BIOVIA Materials Studio

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CASTEP Scientific References - 2016

  1. Deming Liu et al.,
    Three-dimensional controlled growth of monodisperse sub-50 nm heterogeneous nanocrystals,
    Nature Communications 7 (2016) 10254 ( abstract )
  2. Yu Wang, Feng Li, Yafei Li & Zhongfang Chen,
    Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson's ratio,
    Nature Communications 7 (2016) 11488 ( abstract )
  3. Jason Potticary et al.,
    An unforeseen polymorph of coronene by the application of magnetic fields during crystal growth,
    Nature Communications 7 (2016) 11555 ( abstract )
  4. Wei-Jin Li et al.,
    Integration of metal-organic frameworks into an electrochemical dielectric thin film for electronic applications,
    Nature Communications 7 (2016) 11830 ( abstract )
  5. Janne Kalikka et al.,
    Strain-engineered diffusive atomic switching in two-dimensional crystals,
    Nature Communications 7 (2016) 11983 ( abstract )
  6. Yonggang Wang et al.,
    Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets,
    Nature Communications 7 (2016) 12214 ( abstract )
  7. Viktor V. Struzhkin et al.,
    Synthesis of sodium polyhydrides at high pressures,
    Nature Communications 7 (2016) 12267 ( abstract )
  8. Laura Ascherl et al.,
    Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks,
    Nature Chemistry 8 (2016) 310-316 ( abstract )
  9. Agnes Dewaele et al.,
    Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure,
    Nature Chemistry 8 (2016) 784-790 ( abstract )
  10. Samantha K. Callear, Ian P. Silverwood, Arunabhiram Chutia, C. Richard A. Catlow, Stewart F. Parker,
    The reaction of formic acid with RaneyTM copper,
    Proceedings of the Royal Society A 472 (2016) 2016.026 ( abstract )
  11. Sujoy Karan et al.,
    Spin Manipulation by Creation of Single-Molecule Radical Cations,
    Physical Review Letters 116 (2016) 027201 ( abstract )
  12. Reinhard J. Maurer et al.,
    Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111),
    Physical Review Letters 116 (2016) 146101 ( abstract )
  13. Simon P. Rittmeyer et al.,
    Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs,
    Physical Review Letters 117 (2016) 196001 ( abstract )
  14. Min-Cherl Jung et al.,
    The presence of CH3NH2 neutral species in organometal halide perovskite films,
    Applied Physics Letters 108 (2016) 073901 ( abstract )
  15. Balati Kuerbanjiang et al.,
    The role of chemical structure on the magnetic and electronic properties of Co2FeAl0.5Si0.5/Si(111) interface,
    Applied Physics Letters 108 (2016) 172412 ( abstract )
  16. Yuzheng Guo and John Robertson,
    Band engineering in transition metal dichalcogenides: Stacked versus lateral heterostructures,
    Applied Physics Letters 108 (2016) 233104 ( abstract )
  17. Jinlong Zhu et al.,
    Enhanced ionic conductivity with Li7O2Br3 phase in Li3OBr anti-perovskite solid electrolyte,
    Applied Physics Letters 109 (2016) 101904 ( abstract )
  18. Naoki Miyazawa, Junya Ishimoto, Masataka Hakamada, and Mamoru Mabuchi,
    Mechanical characterization of nanoporous Au modified with self-assembled monolayers,
    Applied Physics Letters 109 (2016) 261905 ( abstract )
  19. Yonggang Wang et al.,
    Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2,
    Journal of Applied Physics 119 (2016) 025901 ( abstract )
  20. Hongfei Li, Yuzheng Guo, John Robertson and Y. Okuno,
    Ab-initio simulations of higher Miller index Si:SiO2 interfaces for fin field effect transistor and nanowire transistors,
    Journal of Applied Physics 119 (2016) 054103 ( abstract )
  21. Xingxing Jiang et al.,
    The mechanism of the area negative thermal expansion in KBe2BO3F2 family crystals: A first-principles study,
    Journal of Applied Physics 119 (2016) 055901 ( abstract )
  22. Chao Liu et al.,
    Novel high-pressure phases of AlP from first principles,
    Journal of Applied Physics 119 (2016) 185101 ( abstract )
  23. Shuang-Shuang Ding et al.,
    Dual role of monolayer MoS2 in enhanced photocatalytic performance of hybrid MoS2/SnO2 nanocomposite,
    Journal of Applied Physics 119 (2016) 205704 ( abstract )
  24. Ken Watanabe et al.,
    Isotope tracer investigation and ab-initio simulation of anisotropic hydrogen transport and possible multi-hydrogen centers in tin dioxide,
    Journal of Applied Physics 119 (2016) 225704 ( abstract )
  25. Shinta Watanabe et al.,
    Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations,
    Journal of Applied Physics 119 (2016) 235102 ( abstract )
  26. Haichang Lu, Yuzheng Guo and John Robertson,
    Chemical trends of Schottky barrier behavior on monolayer hexagonal B, Al, and Ga nitrides,
    Journal of Applied Physics 120 (2016) 065302 ( abstract )
  27. Hongfei Li, John Robertson, and Yasutoshi Okuno,
    Effect of metal oxide additions to quality on Ge/GeO2 interfaces,
    Journal of Applied Physics 120 (2016) 134101 ( abstract )
  28. X.-Y. Liu et al.,
    Molecular Dynamics Simulation of Thermal Transport in UO2 Containing Uranium, Oxygen, and Fission-product Defects,
    Physical Review Applied 6 (2016) 044015 ( abstract )
  29. Bartomeu Monserrat,
    Vibrational averages along thermal lines,
    Physical Review B 93 (2016) 014302 ( abstract )
  30. Bjorn Wehinger, Alexei Bosak, and Pawel T. Jochym,
    Soft phonon modes in rutile TiO2,
    Physical Review B 93 (2016) 014303 ( abstract )
  31. Yinwei Li et al.,
    Dissociation products and structures of solid H2S at strong compression,
    Physical Review B 93 (2016) 020103 ( abstract )
  32. David H. P. Turban, Gilberto Teobaldi, David D. O'Regan, and Nicholas D. M. Hine,
    Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT,
    Physical Review B 93 (2016) 165102 ( abstract )
  33. Benyuan Cheng et al.,
    Pressure-induced metallization and amorphization in VO2 (A) nanorods,
    Physical Review B 93 (2016) 184109 ( abstract )
  34. G. J. Verbiest, C. Stampfer, S. E. Huber, M. Andersen, and K. Reuter,
    Interplay between nanometer-scale strain variations and externally applied strain in graphene,
    Physical Review B 93 (2016) 195438 ( abstract )
  35. Shengli Zhang et al.,
    Semiconductor-topological insulator transition of two-dimensional SbAs induced by biaxial tensile strain,
    Physical Review B 93 (2016) 245303 ( abstract )
  36. Camelia V. Stan et al.,
    High-pressure polymorphism of PbF2 to 75 GPa,
    Physical Review B 94 (2016) 024104 ( abstract )
  37. T. M. Whitehead, M. H. Michael, and G. J. Conduit,
    Jastrow correlation factor for periodic systems,
    Physical Review B 94 (2016) 035157 ( abstract )
  38. A. V. Kolobov, P. Fons, and J. Tominaga,
    Electronic excitation-induced semiconductor-to-metal transition in monolayer MoTe2,
    Physical Review B 94 (2016) 094114 ( abstract )
  39. Bartomeu Monserrat, Richard J. Needs, Eugene Gregoryanz, and Chris J. Pickard,
    Hexagonal structure of phase III of solid hydrogen,
    Physical Review B 94 (2016) 134101 ( abstract )
  40. J. Ruiz-Fuertes et al.,
    High-pressure phase of LaPO4 studied by x-ray diffraction and second harmonic generation,
    Physical Review B 94 (2016) 134109 ( abstract )
  41. Jia-He Lin, Hong Zhang, Xin-Lu Cheng, and Yoshiyuki Miyamoto,
    Two-dimensional wide-band-gap nitride semiconductors: Single-layer 1T−XN2(X=S,Se, and Te),
    Physical Review B 94 (2016) 195404 ( abstract )
  42. Dae-Sung Park et al.,
    Surface passivation of semiconducting oxides by self-assembled nanoparticles,
    Scientific Reports 6 (2016) 18449 ( abstract )
  43. Y. C. Jiang, J. Gao & L. Wang,
    Raman fingerprint for semi-metal WTe2 evolving from bulk to monolayer,
    Scientific Reports 6 (2016) 19624 ( abstract )
  44. Huanqing Cheng et al.,
    Robustly photogenerating H2 in water using FeP/CdS catalyst under solar irradiation,
    Scientific Reports 6 (2016) 19846 ( abstract )
  45. Yu Shu et al.,
    Coexistence of multiple metastable polytypes in rhombohedral bismuth,
    Scientific Reports 6 (2016) 20337 ( abstract )
  46. Pei Wang et al.,
    Elastic, magnetic and electronic properties of iridium phosphide Ir2P,
    Scientific Reports 6 (2016) 21787 ( abstract )
  47. Chao-Ni He et al.,
    Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects,
    Scientific Reports 6 (2016) 22267 ( abstract )
  48. Yongtao Zou et al.,
    Discovery of Superconductivity in Hard Hexagonal ε-NbN,
    Scientific Reports 6 (2016) 22330 ( abstract )
  49. Hui Zhang et al.,
    On the small angle twist sub-grain boundaries in Ti3AlCr2,
    Scientific Reports 6 (2016) 23943 ( abstract )
  50. Yu-Jiao Wang, Kai-Ge Zhou, Geliang Yu, Xing Zhong & Hao-Li Zhang,
    Partial Oxidized Arsenene: Emerging Tunable Direct Bandgap Semiconductor,
    Scientific Reports 6 (2016) 24981 ( abstract )
  51. Pai Shan et al.,
    Crystal growth and optical characteristics of beryllium-free polyphosphate, KLa(PO3)4, a possible deep-ultraviolet nonlinear optical crystal,
    Scientific Reports 6 (2016) 25201 ( abstract )
  52. M. Gharsallah et al.,
    Giant Seebeck effect in Ge-doped SnSe,
