and T. Ohno, J. Phys. Chem. C 115, 6886 (7 pages) (2011).

1176. Magnetism in Dehydrogenated Armchair Graphene Nanoribbon

      K. Sawada, F. Ishii, and M. Saito, J. Phys. Soc. Jpn. 80, 044712 (5 pages) (2011).

1177. Ab initio molecular dynamics of Al irradiation-induced processes during Al₂O₃ growth

      D. Music, F. Nahif, K. Sarakinos, N. Friederichsen, and J.M. Schneider, Appl. Phys. Lett. 98, 111908 (3 pages) (2011).

1178. Exchange functional by a range-separated exchange hole

      M. Toyoda and T. Ozaki, Phys. Rev. A 83, 032515 (7 pages) (2011).

1179. Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method

      T. Ozaki and M. Toyoda, Comp. Phys. Comm. 182, 1245-1252 (2011).

1180. Influence of surface ligands on the electronic structure of Fe-Pt clusters: A density functional theory study

      T. T. Trinh , T. Ozaki, and S. Maenosono, Phys. Rev. B 83, 104413 (10 pages) (2011).

1181. Calculated electronic structure of Pb_1-xMn_xTe (0 ⩽ x ＜ 11%): The role of L and Sigma valence band maxima

      A. Lusakowski, P. Boguslawski, and T. Radzynski, Phys. Rev. B 83, 115206 (7 pages) (2011).

1182. Energetic and magnetic properties of chitosan with embedded Co clusters

      P.L. Tereshchuk, Comp. Mat. Sci. 50, 991-997 (2011).

1183. Theoretical Studies on Interaction Between Methanol and Functionalized Single-Walled Carbon Nanotubes

      M. D. Ganji, M. Goodarzi, M. Nashtahosseini and A. Mommadi-nejad, Commun. Theor. Phys. 55, 365 (2011).

1184. Pressure-induced superconductivity in topological parent compound Bi₂Te₃

      J.L. Zhang, S.J. Zhang, H.M. Weng, W. Zhang, L.X. Yang, Q.Q. Liu, S.M. Feng, X.C. Wang, R.C. Yu, L.Z. Cao, L. Wang, W.G. Yang, H.Z. Liu, W.Y. Zhao, S.C. Zhang, X. Dai, Z. Fang, and C.Q. Jin, Pro. Natl. Acad. Sci. 108, 24-28 (2011).

1185. Two-dimensional intrinsic ferromagnetism at nitride-boride interfaces

      Y. Gohda and S. Tsuneyuki, Phys. Rev. Lett. 106, 047201 (4 pages) (2011).

1186. Influence of chemical composition and magnetic effects on the elastic properties of fcc Fe-Mn alloys

      T. Gebhardt, D. Music, M. Ekholm, I.A. Abrikosov, J. von Appen, R. Dronskowski, D. Wagner, J. Mayer, and J.M. Schneider, Acta Materialia 59, 1493-1501 (2011).

1187. Interfacial structure of V₂AlC thin films deposited on (1 1 2 0)-sapphire

      D.P. Sigumonrong, J. Zhang, Y. Zhou, D. Music, J. Emmerlich, J. Mayer, and J.M. Schneider, Scripta Materialia 64, 347-350 (2011).

1188. Spontaneous Discrimination of Polycyclic Aromatic Hydrocarbon (PAH) Enantiomers on a Metal Surface

      G. Otero, G. Biddau, T. Ozaki, B. Gomez-Lor, J. Mendez, R. Perez, J.A. Martin-Gago, Chemistry - A European Journal 16, 13920-13924 (2010).

1189. Magnetism in graphene nanoribbons on Ni(111): First-principles density functional study

      K. Sawada, F. Ishii, and M. Saito, Phys. Rev. B 82, 245426 (5 pages) (2010).

1190. Tunable charge donation and spin polarization of metal adsorbates on graphene using an applied electric field

      J.-H. Parq, J. Yu, Y.-K. Kwon, and G. Kim, Phys. Rev. B 82, 193406 (4 pages) (2010).