    Scientific Reports 6 (2016) 26774 ( abstract )
  53. Ewelina Magos-Palasyuk, Karol J. Fijalkowski & Taras Palasyuk,
    Chemically driven negative linear compressibility in sodium amidoborane, Na(NH2BH3),
    Scientific Reports 6 (2016) 28745 ( abstract )
  54. Peng Zhang, Zhe Wang, Ying-Bo Lu & Zheng-Wen Ding,
    The normal modes of lattice vibrations of ice XI,
    Scientific Reports 6 (2016) 29273 ( abstract )
  55. Zong-Yan Zhao, Qing-Lu Liu & Wen-Wu Dai,
    Structural, Electronic, and Optical Properties of BiOX1-xYx (X, Y=F, Cl, Br, and I) Solid Solutions from DFT Calculations,
    Scientific Reports 6 (2016) 31449 ( abstract )
  56. Feng Liang et al.,
    Catalytic Effects of Cr on Nitridation of Silicon and Formation of One-dimensional Silicon Nitride Nanostructure,
    Scientific Reports 6 (2016) 31559 ( abstract )
  57. Yunkun Zhang et al.,
    Diverse ruthenium nitrides stabilized under pressure: a theoretical prediction,
    Scientific Reports 6 (2016) 33506 ( abstract )
  58. XiaoYu Chong, YeHua Jiang, Rong Zhou & Jing Feng,
    The effects of ordered carbon vacancies on stability and thermo-mechanical properties of V8C7 compared with VC,
    Scientific Reports 6 (2016) 34007 ( abstract )
  59. Yang Ze-Jin et al.,
    Magnetic moment collapse induced axial alternative compressibility of Cr2TiAlC2 at 420 GPa from first principle,
    Scientific Reports 6 (2016) 34092 ( abstract )
  60. Jizhou Jiang, Jing Zou, Andrew Thye Shen Wee & Wenjing Zhang,
    Use of Single-Layer g-C3N4/Ag Hybrids for Surface-Enhanced Raman Scattering (SERS),
    Scientific Reports 6 (2016) 34599 ( abstract )
  61. Qiang Bian, Zhihua Yang, Ying Wang, Chao Cao & Shilie Pan,
    Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications,
    Scientific Reports 6 (2016) 34839 ( abstract )
  62. Lei Zhang, Xiaogang Liu, Weifeng Rao & Jingfa Li,
    Multilayer Dye Aggregation at Dye/TiO2 Interface via π...π Stacking and Hydrogen Bond and Its Impact on Solar Cell Performance: A DFT Analysis,
    Scientific Reports 6 (2016) 35893 ( abstract )
  63. Zlatko Nedelkoski et al.,
    Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111),
    Scientific Reports 6 (2016) 37282 ( abstract )
  64. Xiaoming Yu & John Robertson,
    Atomic Layering, Intermixing and Switching Mechanism in Ge-Sb-Te based Chalcogenide Superlattices,
    Scientific Reports 6 (2016) 37325 ( abstract )
  65. Chao Li et al.,
    Atomic Resolution Interfacial Structure of Lead-free Ferroelectric K0.5Na0.5NbO3 Thin films Deposited on SrTiO3,
    Scientific Reports 6 (2016) 37788 ( abstract )
  66. Xiaohong Li, Hongling Cui & Ruizhou Zhang,
    First-principles study of the electronic and optical properties of a new metallic MoAlB,
    Scientific Reports 6 (2016) 39790 ( abstract )
  67. Meng Hu, Mengdong Ma, Zhisheng Zhao, Dongli Yu and Julong He,
    Superhard sp2-sp3 hybrid carbon allotropes with tunable electronic properties,
    AIP Advances 6 (2016) 055020 ( abstract )
  68. M. Tamer,
    Investigation of structural, electronic, elastic and optical properties of Cd1-x-yZnxHgyTe alloys,
    AIP Advances 6 (2016) 065115 ( abstract )
  69. H. Li, R. Gillen, and J. Robertson,
    The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem,
    AIP Advances 6 (2016) 065309 ( abstract )
  70. Chi Pui Tang, Kuan Vai Tam, Shi Jie Xiong, Jie Cao and Xiaoping Zhang,
    The structure and electronic properties of hexagonal Fe2Si,
    AIP Advances 6 (2016) 065317 ( abstract )
  71. Qingyang Fan, Changchun Chai, Qun Wei, Peikun Zhou and Yintang Yang,
    Elastic anisotropy and electronic properties of Si3N4 under pressures,
    AIP Advances 6 (2016) 085207 ( abstract )
  72. Jiangtao Du et al.,
    First-principles study on the half-metallic properties of the d0 quaternary Heusler compounds: KCaCBr and KCaCI,
    AIP Advances 6 (2016) 105308 ( abstract )
  73. Yuandi Zhang and Jing Feng,
    CH3NH3Cd0.875Pb0.125I3 perovskite as potential photovoltaic materials,
    AIP Advances 6 (2016) 115208 ( abstract )
  74. Richard J. Needs and Chris J. Pickard,
    Perspective: Role of structure prediction in materials discovery and design,
    APL Materials 4 (2016) 053210 ( abstract )
  75. A. Ghasemi et al.,
    Experimental and density functional study of Mn doped Bi2Te3 topological insulator,
    APL Materials 4 (2016) 126103 ( abstract )
  76. Shinya Furukawa, Katsuya Takahashi and Takayuki Komatsu,
    Well-structured bimetallic surface capable of molecular recognition for chemoselective nitroarene hydrogenation,
    Chemical Science 7 (2016) 4476-4484 ( abstract )
  77. Jakub Staszak-Jirkovsky, Elisabet Ahlberg, Itai Panas and David J. Schiffrin,
    The bifurcation point of the oxygen reduction reaction on Au-Pd nanoalloys,
    Faraday Discussions 188 (2016) 257-278 ( abstract )
  78. P. Bhowmick et al.,
    Amorphous carbon nanotubes as potent sorbents for removal of a phenolic derivative compound and arsenic: theoretical support of experimental findings,
    RSC Advances 6 (2016) 8913-8922 ( abstract )
  79. Haiming Sun et al.,
    Nanostructured CoxNi1-x bimetallic alloys for high efficient and ultrafast adsorption: experiments and first-principles calculations,
    RSC Advances 6 (2016) 9209-9220 ( abstract )
  80. Jia Wang et al.,
    Pressure induced semiconductor-metal phase transition in GaAs: experimental and theoretical approaches,
    RSC Advances 6 (2016) 10144-10149 ( abstract )
  81. Long-Juan Kong, Guang-Hua Liu and Yu-Jun Zhang,
    Tuning the electronic and optical properties of phosphorene by transition-metal and nonmetallic atom co-doping,
    RSC Advances 6 (2016) 10919-10929 ( abstract )
  82. M. Guc et al.,
    Optical phonons in the kesterite Cu2ZnGeS4 semiconductor: polarized Raman spectroscopy and first-principle calculations,
    RSC Advances 6 (2016) 13278-13285 ( abstract )
  83. Meiqiu Xie, Shengli Zhang, Bo Cai, Yousheng Zou and Haibo Zeng,
    N- and p-type doping of antimonene,
    RSC Advances 6 (2016) 14620-14625 ( abstract )
  84. Xin Li et al.,
    The stability of B6 octahedron in BaB6 under high pressure,
    RSC Advances 6 (2016) 18077-18081 ( abstract )
  85. M. J. Xing, B. H. Li, Z. T. Yu and Q. Chen,
    Monoclinic C2/m-20 carbon: a novel superhard sp3 carbon allotrope,
    RSC Advances 6 (2016) 32740-32745 ( abstract )
  86. Dianwei Hou, Bing-Hua Lei, Shilie Pan, Bingbing Zhang and Zhihua Yang,
    Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials,
    RSC Advances 6 (2016) 39534-39540 ( abstract )
  87. Ary R. Ferreira, Karsten Reuter and Christoph Scheurer,
    DFT simulations of 7Li solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3,
    RSC Advances 6 (2016) 41015-41024 ( abstract )
  88. Y. F. Li, B. Xiao, L. Sun, Y. M. Gao and Y. H. Cheng,
    Phonon optics, thermal expansion tensor, thermodynamic and chemical bonding properties of Al4SiC4 and Al4Si2C5: a first-principles study,
    RSC Advances 6 (2016) 43191-43204 ( abstract )
  89. Feng Jiang et al.,
    Room temperature ferromagnetic properties of dysprosium-doped tris(8-hydroxyquinoline) aluminum: experimental and theoretical investigation,
    RSC Advances 6 (2016) 43780-43785 ( abstract )
  90. TianWei He, YeHua Jiang, Rong Zhou and Jing Feng,
    Point defect interactions in iron lattice: a first-principles study,
    RSC Advances 6 (2016) 45250-45258 ( abstract )
  91. Jizhou Jiang,
    Improving the surface-enhanced Raman scattering activity of carbon nitride by two-step calcining,
    RSC Advances 6 (2016) 47368-47372 ( abstract )
  92. Qiong Wu, Chuanlong Li, Linghua Tan, Zusheng Hang and Weihua Zhu,
    Comparative DFT and DFT-D studies on structural, electronic, vibrational and absorption properties of crystalline ammonium perchlorate,
    RSC Advances 6 (2016) 48489-48497 ( abstract )
  93. Nataliya N. Karaushet al.,
    Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues,
    RSC Advances 6 (2016) 49505-49516 ( abstract )
  94. Xin Ge, Jiongbin Pan, Xinzhi Chen, Chao Qian and Shaodong Zhou,
    Mechanism aspects of the hydrogenation of acrylonitrile on Ni and Pd surfaces,
    RSC Advances 6 (2016) 53188-53194 ( abstract )
  95. Lina Bai, Haitao Yin and Xitian Zhang,
    Energy storage performance of Vn+1Cn monolayer as electrode material studied by first-principles calculations,
    RSC Advances 6 (2016) 54999-55006 ( abstract )
  96. Xiaotian Wang et al.,
    Origin of the half-metallic band-gap in newly designed quaternary Heusler compounds ZrVTiZ (Z = Al, Ga),
    RSC Advances 6 (2016) 57041-57047 ( abstract )
  97. Shutong Yang et al.,
    Stability and migration of transmutation atoms (H/He) in Ti3AlC2: first principles calculations,
    RSC Advances 6 (2016) 59875-59881 ( abstract )
  98. Ehsan Zahedi, Mirabbos Hojamberdiev and Maged F. Bekheet,
    Effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba5M4O15 (M = Ta, Nb): a DFT study using HSE06,
    RSC Advances 6 (2016) 61150-61161 ( abstract )
  99. Hongtao Gao et al.,
    Photoactivity and electronic properties of graphene-like materials and TiO2 composites using first-principles calculations,
    RSC Advances 6 (2016) 65315-65321 ( abstract )
  100. Aleksandra Pajzderska et al.,
    On the molecular dynamics in long-acting calcium channel blocker lacidipine: solid-state NMR, neutron scattering and periodic DFT study,
    RSC Advances 6 (2016) 66617-66629 ( abstract )
  101. M. Ya. Valakh et al.,
    Optical properties of quaternary kesterite-type Cu2Zn(Sn1-xGex)S4 crystalline alloys: Raman scattering, photoluminescence and first-principle calculations,
    RSC Advances 6 (2016) 67756-67763 ( abstract )
  102. Giuseppe F. Brunello et al.,
    Interactions of Pt nanoparticles with molecular components in polymer electrolyte membrane fuel cells: multi-scale modeling approach,
    RSC Advances 6 (2016) 69670-69676 ( abstract )
  103. Qiang Li et al.,
    Impact of surface arrangement and composition on ethylene adsorption over Pd-Ag surface alloys: a computational study,
    RSC Advances 6 (2016) 70932-70942 ( abstract )
  104. Yuping Duan, Jin Liu, Yahong Zhang and Tongmin Wang,
    First-principles calculations of graphene-based polyaniline nano-hybrids for insight of electromagnetic properties and electronic structures,
    RSC Advances 6 (2016) 73915-73923 ( abstract )
  105. Chunyang Zhao, Xueye Wang and Jiayun Peng,
    Pressure effect on the structural, electronic, and elastic properties and Debye temperature of Rh3Nb: first-principles calculations,
    RSC Advances 6 (2016) 78028-78035 ( abstract )
  106. Changbo Chen et al.,
    Pressure-induced formation of hydrogen bonds in KNH2 studied by first principles,
    RSC Advances 6 (2016) 78678-78683 ( abstract )
  107. Kaining Ding et al.,
    Electronic properties of red and black phosphorous and their potential application as photocatalysts,
    RSC Advances 6 (2016) 80872-80884 ( abstract )
  108. Xiaofang Lai et al.,
    Ammonia and iron cointercalated iron sulfide (NH3)Fe0.25Fe2S2: hydrothermal synthesis, crystal structure, weak ferromagnetism and crossover from a negative to positive magnetoresistance,
    RSC Advances 6 (2016) 81886-81893 ( abstract )
  109. Xiaobo Li et al.,
    Hybridization of inorganic CoB noncrystal with graphene and its Kubas-enhanced hydrogen adsorption at room temperature,
    RSC Advances 6 (2016) 93238-93244 ( abstract )
  110. E. Narsimha Rao, G. Vaitheeswaran, A. H. Reshak and S. Auluck,
    Effect of lead and caesium on the mechanical, vibrational and thermodynamic properties of hexagonal fluorocarbonates: a comparative first principles study,
    RSC Advances 6 (2016) 99885-99897 ( abstract )
  111. Xuefei Wang, Fangfang Zhang, Bing-Hua Lei, Zhihua Yang and Shilie Pan,
    Nonlinear optical response mechanism of noncentrosymmetric lead borate Pb6[B4O7(OH)2]3 with three crystallographically independent [B4O7(OH)2]4− chains,
    RSC Advances 6 (2016) 100849-100856 ( abstract )
  112. S. Zhao, J. H. Li and B. X. Liu,
    The optimized composition of Mg–Al–Cu metallic glass investigated by thermodynamic calculations and an atomistic approach,
    RSC Advances 6 (2016) 102329-102335 ( abstract )
  113. Akihiro Udagawa et al.,
    Crystal-to-crystal photo-reversible polymerization mechanism of bis-thymine derivative,
    RSC Advances 6 (2016) 107317-107322 ( abstract )
  114. Mingjun Xia et al.,
    Chemical engineering of mixed halide hexaborates as nonlinear optical materials,
    RSC Advances 6 (2016) 107810-107815 ( abstract )
  115. Sanjun Wang, Xiaobo Shi and Jinming Li,
    Ferromagnetism properties of Er-doped ZnO: a GGA + U study,
    RSC Advances 6 (2016) 107865-107870 ( abstract )
  116. Ruikang Guo et al.,
    First-principles study on quaternary Heusler compounds ZrFeVZ (Z = Al, Ga, In) with large spin-flip gap,
    RSC Advances 6 (2016) 109394-109400 ( abstract )
  117. K. Ordon, A. Kassiba and M. Makowska-Janusik,
    Electronic, optical and vibrational features of BiVO4 nanostructures investigated by first-principles calculations,
    RSC Advances 6 (2016) 110695-110705 ( abstract )
  118. Yanfang Zhao, Zhixiang Liu, Haiying Yang, Tianbo Li and Ping Yang,
    Approach using the electrical structure and optical properties of aluminium-doped zinc oxide for solar cells,
    RSC Advances 6 (2016) 110943-110950 ( abstract )
  119. ElSayed M. Shalaby, Adel S. Girgis, Hanaa Farag, Ahmed F. Mabied and Andrew N. Fitch,
    Synthesis, X-ray powder diffraction and DFT calculations of vasorelaxant active 3-(arylmethylidene)pyrrolidine-2,5-diones,
    RSC Advances 6 (2016) 112950-112959 ( abstract )
  120. Zhuo Xu, Yangping Li and Zhengtang Liu,
    First-principles calculations of structural, electronic, and thermodynamic properties of monolayer Si1−xGexC sheet,
    RSC Advances 6 (2016) 113903-113910 ( abstract )
  121. S. Lu et al.,
    The effects of nonmetal dopants on the electronic, optical, and catalytic performances of monolayer WSe2 by a first-principles study,
    RSC Advances 6 (2016) 114109-114122 ( abstract )
  122. Jian Sun, Manoharan Muruganathan and Hiroshi Mizuta,
    Room temperature detection of individual molecular physisorption using suspended bilayer graphene,
    Science Advances 2 (2016) e1501518 ( abstract )
  123. I.G. Batyrev and R.C. Sausa,
    Calculations and Experimental Studies of TAGzT under High Pressure,
    MRS Advances 1 (2016) 1227-1232 ( abstract )
  124. Hironori Fujito et al.,
    Layered Perovskite Oxychloride Bi4NbO8Cl: A Stable Visible Light Responsive Photocatalyst for Water Splitting,
    J. Am. Chem. Soc. 138 (2016) 2082-2085 ( abstract )
  125. Weikang Wu et al.,
    Liquid-Liquid Phase Transition in Nanoconfined Silicon Carbide,
    J. Am. Chem. Soc. 138 (2016) 2815-2822 ( abstract )
  126. Sangen Zhao et al.,
    Designing a Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material without a Structural Instability Problem,
    J. Am. Chem. Soc. 138 (2016) 2961-2964 ( abstract )
  127. Xiaobin Fan et al.,
    Controlled Exfoliation of MoS2 Crystals into Trilayer Nanosheets,
    J. Am. Chem. Soc. 138 (2016) 5143-5149 ( abstract )
  128. Maxence Valla et al.,
    Role of Tricoordinate Al Sites in CH3ReO3/Al2O3 Olefin Metathesis Catalysts,
    J. Am. Chem. Soc. 138 (2016) 6774-6785 ( abstract )
  129. Guangmao Li, Kui Wu, Qiong Liu, Zhihua Yang, and Shilie Pan,
    Na2ZnGe2S6: A New Infrared Nonlinear Optical Material with Good Balance between Large Second-Harmonic Generation Response and High Laser Damage Threshold,
    J. Am. Chem. Soc. 138 (2016) 7422-7428 ( abstract )
  130. Lin Li et al.,
    A New Deep-Ultraviolet Transparent Orthophosphate LiCs2PO4 with Large Second Harmonic Generation Response,
    J. Am. Chem. Soc. 138 (2016) 9101-9104 ( abstract )
  131. Mathew Savage et al.,
    Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal-Organic Framework,
    J. Am. Chem. Soc. 138 (2016) 9119-9127 ( abstract )
  132. Virginia Diez-Gomez, Kamel Arbi, and Jesus Sanz,
    Modeling Ti/Ge Distribution in LiTi2-xGex(PO4)3 NASICON Series by 31P MAS NMR and First-Principles DFT Calculations,
    J. Am. Chem. Soc. 138 (2016) 9479-9486 ( abstract )
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    Nano Energy 19 (2016) 437-445 ( abstract )
  375. Li An et al.,
    Catalytic performance and mechanism of N-CoTi@CoTiO3 catalysts for oxygen reduction reaction,
    Nano Energy 20 (2016) 134-143 ( abstract )
  376. Meiqiu Xie et al.,
    A promising two-dimensional solar cell donor: Black arsenic–phosphorus monolayer with 1.54 eV direct bandgap and mobility exceeding 14,000 cm2 V−1 s−1,
    Nano Energy 28 (2016) 433-439 ( abstract )
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    Perovskite-based nanocubes with simultaneously improved visible-light absorption and charge separation enabling efficient photocatalytic CO2 reduction,
    Nano Energy 30 (2016) 59-68 ( abstract )
  378. Ibrahim Dauda Muhammad, Mokhtar Awang,
    Modeling the Bending Behavior of Single-Walled Cubic Zirconia Nanotubes,
    Journal of Nano Research 38 (2016) 88-95 ( abstract )
  379. Fei Wang, Bin Yang, Xiumin Chen, Wenhui Ma, Baoqiang Xu,
    Color-tunable and upconversion luminescence of Gd2O2S:Er,Tb phosphor,
    Materials Chemistry and Physics 169 (2016) 113-119 ( abstract )
  380. Marcin Mazdziarz, Tomasz Moscicki,
    Structural, mechanical and optical properties of potentially superhard WBx polymorphs from first principles calculations,
    Materials Chemistry and Physics 179 (2016) 92-102 ( abstract )
  381. Qi-Jun Liu, Han Qin, Zhen Jiao, Fu-Sheng Liu, Zheng-Tang Liu,
    First-principles calculations of structural, elastic, and electronic properties of trigonal ZnSnO3 under pressure,
    Materials Chemistry and Physics 180 (2016) 75-81 ( abstract )
  382. Yonghong Hu, Haibo Zeng, Jifu Du, Ziyu Hu, Shengli Zhang,
    The structural, electrical and optical properties of Mg-doped ZnO with different interstitial Mg concentration,
    Materials Chemistry and Physics 182 (2016) 15-21 ( abstract )
  383. Jiangni Yun, Yanni Zhang, Manzhang Xu, Keyun Wang, Zhiyong Zhang,
    Effect of single vacancy on the structural, electronic structure and magnetic properties of monolayer graphyne by first-principles,