1191. Phase diagram of LaVO₃ under epitaxial strain: Implications for thin films grown on SrTiO₃ and LaAlO₃ substrates

      H. Weng and K. Terakura, Phys. Rev. B 82, 115105 (11 pages) (2010).

1192. Influence of 3d transition metals (Fe, Co) on the structural, electrical and magnetic properties of C60 nano-cage

      M.B. Javan, N. Tajabor, M. Behdani, and M.R. Rokn-Abadi, Physica B: Cond. Mat. 405, 4937-4942 (2010).

1193. Influence of surface plasmon resonance on the emission intermittency of photoluminescence from gold nano-sea-urchins

      Y.H. Su, S.-L. Tu, S.-Wen Tseng, Y.-C. Chang, S.-H Chang, and W.-M. Zhang, Nanoscale 2, 2639-2646 (2010).

1194. Electronic Structure of Anthocyanidins Adsorbed on Buckminsterfullerene: First Principles Studies

      Y.H. Su, Y-K Wu, and Y-C Hsue, Journal of the Chinese Chemical Society 57, 1212-1216 (2010).

1195. Quantum Mechanically Guided Design of Transition Metal Alloyed RuO₂ Nanorods

      D. Music, F.H.-U. Basse, and J.M. Schneider, Crystal Growth and Design 10, 4531 (6 pages) (2010).

1196. Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions

      T. Ozaki, Phys. Rev. B 82, 075131 (17 pages) (2010).

1197. Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson-Crick DNA base pairs

      M.K. Shukla, M. Dubey, E. Zakar, R. Namburu, and J. Leszczynski, Chem. Phys. Lett. 496, 128-132 (2010).

1198. Electronic structure of double perovskite A₂FeReO₆ (A = Ba and Ca): interplay between spin-orbit interaction, electron correlation, and lattice distortion

      B.C. Jeon, C.H. Kim, S.J. Moon, W.S. Choi, H. Jeong, Y.S. Lee, J. Yu, C.J. Won, J.H. Jung, N.Hur, and T.W. Noh, J. Phys.: Condens. Matter 22, 345602 (3 pages) (2010).

1199. Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study

      G. Kim, J. Bernholc, and Y.-K. Kwon, Appl. Phys. Lett. 97, 063113 (3 pages) (2010).

1200. Spin Controlling in Narrow Zigzag Silicon Carbon Nanoribbons by Carrier Doping

      P. Lou and J.Y. Lee, J. Phys. Chem. C 114, 10947-10951 (2010).

1201. Magnetic anisotropy of R₂Fe₁₄B (R=Nd, Gd, Y): Density functional calculation by using the linear combination of pseudo-atomic-orbital method

      I. Kitagawa and Y. Asari, Phys. Rev. B 81, 214408 (7 pages) (2010).

1202. Robust Dirac point in honeycomb-structure nanoribbons with zigzag edges

      B. Xu, J. Yin, H. Weng, Y. Xia, X. Wan, and Z. Liu, Phys. Rev. B 81, 205419 (5 pages) (2010).

1203. Tunable electronic transport properties of silicon-fullerene-linked nanowires: Semiconductor, conducting wire, and tunnel diode

      K. Nishio, T. Ozaki, T. Morishita, and M. Mikami, Phys. Rev. B 81, 115444 (11 pages) (2010).

1204. LIBERI: Library for numerical evaluation of electron-repulsion integrals

      M. Toyoda and T. Ozaki, Comp. Phys. Commun. 181, 1455-1463 (2010).

1205. Effect of on-site Coulomb interactions on the electronic structure and magnetic property of Gd2 cluster

      M. J. Han, T. Ozaki, and J. Yu, Chem. Phys. Lett. 492, 89-92 (2010).

1206. Experimental and computational study on the effect of yttrium on the phase stability of sputtered CrAlYN hard coatings