    Materials Chemistry and Physics 182 (2016) 439-444 ( abstract )
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    Comparison of HfCl4, HfI4, TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO2 films deposited by ALD: A DFT study,
    Chemical Physics 472 (2016) 81-88 ( abstract )
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    Electronic and optical properties study on Fesingle bondB co-doped anatase TiO2,
    Chemical Physics 477 (2016) 52-60 ( abstract )
  386. Shun Chen, Zhiping Xu and Jichen Li,
    The observation of oxygen-oxygen interactions in ice,
    New Journal of Physics 18 (2016) 023052 ( abstract )
  387. Miriding Mutailipu, Dianwei Hou, Min Zhang, Zhihua Yang and Shilie Pan,
    Manipulation of birefringence via substitution of Sr2+ by Pb2+ based on the structure model of LiSr1−xPbxBO3 (0 ≤ x ≤ 0.5),
    New Journal of Chemistry 40 (2016) 6120-6126 ( abstract )
  388. Yang Chi, Sheng-Ping Guo, Hong-Jian Kong and Huai-Guo Xue,
    Crystal and electronic structures, and optical and magnetic properties of novel rare-earth sulfide borates RE3S3BO3 (RE = Sm, Gd),
    New Journal of Chemistry 40 (2016) 6720-6727 ( abstract )
  389. Dongdong Xu et al.,
    Hydrogen bond-assisted crystallization: structure, growth and characterization of a new mixed-anion transition metal fluoride Na3NH4(TiF6)(SO4).H2O,
    New Journal of Chemistry 40 (2016) 7407-7413 ( abstract )
  390. Sheng-Ping Guo, Yang Chi, Jian-Ping Zou and Huai-Guo Xue,
    Crystal and electronic structures, and photoluminescence and photocatalytic properties of α-EuZrS3,
    New Journal of Chemistry 40 (2016) 10219-10226 ( abstract )
  391. Hao Yang et al.,
    Insights into understanding water mediated proton conductivity in an intercalated hybrid solid of kaolinite at ambient temperature,
    New Journal of Chemistry 40 (2016) 10233-10239 ( abstract )
  392. R. Escamilla et al.,
    XPS study of the electronic density of states in the superconducting Mo2B and Mo2BC compounds,
    Journal of Materials Science 51 (2016) 6411-6418 ( abstract )
  393. S. Zhao, J. H. Li, Q. Wang, B. X. Liu,
    Formation of Al-Ca-Cu metallic glasses investigated by atomistic approach,
    Journal of Materials Science 51 (2016) 6600-6606 ( abstract )
  394. Yun Yuan et al.,
    Structural stability, band structure and optical properties of different BiVO4 phases under pressure,
    Journal of Materials Science 51 (2016) 6662-6673 ( abstract )
  395. Li-Jun Zheng, Bo-Ping Zhang, Cheng-Gong Han, Jun Pei, Ning Chen,
    Mechanical alloying-spark plasma sintering synthesis and thermoelectric properties of n-type NiSe2+x semiconductors: analysis of intrinsic defects and phase structures,
    Journal of Materials Science: Materials in Electronics 27 (2016) 8363-8369 ( abstract )
  396. M. A. Hadi, R. V. Vovk, A. Chroneos,
    Physical properties of the recently discovered Zr2(Al1−xBix)C MAX phases,
    Journal of Materials Science: Materials in Electronics 27 (2016) 11925-11933 ( abstract )
  397. Yong Cao, Peixian Zhu, Jingchuan Zhu, Yong Liu,
    First-principles study of NiAl alloyed with Co,
    Computational Materials Science 111 (2016) 34-40 ( abstract )
  398. Wen-Liu Zhou, Tie Liu, Mao-Chao Li, Ting Zhao, Yong-Hua Duan,
    Adsorption of bromine on Mg(0 0 0 1) surface from first-principles calculations,
    Computational Materials Science 111 (2016) 47-53 ( abstract )
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    Interfacial stability, electronic structure and bond characteristics of Pt3Zr(1 1 1)/Pt(1 1 1) interfaces: A first-principles study,
    Computational Materials Science 111 (2016) 74-78 ( abstract )
  400. B. Andriyevsky et al.,
    Electronic band structure and related properties of Rb2ZnCl4 crystals at different hydrostatic pressures,
    Computational Materials Science 111 (2016) 257-262 ( abstract )
  401. Long-Juan Kong, Guang-Hua Liu, Ling Qiang,
    Electronic and optical properties of O-doped monolayer MoS2,
    Computational Materials Science 111 (2016) 416-423 ( abstract )
  402. Yiquan Dai et al.,
    A first-principles study of the mechanical properties of AlN with Raman verification,
    Computational Materials Science 112 (2016) 342-346 ( abstract )
  403. Lizhao Liu et al.,
    Tailoring physical properties of graphene: Effects of hydrogenation, oxidation, and grain boundaries by atomistic simulation,
    Computational Materials Science 112 (2016) 527-546 ( abstract )
  404. Zhaobo Zhou, Xiaolong Zhou, Kunhua Zhang,
    Phase stability, electronic structure and mechanical properties of IrBx (x = 0.9, 1.1): First-principles calculations,
    Computational Materials Science 113 (2016) 98-103 ( abstract )
  405. M. Roknuzzaman et al.,
    Physical properties of predicted Ti2CdN versus existing Ti2CdC MAX phase: An ab initio study,
    Computational Materials Science 113 (2016) 148-153 ( abstract )
  406. Yuping Li et al.,
    Effects of alloying on the behavior of B and S at Σ5 (2 1 0) grain boundary in γ-Fe,
    Computational Materials Science 115 (2016) 170-176 ( abstract )
  407. Shuai Liu, Yongzhong Zhan, Junyan Wu, Xiaoxian Chen, Haimei Ye,
    Site preference of the alloying additions on mechanical and electronic properties of B2 ZrRu-based compounds,
    Computational Materials Science 117 (2016) 1-6 ( abstract )
  408. Haitao Li, Tianhe Kang, Bin Zhang, Jianjun Zhang, Jun Ren,
    Influence of interlayer cations on structural properties of montmorillonites: A dispersion-corrected density functional theory study,
    Computational Materials Science 117 (2016) 33-39 ( abstract )
  409. Fu-Zhi Dai, Yanchun Zhou,
    Effects of transition metal (TM = Zr, Hf, Nb, Ta, Mo, W) elements on the shear properties of TMB2s: A first-principles investigation,
    Computational Materials Science 117 (2016) 266-269 ( abstract )
  410. M.A. Hadi et al.,
    New ternary nanolaminated carbide Mo2Ga2C: A first-principles comparison with the MAX phase counterpart Mo2GaC,
    Computational Materials Science 117 (2016) 422-427 ( abstract )
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    Novel high-pressure phases of AlN: A first-principles study,
    Computational Materials Science 117 (2016) 496-501 ( abstract )
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    Potential multiferroic materials of Fe-substituted BiCoO3: An ab initio study,
    Computational Materials Science 119 (2016) 33-40 ( abstract )
  413. F.W. Badrudin, M.F.M. Taib, O.H. Hassan, M.Z.A. Yahya,
    Effect of lithium intercalation on the structural and electronic properties of layered LiFeSO4OH and layered FeSO4OH using first-principle calculations,
    Computational Materials Science 119 (2016) 144-151 ( abstract )
  414. Zhen-Long Lv, Hong-Ling Cui, Hui Wang, Guang-Fu Ji,
    First principles study on the electronic, elastic and vibrational properties of marcasite-type OsP2,
    Computational Materials Science 121 (2016) 54-60 ( abstract )
  415. Zhaolong Wu et al.,
    First-principles study of monolayer MoS2 with deficient and excessive Mon and Sn (n = -3 → 3) clusters on 5 x 5 supercells,
    Computational Materials Science 121 (2016) 124-130 ( abstract )
  416. Tria Laksana Achmad, Wenxiang Fu, Hao Chen, Chi Zhang, Zhi-Gang Yang,
    First-principles calculations of generalized-stacking-fault-energy of Co-based alloys,
    Computational Materials Science 121 (2016) 86-96 ( abstract )
  417. Wen-Peng Wang, Fu-Sheng Liu, Qi-Jun Liu, Yi-Gao Wang, Zheng-Tang Liu,
    Density functional theory calculations of the nitrogen-rich energetic compound 3,4-diamino-1,2,4-triazolium 1-aminotetrazol-5-oneate,
    Computational Materials Science 121 (2016) 225-231 ( abstract )
  418. B. Camino, T.C.Q. Noakes, M. Surman, E.A. Seddon, N.M. Harrison,
    Photoemission simulation for photocathode design: theory and application to copper and silver surfaces,
    Computational Materials Science 122 (2016) 331-340 ( abstract )
  419. Tao Yu et al.,
    The outlook for platonic and cubic gauche nitrogens,
    Computational Materials Science 123 (2016) 31-39 ( abstract )
  420. Y.D. Zhu, M.F. Yan, Y.X. Zhang, C.S. Zhang,
    First-principles investigation of structural, mechanical and electronic properties for Cu-Ti intermetallics,
    Computational Materials Science 123 (2016) 70-78 ( abstract )
  421. Jiangni Yun, Yanni Zhang, Keyun Wang, Zhiyong Zhang,
    Electronic structure and optical properties of graphyne-like BN nanotubes,
    Computational Materials Science 123 (2016) 79-84 ( abstract )
  422. T.M. Oliveirae A.F. Lima, M.G. Brik, S.O. Souza, M.V. Lalic,
    Electronic structure and optical properties of magnesium tetraborate: An ab initio study,
    Computational Materials Science 124 (2016) 1-7 ( abstract )
  423. C. Tayran, S. Aydin, M. Cakmak, S. Ellialtioglu,
    Alkali and Alkaline earth metal doped aluminum tetraborides containing intrinsic planar boron sheet: XAlB4 (X = Li, Mg, Ca, and Na),
    Computational Materials Science 124 (2016) 130-141 ( abstract )
  424. Huijun Zhang, Jiadong Ren, Lailei Wu, Jingwu Zhang,
    Predicted semiconductor to metal transition from LiBSi2 to RbBSi2 by first-principles calculations,
    Computational Materials Science 124 (2016) 267-272 ( abstract )
  425. Y.F. Li, B. Xiao, Y.M. Gao, Y.H. Cheng,
    Theoretical study of anisotropic structural, electronic, mechanical and thermodynamic properties of rare-earth (R = Y, La) oxysulfides,
    Computational Materials Science 125 (2016) 154-167 ( abstract )
  426. Tingting Guo, Tingting Tan and Zhengtang Liu,
    Resistive switching behavior of HfO2 film with different Ti doping concentrations,
    Journal of Physics D: Applied Physics 49 (2016) 045103 ( abstract )
  427. Z Zhang, H Li and L P Shi,
    Correlation and ordering of defects in the formation of conducting nanofilaments,
    Journal of Physics D: Applied Physics 49 (2016) 125303 ( abstract )
  428. Jinyu Hu et al.,
    Strain engineering of nonlinear boron phosphate for phase matching in the ultraviolet region: a first-principles study,
    Journal of Physics D: Applied Physics 49 (2016) 185103 ( abstract )
  429. San-Dong Guo and Jian-Li Wang,
    Interesting pressure dependence of power factor in BiTeI,
    Journal of Physics D: Applied Physics 49 (2016) 215107 ( abstract )
  430. S. R. Kane, Shailendra Kumar, Haranath Ghosh, Ajit Kumar Singh, M. K. Tiwari,
    Study of XANES near Ta-L edges in LiTaO3 through thermal wave, fluorescence and first principles,
    Applied Physics A 122 (2016) 11 ( abstract )
  431. Jie Luo, Yow-Jon Lin,
    Point defect-induced magnetic properties in CuAlO2 films without magnetic impurities,
    Applied Physics A 122 (2016) 163 ( abstract )
  432. Li-mei Rong et al.,
    Impact of defects on local optical dielectric properties of Si/SiO2 interfaces by layered capacitor modeling,
    Applied Physics A 122 (2016) 283 ( abstract )
  433. Mehmet Aci, Mutlu Avci,
    Artificial neural network approach for atomic coordinate prediction of carbon nanotubes,
    Applied Physics A 122 (2016) 631 ( abstract )
  434. Tamer S. El-ShazlyWalid M. I. HassanSayed S. Abdel RehimNageh K. Allam,
    DFT insights into the electronic and optical properties of fluorine-doped monoclinic niobium pentoxide (B-Nb2O5:F),
    Applied Physics A 122 (2016) 859 ( abstract )
  435. Ning Li, Jie Su, Zhuo Xu, Da-Peng Li, Zheng-Tang Liu,
    Theoretical and experimental investigation on structural and electronic properties of Al/O/Al, O-doped WS2,
    Journal of Physics and Chemistry of Solids 89 (2016) 84-88 ( abstract )
  436. B. Szpunar, J.A. Szpunar, Ki-Seob Sim,
    Theoretical investigation of structural and thermo-mechanical properties of thoria,
    Journal of Physics and Chemistry of Solids 90 (2016) 114-120 ( abstract )
  437. Mengjiang Xing, Binhua Li, Zhengtao Yu, Qi Chen,
    Structural, elastic and thermodynamic properties of the tetragonal structure of germanium carbonitride,
    Journal of Physics and Chemistry of Solids 91 (2016) 106-113 ( abstract )
  438. Ruike Yang, Chuanshuai Zhu, Qun Wei, Zheng Du,
    Investigations on structural, elastic, thermodynamic and electronic properties of TiN, Ti2N and Ti3N2 under high pressure by first-principles,
    Journal of Physics and Chemistry of Solids 98 (2016) 10-19 ( abstract )
  439. Zuowei Hu, Yun Li, Chuanyu Zhang, Bingyun Ao,
    Structural, electronic, optical and bonding properties of strontianite, SrCO3: First-principles calculations,
    Journal of Physics and Chemistry of Solids 98 (2016) 65-70 ( abstract )
  440. Takuma Nakano, Ryosuke Ito, Sumio Kogoshi, Noboru Katayama,
    Optimal levels of oxygen deficiency in the visible light photocatalyst TiO2−x and long-term stability of catalytic performance,
    Journal of Physics and Chemistry of Solids 98 (2016) 136-142 ( abstract )
  441. Wenchao Yang, Mingjun Pang, Yong Tan, Yongzhong Zhan,
    A comparative first-principles study on electronic structures and mechanical properties of ternary intermetallic compounds Al8Cr4Y and Al8Cu4Y: Pressure and tension effects,
    Journal of Physics and Chemistry of Solids 98 (2016) 298-308 ( abstract )
  442. X.J. Zhang et al.,
    Theoretical and experimental study of the phase formation for Ti2YAl and Ti2Y'Ga (Y = Co, Fe; Y' = Cr, Fe),
    Intermetallics 73 (2016) 26-30 ( abstract )
  443. Yang Song, Karin Larsson,
    A theoretical study of dye molecules adsorbed onto diamond (111) surfaces,
    physica status solidi (a) 213 (2016) 2105-2111 ( abstract )
  444. Yaoyu Xuan et al.,
    High near infrared absorption of hyper-doped silicon induced by co-doping of sulfur and nitrogen,
    physica status solidi (a) 213 (2016) 2855-2860 ( abstract )
  445. Alexander P. Litvinchuk,
    Optical properties and lattice dynamics of Cu2ZnGeSe4 quaternary semiconductor: A density-functional study,
    physica status solidi (b) 253 (2016) 323-328 ( abstract )
  446. Bing Dong et al.,
    Structure, mechanical, electronic, and thermodynamic properties of marcasite-structure TMN2 (TM = Ru, Rh, Os, and Ir) under high pressure: A first-principles study,
    physica status solidi (b) 253 (2016) 527-537 ( abstract )
  447. Dawn L. Geatches, Sebastian Metz, David N. Mueller, Jennifer Wilcox,
    An ab initio characterization of the electronic structure of LaCoxFe1–xO3 for x≤0.5,
    physica status solidi (b) 253 (2016) 1673-1687 ( abstract )
  448. Yi-Lin Lu, Shengjie Dong, Baozeng Zhou, Hui Zhao, Ping Wu,
    First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)1/(SiC)1 and (KC)1/(SiC)1 in wurtzite structure,
    physica status solidi (b) 253 (2016) 1734-1742 ( abstract )
  449. Zhen-Long Lv, Hong-Ling Cui, Hui Wang, Xiao-Hong Li, Guang-Fu Ji,
    Electronic and elastic properties of BaLiF3 with pressure effects: First-principles study,
    physica status solidi (b) 253 (2016) 1788-1794 ( abstract )
  450. Alexander P. Litvinchuk,
    Crystal structure and vibrational properties of Cu2ZnSiSe4 quaternary semiconductor,
    physica status solidi (b) 253 (2016) 1808-1815 ( abstract )
  451. M. A. Hadi et al.,
    First-principles prediction of mechanical and bonding characteristics of new T2 superconductor Ta5GeB2,
    physica status solidi (b) 253 (2016) 2020-2026 ( abstract )
  452. Xianghong Yan, Yaning Lin, Linling Li, Fuhua Sun,
    Temperature-dependent elastic and thermodynamic properties of Fe3Ga (DO3, L12, and DO19) alloys from first-principles calculations,
    physica status solidi (b) 253 (2016) 2236-2244 ( abstract )
  453. Sezgin Aydin, Aynur Tatar, Yasemin Oztekin Ciftci,
    Some new members of MAX family including light-elements: Nanolayered Hf2XY (X= Al, Si, P and Y=B, C, N),
    Solid State Sciences 53 (2016) 44-55 ( abstract )
  454. Z.Q. Lv et al.,
    Structural, electronic and elastic properties of the Laves phases WFe2, MoFe2, WCr2 and MoCr2 from first-principles,
    Solid State Sciences 56 (2016) 16-22 ( abstract )
  455. Rabia Farooq, Tariq Mahmood, Abdul Waheed Anwar, Ghadah Niaz Abbasi,
    First-principles calculation of electronic and optical properties of graphene like ZnO (G-ZnO),
    Superlattices and Microstructures 90 (2016) 165-169 ( abstract )
  456. Khush Bakht, Tariq Mahmood, Maqsood Ahmed, Kamran Abid,
    Pressure induced electronic and optical properties of rutile SnO2 by first principle calculations,
    Superlattices and Microstructures 90 (2016) 236-241 ( abstract )
  457. Sihao Xia, Lei Liu, Yike Kong, Meishan Wang,
    Uniaxial strain effects on the optoelectronic properties of GaN nanowires,
    Superlattices and Microstructures 97 (2016) 327-334 ( abstract )
  458. Changlong Tan, Dan Sun, Long Zhou, Xiaohua Tian, Yuewu Huang,
    Nd-doped ZnO monolayer: High Curie temperature and large magnetic moment,
    Superlattices and Microstructures 98 (2016) 416-422 ( abstract )
  459. Nassim Ahmed Mahammedi, Marhoun Ferhat, Rachid Belkada,
    Prediction of indirect to direct band gap transition under tensile biaxial strain in type-I guest-free silicon clathrate Si46: A first-principles approach,
    Superlattices and Microstructures 100 (2016) 296-305 ( abstract )
  460. Yongming He,
    The structural, electronic, elastic and thermodynamics properties of 2D transition-metal electride Y2C via first-principles calculations,
    Journal of Alloys and Compounds 654 (2016) 180-184 ( abstract )
  461. Jun Yang et al.,
    The pressure dependence of physical properties of La2Zr2O7: First-principles calculations and Quasi-harmonic Debye approximation,
    Journal of Alloys and Compounds 654 (2016) 435-440 ( abstract )
  462. Hucheng Deng et al.,
    Theoretical prediction of the structural, electronic, mechanical and thermodynamic properties of the binary α-As2Te3 and β-As2Te3,
    Journal of Alloys and Compounds 656 (2016) 695-701 ( abstract )
  463. T.T. Lin et al.,
    Anti-site-induced diluted magnetism in semiconductive CoFeTiAl alloy,
    Journal of Alloys and Compounds 657 (2016) 519-525 ( abstract )
  464. Marcin Mazdziarz, Tomasz Moscicki,
    Structural, mechanical, optical, thermodynamical and phonon properties of stable ReB2 polymorphs from density functional calculations,
    Journal of Alloys and Compounds 657 (2016) 878-888 ( abstract )
  465. Wei Hu et al.,