      F. Rovere, D. Music, J.M. Schneider, and P.H. Mayrhofer, Acta Materialia 58, 2708-2715 (2010).

1207. Dual spin filter effect in a zigzag graphene nanoribbon

      T. Ozaki, K. Nishio, H. Weng, and H. Kino, Phys. Rev. B 81, 075422 (5 pages) (2010).

1208. The electronic structure of epitaxially stabilized 5d perovskite Ca_1-xSr_xIrO₃ (x = 0, 0.5, and 1) thin films: the role of strong spin-orbit coupling

      S.Y. Jang, H. Kim, S.J. Moon, W.S. Choi, B.C. Jeon, J. Yu, and T.W. Noh, J. Phys.: Condens. Matter 22, 485602 (2010).

1209. First-principles study of ultrathin (2x2) Gd nanowires encapsulated in carbon nanotubes

      J.-H. Parq, J. Yu, and G. Kim, J. Chem. Phys. 132, 054701 (2010).

1210. Efficient implementation of the nonequilibrium Green function method for electronic transport calculations

      T. Ozaki, K. Nishio, and H. Kino, Phys. Rev. B 81, 035116 (19 pages) (2010).

1211. Fast spherical Bessel transform via fast Fourier transform and recurrence formula

      M. Toyoda and T. Ozaki, Comp. Phys. Comm. 181, 277 (6 pages) (2010).

1212. Change in surface states of Ag(111) thin films upon adsorption of a monolayer of PTCDA organic molecules

      N.L. Zaitsev, I.A. Nechaev and E.V. Chulkov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS 110, 114-120 (2010).

1213. Two-Dimensional Confinement of 3d1 Electrons in LaTiO3/LaAlO3 Multilayers

      S. S. A. Seo, M. J. Han, G. W. J. Hassink, W. S. Choi, S. J. Moon, J. S. Kim, T. Susaki, Y. S. Lee, J. Yu, C. Bernhard, H. Y. Hwang, G. Rijnders, D. H. A. Blank, B. Keimer, and T. W. Noh, Phys. Rev. Lett. 104, 036401 (4 pages) (2010).

1214. Gd@C82: Origin of the Antiferromagnetic Coupling between Endohedral Gd and the Free Spin on the Carbon Cage

      A. Sebetci and M. Richter, J. Phys. Chem. C 114, 15 (5 pages) (2010).

1215. Angle-resolved photoemission study and pseudopotential calculations of GeTe and Ge_1−xMn_xTe band structure

      B.J.Kowalski, M.A.Pietrzyk, W.Knoff, A.Łusakowski, J.Sadowski, J.Adell, and T.Story, Physics Procedia 3(2), 1357 (2010).

1216. Electrical Control of Magnetization in Narrow Zigzag Silicon Carbon Nanoribbons

      P. Lou and J.Y. Lee, J. Phys. Chem. C 113, 21213 (5 pages) (2009).

1217. First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction

      S.-F. Huang, K. Terakura, T. Ozaki, T. Ikeda, M. Boero, M. Oshima, J. Ozaki, and S. Miyata, Phys. Rev. B 80, 235410 (12 pages) (2009).

1218. Structure and magnetism of small Gd and Fe nanoclusters: LDA plus U calculations

      G. Kim, Y. Park, M. J. Han, J. Yu, C. Heo, and Y. H. Lee, Solid State Comm. 149, 2058-2060 (2009).

1219. Transport properties of antidot superlattices of graphene nanoribbons

      L. Rosales, M. Pacheco, Z. Barticevic, A. Leon, A. Latge, and P. A. Orellana, Phys. Rev. B 80, 073402 (4 pages) (2009).

1220. Temperature dependence of the electronic structure of the Jeff=1/2 Mott insulator Sr2IrO4 studied by optical spectroscopy

      S.J. Moon, H. Jin, W.S. Choi, J.S. Lee, S.S.A. Seo, J. Yu, G. Cao, T.W. Noh, and Y.S. Lee, Phys. Rev. B 80, 195110 (5 pages) (2009).