    Preparation, nonlinear optical properties, and theoretical analysis of the non-centrosymmetric bismuth oxyfluoride, Bi7F11O5,
    Journal of Alloys and Compounds 658 (2016) 788-794 ( abstract )
  466. Haotian Fan et al.,
    Enhanced low temperature thermoelectric performance and weakly temperature-dependent figure-of-merit values of PbTe-PbSe solid solutions,
    Journal of Alloys and Compounds 658 (2016) 885-890 ( abstract )
  467. Yaying Shen et al.,
    Facile surfactant-thermal syntheses and characterization of quaternary copper thioantimonates(III) ACu2SbS3 (A = K, Rb, Cs),
    Journal of Alloys and Compounds 660 (2016) 171-177 ( abstract )
  468. Jinliang Ning et al.,
    Distinct electron density topologies and elastic properties of two similar omega phases: ω-Zr and Zr2Al,
    Journal of Alloys and Compounds 660 (2016) 316-323 ( abstract )
  469. Bo Kong, Hong-Bin Xu, Jing-Ru Wang, Yuan-Shen Wang, Zhi-Jian Fu,
    The ground structure and the pressure-induced structural and electronic phase transitions for for rare-earth trihydride GdH3,
    Journal of Alloys and Compounds 662 (2016) 69-78 ( abstract )
  470. B.S. Chen et al.,
    Phase stability, elastic properties and martensitic transformation temperature of Zr50Pd50-xRux alloys from first-principles calculations,
    Journal of Alloys and Compounds 662 (2016) 484-488 ( abstract )
  471. Jun Yang et al.,
    Physical properties of La2B2O7(B = Zr, Sn, Hf and Ge) pyrochlore: First-principles calculations,
    Journal of Alloys and Compounds 663 (2016) 838-841 ( abstract )
  472. Baoling Zhang,
    Design novel hard materials B3N4 via first-principles calculation,
    Journal of Alloys and Compounds 663 (2016) 862-866 ( abstract )
  473. Kun Wang et al.,
    Thermodynamic description of the AgCl-CoCl2-InCl3-NaCl system,
    Journal of Alloys and Compounds 663 (2016) 885-898 ( abstract )
  474. Hongzhi Luo et al.,
    Competition of L21 and XA structural ordering in Heusler alloys X2CuAl (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni),
    Journal of Alloys and Compounds 665 (2016) 180-185 ( abstract )
  475. Yuewen Zhang et al.,
    Effect of high pressure on thermoelectric performance and electronic structure of SnSe via HPHT,
    Journal of Alloys and Compounds 667 (2016) 123-129 ( abstract )
  476. Zhi-Jun Zhang, Ang Feng, Shao-Lin Zhang, Wei-Bin Zhang, Woochul Yang,
    Mechanical properties of layered oxysulfide CaZnOS from first principle calculations,
    Journal of Alloys and Compounds 670 (2016) 41-47 ( abstract )
  477. Luomeng Chao, Lihong Bao, Wei Wei, Tegus O, Zhidong Zhang,
    First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure,
    Journal of Alloys and Compounds 672 (2016) 419-425 ( abstract )
  478. Smritijit Sen, Haranath Ghosh,
    Nematicity, magnetic fluctuation and ferro-spin-orbital ordering in BaFe2As2 family,
    Journal of Alloys and Compounds 675 (2016) 416-422 ( abstract )
  479. B.F. Luan et al.,
    The distribution trends and site preferences of alloying elements in precipitates within a Zr alloy: A combined first-principles and experimental study,
    Journal of Alloys and Compounds 678 (2016) 456-462 ( abstract )
  480. Chang Liu et al.,
    Hydrazine-hydrothermal syntheses, characterizations and photoelectrochemical properties of two quaternary chalcogenidoantimonates(III) BaCuSbQ3 (Q = S, Se),
    Journal of Alloys and Compounds 679 (2016) 420-425 ( abstract )
  481. Zhang Junhui, Duan Yonghua, Ma Lishi, Li Runyue,
    Structural properties, electronic structure and bonding of Ba10(PO4)6X2 (X = F, Cl and Br),
    Journal of Alloys and Compounds 680 (2016) 121-128 ( abstract )
  482. M. Haj Lakhdar, Y. Ben Smida, M. Amlouk,
    Synthesis, optical characterization and DFT calculations of electronic structure of Sb2O3 films obtained by thermal oxidation of Sb2S3,
    Journal of Alloys and Compounds 681 (2016) 197-204 ( abstract )
  483. Biao Wan et al.,
    Theoretical study of structural characteristics, mechanical properties and electronic structure of metal (TM = V, Nb and Ta) silicides,
    Journal of Alloys and Compounds 681 (2016) 412-420 ( abstract )
  484. Liang-Jun Yin et al.,
    Intriguing luminescence properties of (Ba, Sr)3Si6O9N4: Eu2+ phosphors via modifying synthesis method and cation substitution,
    Journal of Alloys and Compounds 682 (2016) 481-488 ( abstract )
  485. Yong Pan, Yuanhua Lin,
    Influence of vacancy on the mechanical and thermodynamic properties of IrAl3 compound: A first-principles calculations,
    Journal of Alloys and Compounds 684 (2016) 171-176 ( abstract )
  486. X.-T. Wang et al.,
    Strain-induced diverse transitions in physical nature in the newly designed inverse Heusler alloy Zr2MnAl,
    Journal of Alloys and Compounds 686 (2016) 549-555 ( abstract )
  487. Tingting Guo, Tingting Tan, Zhengtang Liu, Bangjie Liu,
    Oxygen vacancy modulation and enhanced switching behavior in HfOx film induced by Al doping effect,
    Journal of Alloys and Compounds 686 (2016) 669-674 ( abstract )
  488. Yun Qin et al.,
    Effects of biaxial strains on the structural, electronic, elastic and lattice vibrational properties in t-BC2N and z-BC2N,
    Journal of Alloys and Compounds 686 (2016) 914-922 ( abstract )
  489. Zhao-Yong Jiao, Tian-Xing Wang, Shu-Hong Ma,
    Phase stability, mechanical properties and lattice thermal conductivity of ceramic material (Nb1−xTix)4AlC3 solid solutions,
    Journal of Alloys and Compounds 687 (2016) 47-53 ( abstract )
  490. Zhuo Xu, Yangping Li, Chenxi Li, Zhengtang Liu,
    Structural, electronic and optical properties of B, N and Ni-doped zinc-blende GeC by first-principles calculation,
    Journal of Alloys and Compounds 687 (2016) 168-173 ( abstract )
  491. Yong Li et al.,
    First-principles calculations of the structural, elastic and thermodynamic properties of tetragonal copper-titanium intermetallic compounds,
    Journal of Alloys and Compounds 687 (2016) 984-989 ( abstract )
  492. Yuan You et al.,
    La interactions with C and N in bcc Fe from first principles,
    Journal of Alloys and Compounds 688A (2016) 261-269 ( abstract )
  493. P.A. Burr, S.C. Middleburgh, R.W. Grimes,
    Solubility and partitioning of impurities in Be alloys,
    Journal of Alloys and Compounds 688A (2016) 382-385 ( abstract )
  494. Shuli Wei et al.,
    Strong covalent boron bonding induced extreme hardness of VB3,
    Journal of Alloys and Compounds 688A (2016) 1101-1107 ( abstract )
  495. Wenwu Xu, Andrew P. Horsfield, David Wearing, Peter D. Lee,
    Diversification of MgO//Mg interfacial crystal orientations during oxidation: A density functional theory study,
    Journal of Alloys and Compounds 688A (2016) 1233-1240 ( abstract )
  496. Molin Zhou et al.,
    A new congruent-melting double phosphate PbCd(PO3)4 with photocatalytic activity,
    Journal of Alloys and Compounds 689 (2016) 599-605 ( abstract )
  497. Wen-Hwa Chen, Hsien-Chie Cheng, Ching-Feng Yu,
    The mechanical, thermodynamic, and electronic properties of cubic Au4Al crystal via first-principles calculations,
    Journal of Alloys and Compounds 689 (2016) 857-864 ( abstract )
  498. Bidhu Bhusan Das, Govinda Rao Ruppa,
    Sol–gel synthesis, crystal structure, and characterization of YxBi2+xCd4−3xO7 (0.05 ≤ x ≤ 0.35) nano-oxides,
    Journal of Sol-Gel Science and Technology 79 (2016) 596-605 ( abstract )
  499. Kausar Harun et al.,
    On the verification of sol–gel-derived ZnO nanoparticle properties using first-principles calculation,
    Journal of Sol-Gel Science and Technology 80 (2016) 56-67 ( abstract )
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    Atomic relaxation, stability and electronic properties of Mg2Sn (100) surfaces from ab-initio calculations,
    Journal of Magnesium and Alloys 4 (2016) 62-67 ( abstract )
  501. S. Boucetta, G. Ugur,
    Elastic and mechanical properties of Mg3Rh intermetallic compound: An ab initio study,
    Journal of Magnesium and Alloys 4 (2016) 123-127 ( abstract )
  502. Jinliang Ning et al.,
    Origin of distinct hydrogen absorption behavior of Zr2Pd and ZrPd2,
    International Journal of Hydrogen Energy 41 (2016) 1736-1743 ( abstract )
  503. Yingying Wang, Peng Liu, Dongju Zhang, Chengbu Liu,
    Theoretical study of the mechanism of formic acid decomposition on the PdAg(111) surface,
    International Journal of Hydrogen Energy 41 (2016) 7342-7351 ( abstract )
  504. Ying Huang, Chang-Feng Yan, Chang-Qing Guo, Yan Shi,
    Experimental and first-principles DFT study on oxygen vacancies on cerium dioxide and its effect on enhanced photocatalytic hydrogen production,
    International Journal of Hydrogen Energy 41 (2016) 7919-7926 ( abstract )
  505. Yong Pan, Weiming Guan,
    Effect of sulfur concentration on structural, elastic and electronic properties of molybdenum sulfides from first-principles,
    International Journal of Hydrogen Energy 41 (2016) 11033-11041 ( abstract )
  506. Guoliang Liu, Demin Chen, Yuanming Wang, Ke Yang,
    First-principles calculations of crystal and electronic structures and thermodynamic stabilities of La-Ni-H, La-Ni-Al-H and La-Ni-Al-Mn-H hydrogen storage compounds,
    International Journal of Hydrogen Energy 41 (2016) 12194-12204 ( abstract )
  507. Andrey Tokarev, Erik Kjeang, Mark Cannon, Dmitri Bessarabov,
    Theoretical limit of reversible hydrogen storage capacity for pristine and oxygen-doped boron nitride,
    International Journal of Hydrogen Energy 41 (2016) 16984-16991 ( abstract )
  508. Yongjun Zhou, Zhe Lu, Shifeng Xu, Dan Xu, Bo Wei,
    Investigation of a solid oxide fuel cells catalyst LaSrNiO4: Electronic structure, surface segregation, and oxygen adsorption,
    International Journal of Hydrogen Energy 41 (2016) 21497-21502 ( abstract )
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    Crystal structure and tautomerism of Pigment Yellow 138 determined by X-ray powder diffraction and solid-state NMR,
    Dyes and Pigments 131 (2016) 364-372 ( abstract )
  510. Yan-Qing Yang, Jian Li, Xian Luo,
    Theoretical investigation on the interfacial properties of carbon deposited on β-SiC(111) substrate,
    Diamond and Related Materials 62 (2016) 22-29 ( abstract )
  511. Shuainan Zhao, Karin Larsson,
    First principle study of the attachment of graphene onto non-doped and doped diamond (111),
    Diamond and Related Materials 66 (2016) 52-60 ( abstract )
  512. Wen-Peng Wang, Fu-Sheng Liu, Qi-Jun Liu, Zheng-Tang Liu,
    First principle calculations of solid nitrobenzene under high pressure,
    Computational and Theoretical Chemistry 1075 (2016) 98-103 ( abstract )
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    Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals,
    Computational and Theoretical Chemistry 1088 (2016) 52-61 ( abstract )
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    Structural, electronic and mechanical properties of (NbxTi1−x)2SC and (NbxZr1−x)2SC (0 ≤ x ≤ 1) from first-principles investigations,
    Computational and Theoretical Chemistry 1090 (2016) 58-66 ( abstract )
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    The structural response to pressure of energetic crystal 1,3-Diamino-2,4,6-trinitrobenzene: Density functional theory calculations and Hirshfeld surfaces analysis,
    Computational and Theoretical Chemistry 1091 (2016) 57-63 ( abstract )
  516. Yike Kong, Lei Liu, Sihao Xia, Honggang Wang, Meishan Wang,
    Research on optoelectronic properties of GaN nanowires with N vacancy,
    Computational and Theoretical Chemistry 1092 (2016) 19-24 ( abstract )
  517. Yang Zhang et al.,
    Density functional theory study of α-cyanoacrylic acid adsorbed on rutile TiO2(1 1 0) surface,
    Computational and Theoretical Chemistry 1095 (2016) 125-133 ( abstract )
  518. Sihao Xia, Lei Liu, Yu Diao, Yike Kong,
    Atomic structures and electronic properties of III-nitride alloy nanowires: A first-principle study,
    Computational and Theoretical Chemistry 1096 (2016) 45-53 ( abstract )
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    Modeling the effects of Si-X (X = F, Cl) bonds on the chemical and electronic properties of Si-surface terminated porous 3C-SiC,
    Theoretical Chemistry Accounts 135 (2016) 104 ( abstract )
  520. Michael Fischer, Felix O. Evers, Filip Formalik, Adam Olejniczak,
    Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes,
    Theoretical Chemistry Accounts 135 (2016) 257 ( abstract )
  521. Shuai Li et al.,
    Reaction mechanism studies towards effective fabrication of lithium-rich anti-perovskites Li3OX (X = Cl, Br),
    Solid State Ionics 284 (2016) 14-19 ( abstract )
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    Theoretical study on temperature effect of electronic structure and spin state in LaCoO3 by using density functional theory,
    Solid State Ionics 285 (2016) 195-201 ( abstract )
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    An Effective Approach to Improving Cadmium Telluride (111)A Surface by Molecular-Beam-Epitaxy Growth of Tellurium Monolayer,
    ACS Appl. Mater. Interfaces 8 (2016) 726-735 ( abstract )
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    Spectroscopic Investigation of Plasma-Fluorinated Monolayer Graphene and Application for Gas Sensing,
    ACS Appl. Mater. Interfaces 8 (2016) 8652-8661 ( abstract )
  525. Ye Jin et al.,
    Narrow Red Emission Band Fluoride Phosphor KNaSiF6:Mn4+ for Warm White Light-Emitting Diodes,
    ACS Appl. Mater. Interfaces 8 (2016) 11194-11203 ( abstract )
  526. Pengtao Xu, Tyler J. Milstein, and Thomas E. Mallouk,
    Flat-Band Potentials of Molecularly Thin Metal Oxide Nanosheets,
    ACS Appl. Mater. Interfaces 8 (2016) 11539-11547 ( abstract )
  527. Yongsheng Yang, Ke-Zhi Wang, and Dongpeng Yan,
    Ultralong Persistent Room Temperature Phosphorescence of Metal Coordination Polymers Exhibiting Reversible pH-Responsive Emission,
    ACS Appl. Mater. Interfaces 8 (2016) 15489-15496 ( abstract )
  528. Liangliang Zhang et al.,
    Interface Engineering for Atomic Layer Deposited Alumina Gate Dielectric on SiGe Substrates,
    ACS Appl. Mater. Interfaces 8 (2016) 19110-19118 ( abstract )
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    SnS2- Compared to SnO2-Stabilized S/C Composites toward High-Performance Lithium Sulfur Batteries,
    ACS Appl. Mater. Interfaces 8 (2016) 19550-19557 ( abstract )
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    Bottom-up Approach Design, Band Structure, and Lithium Storage Properties of Atomically Thin γ-FeOOH Nanosheets,
    ACS Appl. Mater. Interfaces 8 (2016) 21334-21342 ( abstract )
  531. Chun-Chao Hou et al.,
    Self-Supported Cedarlike Semimetallic Cu3P Nanoarrays as a 3D High-Performance Janus Electrode for Both Oxygen and Hydrogen Evolution under Basic Conditions,
    ACS Appl. Mater. Interfaces 8 (2016) 23037-23048 ( abstract )
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    Bandgap Engineering of Lead-Halide Perovskite-Type Ferroelectrics,
    Advanced Materials 28 (2016) 2579-2586 ( abstract )
  533. Xin-Bing Cheng et al.,
    Dendrite-Free Lithium Deposition Induced by Uniformly Distributed Lithium Ions for Efficient Lithium Metal Batteries,
    Advanced Materials 28 (2016) 2888-2895 ( abstract )
  534. Wenhong Wang et al.,
    A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100-340 K,
    Advanced Materials 28 (2016) 6887-6893 ( abstract )
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    Selective Adsorption of Sulfur Dioxide in a Robust Metal–Organic Framework Material,
    Advanced Materials 28 (2016) 8705-8711 ( abstract )
  536. Mirza H. K. Rubel et al.,
    Hydrothermal Synthesis, Crystal Structure, and Superconductivity of a Double-Perovskite Bi Oxide,
    Chemistry of Materials 28 (2016) 459-465 ( abstract )
  537. Qi Wu et al.,
    RbIO3 and RbIO2F2: Two Promising Nonlinear Optical Materials in Mid-IR Region and Influence of Partially Replacing Oxygen with Fluorine for Improving Laser Damage Threshold,
    Chemistry of Materials 28 (2016) 1413-1418 ( abstract )
  538. Martin Mayo, Kent J. Griffith, Chris J. Pickard, and Andrew J. Morris,
    Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries,
    Chemistry of Materials 28 (2016) 2011-2021 ( abstract )
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    Monolayer Phosphorene-Metal Contacts,
    Chemistry of Materials 28 (2016) 2100-2109 ( abstract )
  540. Min Luo et al.,
    Molecular Engineering as an Approach To Design a New Beryllium-Free Fluoride Carbonate as a Deep-Ultraviolet Nonlinear Optical Material,
    Chemistry of Materials 28 (2016) 2301-2307 ( abstract )
  541. Kui Wu, Zhihua Yang, and Shilie Pan,
    Na2Hg3M2S8 (M = Si, Ge, and Sn): New Infrared Nonlinear Optical Materials with Strong Second Harmonic Generation Effects and High Laser-Damage Thresholds,
    Chemistry of Materials 28 (2016) 2795-2801 ( abstract )
  542. Na Yu et al.,
    A Deep-Ultraviolet Nonlinear Optical Crystal: Strontium Beryllium Borate Fluoride with Planar Be(O/F)3 Groups,
    Chemistry of Materials 28 (2016) 4563-4571 ( abstract )
  543. Qiang-Qiang Zhu et al.,
    Extra-Broad Band Orange-Emitting Ce3+-Doped Y3Si5N9O Phosphor for Solid-State Lighting: Electronic, Crystal Structures and Luminescence Properties,
    Chemistry of Materials 28 (2016) 4829-4839 ( abstract )
  544. Kun Luo et al.,
    Si10: A sp3 Silicon Allotrope with Spirally Connected Si5 Tetrahedrons,
    Chemistry of Materials 28 (2016) 6441-6445 ( abstract )
  545. Yaoguo Shen et al.,
    Deep-Ultraviolet Transparent Cs2LiPO4 Exhibits an Unprecedented Second Harmonic Generation,
    Chemistry of Materials 28 (2016) 7110-7116 ( abstract )
  546. Alma B. Santibanez-Mendieta et al.,
    La3Li3W2O12: Ionic Diffusion in a Perovskite with Lithium on both A- and B-Sites,
    Chemistry of Materials 28 (2016) 7833-7851 ( abstract )
  547. Guangsai Yang, Pifu Gong, Zheshuai Lin, and Ning Ye,
    AZn2BO3X2(A = K, Rb, NH4; X = Cl, Br): New Members of KBBF Family Exhibiting Large SHG Response and the Enhancement of Layer Interaction by Modified Structures,
    Chemistry of Materials 28 (2016) 9122-9131 ( abstract )
  548. Charlotte J. Stevens et al.,