1221. Anisotropic exchange interactions of spin-orbit-integrated states in Sr2IrO4

      H. Jin, H. Jeong, T. Ozaki, and J. Yu, Phys. Rev. B 80, 075112 (5 pages) (2009).

1222. Revisiting magnetic coupling in transition-metal-benzene complexes with maximally localized Wannier functions

      H. Weng, T. Ozaki, and K. Terakura, Phys. Rev. B 79, 235118 (8 pages) (2009).

1223. Graphene nanoribbon array in a cellular automata architecture for propagation of binary information

      A. Leon, Z. Barticevic, and M. Pacheco, Appl. Phys. Lett. 94, 173111 (3 pages) (2009).

1224. Competition between structural distortion and magnetic moment formation in fullerene C20

      M. J. Han, G. Kim, J.-I. Lee, and J. Yu, J. Chem. Phys. 130, 184107 (2009).

1225. Band Structures of Narrow Zigzag Silicon Carbon Nanoribbons

      P. Lou and J.Y. Lee, J. Phys. Chem. C 113, 12637 (4 pages) (2009).

1226. Frustrated magnetic interactions, giant magneto-elastic coupling, and magnetic phonons in iron-pnictides

      T. Yildirim, Physica C 469, 425-441 (2009).

1227. Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives

      M. Toyoda and T. Ozaki, J. Chem. Phys. 130, 124114 (7 pages) (2009).

1228. Substrate-mediated interactions of Pt atoms adsorbed on single-wall carbon nanotubes: Density functional calculations

      H.C. Dam, N.T. Cuong, A. Sugiyama, T. Ozaki, A. Fujiwara, T. Mitani, and S. Okada, Phys. Rev. B 79, 115426 (6 pages) (2009).

1229. Localized electronic states induced by defects and possible origin of ferroelectricity in strontium titanate thin films

      Y. S. Kim, J. Kim, S. J. Moon, W. S. Choi, Y. J. Chang, J.-G. Yoon, J. Yu, J.-S. Chung, and T. W. Noh, Appl. Phys. Lett. 94, 202906 (3 pages) (2009).

1230. Calculation of electronic structures and magnetic moments of Nd₂Fe₁₄B and Dy₂Fe₁₄B by using linear-combination-of-pseudo-atomic-orbital method

      I. Kitagawa, J. Appl. Phys. 105, 07E502 (3 pages) (2009).

1231. Equilibrium structure of delta-Bi₂O₃ from first principles

      D. Music, S. Konstantinidis, and J. M. Schneider, J. Phys.: Condens. Matter 21, 175403 (7 pages) (2009).

1232. Carrier-induced noncollinear magnetism in perovskite manganites by first-principles calculations

      K. Sawada and F. Ishii, J. Phys.: Condens. Matter 21, 064246 (4 pages) (2009).

1233. Reduction-Controlled Viologen in Bisolvent as an Environmentally Stable n-Type Dopant for Carbon Nanotubes

      S.M. Kim, J.H. Jang, K.K. Kim, H.K. Park, J.J. Bae, W.J. Yu, Il Ha Lee, G. Kim, D.D. Loc, U.J. Kim, E.-H. Lee, H.-J. Shin, J.-Y. Choi, and Y.H. Lee, J. Am. Chem. Soc. 131, 327 (5 pages) (2009).

1234. Phase Control of Graphene Nanoribbon by Carrier Doping: Appearance of Noncollinear Magnetism

      K. Sawada, F. Ishii, M. Saito, S. Okada, and T. Kawai, Nano Lett. 9, 269 (4 pages) (2009).

1235. Relativistic Effect on the Bistability of Bi {012} Nanofilms

      H. Kotaka, F. Ishii, M. Saito, K. Sawada1, Y. Uramoto, T. Nagao, and S. Yaginuma, e-Journal of Surface Science and Nanotechnology 7, 13 (4 pages) (2009).

1236. Adsorption and dissociation of hydrogen molecules on a Pt atom on defective carbon nanotubes

      Y. Park, G. Kim, and Y.H. Lee, Appl. Phys. Lett. 92, 083108 (3 pages) (2008).

1237. A systematic study of influence of ligand substitutions on the electronic structure and magnetic properties of Mn4 single-molecule magnets

      N.A. Tuan, S. Katayama, and D.H. Chi, Phys. Chem. Chem. Phys. 11, 717 (13 pages) (2008).

1238. Breakdown of half-metallic ferromagnetism in zinc-blende II-V compounds: First-principles calculations

      Y. Li and J. Yu, Phys. Rev. B 78, 165203 (5 pages) (2008).

1239. Novel J_eff=1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr₂IrO₄

      B. J. Kim, H. Jin, S. J. Moon, J.-Y. Kim, B.-G. Park, C. S. Leem, J. Yu, T. W. Noh, C. Kim, S.-J. Oh, J.-H. Park, V. Durairaj, G. Cao, and E. Rotenberg, Phys. Rev. Lett. 101, 076402 (4 pages) (2008).

1240. Hydrogen storage using functionalized saturated hydrocarbons

      M. C. Nguyen, H. Lee, and J. Ihm, Solid State Comm. 147, 419-422 (2008).

1241. Electronic Structure and Insulating Nature of the (LaTiO3)2/(LaAlO3)2 Superlattice

      M. J. Han and J. Yu, J. Kor. Phys. Soc. 53, 1074-1078 (2008).

1242. Band-Gap Tuning in Magnetic Graphene Nanoribbons

      K. Sawada, F. Ishii, and M. Saito, Appl. Phys. Express 1, 064004 (2008).

1243. Tailoring Magnetic Properties in Transition Metal-Benzene Sandwich Clusters: Ways to Design Molecular Magnets

      H. Weng, T. Ozaki, and K. Terakura, J. Phys. Soc. Jpn. 77, 064301 (2008).

1244. The effect of iron addition on the spin polarization and magnetic properties of Co₂CrGa Heusler alloy

      T.M. Nakatani, Z. Gercsi, A. Rajanikanth, Y.K. Takahashi, and K Hono, J. Phys. D: Appl. Phys. 41 225002 (6 pages) (2008).

1245. Modification of the electronic structure in a carbon nanotube with the charge dopant encapsulation

      W. I. Choi, J. Ihm, and G. Kim, Appl. Phys. Lett. 92, 193110 (2008).

1246. Formation of silicon-fullerene-linked nanowires inside carbon nanotubes: A molecular-dynamics and first-principles study

      K. Nishio, T. Ozaki, T. Morishita, and M. Mikami, Phys. Rev. B 77, 201401(R) (2008).

1247. Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics

      D. Music and J. M. Schneider, J. Phys.: Condens. Matter 20, 195203 (2008).

1248. Selective Oxidation on Metallic Carbon Nanotubes by Halogen Oxoanions

      S.-Mi Yoon, S. J. Kim, H.-Jin Shin, A. Benayad, S. J. Choi, K. K. Kim, S. M. Kim, Y. J. Park, G. Kim, J.-Y. Choi, and Y. H. Lee, J. Am. Chem. Soc. 130, 2610-2616 (2008).

1249. Electronic and optical properties of polyicosahedral Si nanostructures: A first-principles study

      K. Nishio, T. Ozaki, T. Morishita, W. Shinoda, and M. Mikami, Phys. Rev. B 77, 075431 (2008).

1250. Electronic structures of hexagonal RMnO₃ (R=Gd, Tb, Dy, and Ho) thin films: Optical spectroscopy and first-principles calculations

      W. Choi, D. Kim, S. A. Seo, S. Moon, D. Lee, J. Lee, H. Lee, D. Cho, Y. Lee, P. Murugavel, J. Yu, and T. Noh, Phys. Rev. B 77, 045137 (2008).

1251. Transport properties of iron porphyrin molecule sandwiched between Au surfaces

      H. Kondo, H. Kino, J. Nara, T. Ohno, Appl. Sur. Science 254 7985-7988 (2008).

1252. Effects of carbon supports on Pt nano-cluster catalyst

      N.T. Cuong, A. Fujiwara, T. Mitani, D.H. Chi, Comp. Mat. Science 44, 163-166 (2008).

1253. Electronic properties of nanoribbon junctions

      A. Leon, Z. Barticevic, and M. Pacheco, Microelectronics Journal 39 1239-1241 (2008).

1254. Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets

      M. Gusso, J. Chem. Phys. 128, 044102 (2008).

1255. Effects of end group functionalization and level alignment on electron transport in molecular devices

      G. Kim, S. Wang, W. Lu, M. B. Nardelli, and J. Bernholc, J. Chem. Phys. 128, 024708 (2008).

1256. Effect of Impurity on Electronic Properties of Carbon Nanotubes

      S. Jalilia, M. Jafarib, and J. Habibianb, J. Iran. Chem. Soc. 5, 641-645 (2008).

1257. Performance Estimation of Graphene Field-Effect Transistors Using Semiclassical Monte Carlo Simulation

      N. Harada, M. Ohfuti, and Y. Awano, Appl. Phys. Express 1, 024002 (2008).

1258. Theoretical analysis of magnetic coupling in sandwich clusters V__n(C₆H₆)_{_n+1}

      H. Weng, T. Ozaki, and K. Terakura, J. Phys. Soc. Jap. 77, 014301 (2008).

1259. Cesium-Filled Single Wall Carbon Nanotubes as Conducting Nanowires: Scanning Tunneling Spectroscopy Study

      S. H. Kim, W. I. Choi, G. Kim, Y. J. Song, G.-H. Jeong, R. Hatakeyama, J. Ihm, and Y. Kuk, Phys. Rev. Lett. 99, 256407 (2007).

1260. Effect of Cr substitution for Fe on the spin polarization of Co_₂FeAl__xSi__1-xSi Heusler alloys

      S. V. Karthik, A. Rajanikanth, T. M. Nakatani, Z. Gercsi, Y. K. Takahashi, T. Furubayashi, K. Inomata, and K. Hono, J. Appl. Phys. 102, 043903 (2007).

1261. Structure, magnetic property, and spin polarization of Co_₂FeAl__xSi__1-x Heusler alloys

      T. M. Nakatani, A. Rajanikanth, Z. Gercsi, Y. K. Takahashi, K. Inomata, and K. Hono J. Appl. Phys. 102, 033916 (2007).

1262. Ab initio predictions for the effect of disorder and quarternary alloying on the half-metallic properties of selected Co2Fe-based Heusler alloys

      Z. Gercsi and K. Hono, J. Phys.: Condens. Matter 19, 326216 (2007).

1263. Quantum confinement induced strain in quantum dots

      X. Zhang, P. Sharma, and H. T. Johnson, Phys. Rev. B 75, 155319 (2007).

1264. Single-Layer Model of the Hexagonal Boron Nitride Nanomesh on the Rh(111) Surface

      R. Laskowski, P. Blaha, T. Gallauner, and K. Schwarz, Phys. Rev. Lett. 98, 106802 (2007).

1265. Superlattices consisting of "lines" of adsorbed hydrogen atom pairs on graphene

      L. A. Chernozatonski, P. B. Sorokin, E. E. Belova, J. Bruning and A. S. Fedorov, JETP Lett. 85, 77 (2007).

1266. Magnetic ordering and exchange interactions in multiferroic GaFeO₃

      M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 75, 060404(R) (2007).

1267. Continued fraction representation of the Fermi-Dirac function for large-scale electronic structure calculations

      T. Ozaki, Phys. Rev. B 75, 035123 (2007).

1268. Electronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotube

      D. H. Chi, N. T. Cuong, N. A. Tuan, Y.-T. Kim, T. Mitani, T. Ozaki, and H. Nagao, Chem. Phys. Lett. 432, 213 (2006).

1269. O(N) Krylov subspace method for large scale　ab initio electronic structure calculations

      T. Ozaki, Phys. Rev. B 74, 245101 (2006).

1270. Structural and electronic properties of Ptn (n = 3, 7, 13) clusters on metallic single wall carbon nanotube

      N. T. Cuong, D. H. Chi, Y.-T. Kim, and T. Mitani, phys. stat. sol. (b) 243, 3472 (2006).

1271. Metal-semiconductor (semimetal) superlattices on a graphite sheet with vacancies

      L. A. Chernozatonskii, P. B. Sorokin, E. E. Belova, J. Bruning, A. S. Fedorov, JETP Lett. 84, 115 (2006).

1272. First-principles calculations of quantum transport in a single molecule

      N. Kobayashi, T. Ozaki, K. Tagami, M. Tsukada, and K. Hirose, Jap. J. App. Phys. 45, 2151 (2006).

1273. Synthesis, characterization, and self-assembly of pencil-shaped CoO nanorods

      K. An, N. Lee, J. Park, S. C. Kim, Y. Hwang, J.-G. Park, J.-Y. Kim, J.-H. Park, M. J. Han, J. Yu, and T. Hyeon, J. Am. Chem. Soc. 128, 9753 (2006).

1274. Electronic structure and magnetic properties of wurtzite CoO

      M. J. Han and J. Yu, J. Kor. Phys. Soc. 48, 1496 (2006).

1275. Contact-structure dependence of transport properties of a single organic molecule between Au electrodes

      H. Kondo, H. Kino, J. Nara, T. Ozaki, and T. Ohno, Phys. Rev. B 73, 235323 (2006).

1276. Recent progress with large-scale ab initio calculations: the CONQUEST code

      D. R. Bowler, R. Choudhury, M. J. Gillan,and T. Miyazaki, phys. stat. sol. (b) 243, 989-1000 (2006).

1277. O(N) LDA+U electronic structure calculation method based on the nonorthogonal pseudoatomic orbital basis

      M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 73, 045110 (2006).

1278. Effect of alkali-metal adsorption on the conductance of a molecular device

      W. T. Geng, H. Kondo, J. Nara, and T. Ohno, Phys. Rev. B 72, 125421 (2005).

1279. Efficient projector expansion for the ab initio LCAO method

      T. Ozaki and H. Kino, Phys. Rev. B 72, 045121 (2005).

1280. First-principles calculations of contact effect on quantum transport in carbon nanotubes

      N. Kobayashi, T. Ozaki, and K. Hirose, Physica E 29, 551 (2005).

1281. Electronic structure and magnetic properties of small manganese oxide clusters

      M. J. Han, T. Ozaki, and J. Yu, J. Chem. Phys. 123, 34306 (2005).

1282. Electronic structure, magnetic interactions, and the role of ligands in Mn_n (n = 4,12) single-molecule magnets

      M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 70, 184421 (2004).

1283. Variationally optimized basis orbitals for biological molecules

      T. Ozaki and H. Kino, J. Chem. Phys. 121, 10879 (2004).

1284. Numerical atomic basis orbitals from H to Kr

      T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).

1285. Variationally optimized atomic orbitals for large-scale electronic structures

      T. Ozaki, Phys. Rev. B. 67, 155108 (2003).

1286. Convergent recursive O(N) method for ab initio tight-binding calculations

      T. Ozaki, Phys. Rev. B. 64, 195126 (2001).

1287. Efficient recursion method for inverting an overlap matrix

      T. Ozaki, Phys. Rev. B. 64, 195110 (2001).

1288. Block bond-order potential as a convergent moments-based method

      T. Ozaki, M. Aoki, and D.G. Pettifor, Phys. Rev. B. 61, 7972 (2000).

1289. Bond-order potential based on the Lanczos basis

      T. Ozaki, Phys. Rev. B. 59, 16061 (1999).