    Inter- versus Intramolecular Structural Manipulation of a Dichromium(II) Pacman Complex through Pressure Variation,
    Inorganic Chemistry 55 (2016) 214-220 ( abstract )
  549. Tian-Yu Chen et al.,
    Fabrication of a Homogeneous, Integrated, and Compact Film of Organic-Inorganic Hybrid Ni(en)3Ag2I4 with Near-Infrared Absorbance and Semiconducting Features,
    Inorganic Chemistry 55 (2016) 1230-1235 ( abstract )
  550. Shu-Fang Li et al.,
    Syntheses, Structures, and Nonlinear Optical Properties of Two Sulfides Na2In2MS6 (M = Si, Ge),
    Inorganic Chemistry 55 (2016) 1480-1485 ( abstract )
  551. Henrik Fahlquist, David Moser, Dag Noreus, Keith Refson, and Stewart F. Parker,
    Stabilization of 3d Transition Metal Hydrido Complexes in SrH2Mg2[Co(I)H5], BaH2Mg5[Co(-I)H4]2, and RbH2Mg5[Co(-I)H4 Ni(0)H4] via Easily Polarizable Hydride Ligands,
    Inorganic Chemistry 55 (2016) 3576-3582 ( abstract )
  552. Molin Zhou et al.,
    Midinfrared Nonlinear Optical Thiophosphates from LiZnPS4 to AgZnPS4: A Combined Experimental and Theoretical Study,
    Inorganic Chemistry 55 (2016) 3724-3726 ( abstract )
  553. Ehsan Zahedi, Bing Xiao, and Mohadese Shayestefar,
    First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi2M4O9 (M = Al3+, Ga3+),
    Inorganic Chemistry 55 (2016) 4824-4835 ( abstract )
  554. Pifu Gong et al.,
    Cs3W3PO13: A Tungsten Phosphate with One-Dimensional Zigzag Tunnels Exhibiting Strongly Anisotropic Thermal Expansion,
    Inorganic Chemistry 55 (2016) 5113-5115 ( abstract )
  555. Jinlong Zhu et al.,
    Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study,
    Inorganic Chemistry 55 (2016) 5993-5998 ( abstract )
  556. Hui Yang, Chun-Li Hu, and Jiang-Gao Mao,
    Ln2Ga[B3O6(OH)]2[B7O9(OH)2](CH3CO2)2 (Ln = Y, Sm, Eu, Gd, Dy): A Series of Lanthanide Galloborates Decorated by Acetate Anions,
    Inorganic Chemistry 55 (2016) 6051-6060 ( abstract )
  557. Shu Guo et al.,
    Be2BO3F: A Phase of Beryllium Fluoride Borate Derived from KBe2BO3F2 with Short UV Absorption Edge,
    Inorganic Chemistry 55 (2016) 6586-6591 ( abstract )
  558. Dexuan Feng, Bo Zhang, Guimei Zheng, Songming Wan, and Jinglin You,
    Raman Spectral and Density Functional Theory Analyses of the CsB3O5 Melt Structure,
    Inorganic Chemistry 55 (2016) 7098-7102 ( abstract )
  559. Alexander Kuhn et al.,
    Copper Selenidophosphates Cu4P2Se6, Cu4P3Se4, Cu4P4Se3, and CuP2Se, Featuring Zero-, One-, and Two-Dimensional Anions,
    Inorganic Chemistry 55 (2016) 8031-8040 ( abstract )
  560. Alexander P. Yelisseyev et al.,
    Crystal Growth, Structure, and Optical Properties of LiGaGe2Se6,
    Inorganic Chemistry 55 (2016) 8672-8680 ( abstract )
  561. Suraj Shiv Charan Pushparaj et al.,
    Structural Investigation of Zn(II) Insertion in Bayerite, an Aluminum Hydroxide,
    Inorganic Chemistry 55 (2016) 9306-9315 ( abstract )
  562. Paula Sanz Camacho et al.,
    Investigating Unusual Homonuclear Intermolecular “Through-Space” J Couplings in Organochalcogen Systems,
    Inorganic Chemistry 55 (2016) 10881-10887 ( abstract )
  563. Xicheng Wang, Zhengyan Zhao, Quansheng Wu, Yanyan Li, and Yuhua Wang,
    A Garnet-Based Ca2YZr2Al3O12:Eu3+ Red-Emitting Phosphor for n-UV Light Emitting Diodes and Field Emission Displays: Electronic Structure and Luminescence Properties,
    Inorganic Chemistry 55 (2016) 11072-11077 ( abstract )
  564. Shuailing Ma et al.,
    Investigating Robust Honeycomb Borophenes Sandwiching Manganese Layers in Manganese Diboride,
    Inorganic Chemistry 55 (2016) 11140-11146 ( abstract )
  565. Yaoguo Shen et al.,
    Strong Nonlinear-Optical Response in the Pyrophosphate CsLiCdP2O7 with a Short Cutoff Edge,
    Inorganic Chemistry 55 (2016) 11626-11629 ( abstract )
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    Face-Shared Octahedral Dimer In2O7S2 in the Non-Centrosymmetric Barium Indiumsilicate Oxysulfide Ba2In2Si3O10S,
    European Journal of Inorganic Chemistry (2016) 1846-1850 ( abstract )
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    Structure Elucidation of an Yttrium Diethyldithiocarbamato-Phenanthroline Complex by X-ray Crystallography, Solid-State NMR, and ab-initio Quantum Chemical Calculations,
    European Journal of Inorganic Chemistry (2016) 3278-3291 ( abstract )
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    Zintl Phases K4–xNaxSi4 (1≤x≤2.2) and K7NaSi8: Synthesis, Crystal Structures, and Solid-State NMR Spectroscopic Investigations,
    European Journal of Inorganic Chemistry (2016) 4674-4682 ( abstract )
  569. Yang Chi, Hong-Jian Kong, Sheng-Ping Guo,
    Syntheses, crystal and electronic structures of ternary rare-earth zirconium sulfides, RE2ZrS5 (RE = Y, Ce and Pr),
    Inorganica Chimica Acta 448 (2016) 56-60 ( abstract )
  570. Yi Qian, Jilai Xue, Zengjie Wang, Zhenhai Yang, Ping Qian,
    Mechanical Properties Evaluation of Zr Addition in L12-Al3(Sc1-xZrx) Using First-Principles Calculation,
    JOM 68 (2016) 1293-1300 ( abstract )
  571. Ying Zhou et al.,
    Facile synthesis of surface N-doped Bi2O2CO3: Origin of visible light photocatalytic activity and in situ DRIFTS studies,
    Journal of Hazardous Materials 307 (2016) 163-172 ( abstract )
  572. Lucjan Jerzykiewicz, Adam Sroka, Irena Majerz,
    The Crystal Structure and Behavior of Fenamic Acid-Acridine Complex Under High Pressure,
    Journal of Pharmaceutical Sciences 105 (2016) 3487-3495 ( abstract )
  573. Kacper Druzbicki et al.,
    In search of the mutual relationship between the structure, solid-state spectroscopy and molecular dynamics in selected calcium channel blockers,
    European Journal of Pharmaceutical Sciences 85 (2016) 68-83 ( abstract )
  574. Marcin Skotnicki et al.,
    Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR,
    Molecular Pharmaceutics 13 (2016) 211-222 ( abstract )
  575. Doris E. Braun et al.,
    Structural Properties, Order-Disorder Phenomena, and Phase Stability of Orotic Acid Crystal Forms,
    Molecular Pharmaceutics 13 (2016) 1012-1029 ( abstract )
  576. Dariusz Maciej Pisklak, Monika Agnieszka Zielinska-Pisklak, Lukasz Szeleszczuk, Iwona Wawer,
    13C solid-state NMR analysis of the most common pharmaceutical excipients used in solid drug formulations, Part I: Chemical shifts assignment,
    Journal of Pharmaceutical and Biomedical Analysis 122 (2016) 81-89 ( abstract )
  577. Xing Wang et al.,
    Study of low-modulus biomedical β Ti-Nb-Zr alloys based on single-crystal elastic constants modeling,
    Journal of the Mechanical Behavior of Biomedical Materials 62 (2016) 310-318 ( abstract )
  578. Zhiren Wei et al.,
    Preparation, structure and luminescent properties of Eu3+ doped MBPO5 (M = Ca, Sr, Ba) red phosphor for white LED,
    Journal of Applied Biomaterials & Functional Materials 14 (2016) e83-e88 ( abstract )
  579. Lei Li et al.,
    TiO2 Band Restructuring by B and P Dopants,
    PLoS ONE 11 (2016) e0152726 ( abstract )
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    Investigating the Interaction of Fe Nanoparticles with Lysozyme by Biophysical and Molecular Docking Studies,
    PLoS ONE 11 (2016) e0164878 ( abstract )
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    Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals,
    Crystal Growth & Design 16 (2016) 51-58 ( abstract )
  582. Ines C. B. Martins et al.,
    Packing Interactions and Physicochemical Properties of Novel Multicomponent Crystal Forms of the Anti-Inflammatory Azelaic Acid Studied by X-ray and Solid-State NMR,
    Crystal Growth & Design 16 (2016) 154-166 ( abstract )
  583. Agris Berzinc and Andris Actins,
    Why Do Chemically Similar Pharmaceutical Molecules Crystallize in Different Structures: A Case of Droperidol and Benperidol,
    Crystal Growth & Design 16 (2016) 1643-1653 ( abstract )
  584. Abigail E. Watts, Keisuke Maruyoshi, Colan E. Hughes, Steven P. Brown, and Kenneth D. M. Harris,
    Combining the Advantages of Powder X-ray Diffraction and NMR Crystallography in Structure Determination of the Pharmaceutical Material Cimetidine Hydrochloride,
    Crystal Growth & Design 16 (2016) 1798-1804 ( abstract )
  585. Mirabbos Hojamberdiev et al.,
    New Dion-Jacobson Phase Three-Layer Perovskite CsBa2Ta3O10 and Its Conversion to Nitrided Ba2Ta3O10 Nanosheets via a Nitridation-Protonation-Intercalation-Exfoliation Route for Water Splitting,
    Crystal Growth & Design 16 (2016) 2302-2308 ( abstract )
  586. Liliana Mazur et al.,
    Crystal Structures and Thermodynamic Properties of Polymorphs and Hydrates of Selected 2-Pyridinecarboxaldehyde Hydrazones,
    Crystal Growth & Design 16 (2016) 3101-3112 ( abstract )
  587. Doris E. Braun, Thomas Gelbrich, Klaus Wurst, and Ulrich J. Griesser,
    Computational and Experimental Characterization of Five Crystal Forms of Thymine: Packing Polymorphism, Polytypism/Disorder, and Stoichiometric 0.8-Hydrate,
    Crystal Growth & Design 16 (2016) 3480-3496 ( abstract )
  588. Okky Dwichandra Putra, Takayuki Furuishi, Etsuo Yonemochi, Katshuhide Terada, and Hidehiro Uekusa,
    Drug-Drug Multicomponent Crystals as an Effective Technique to Overcome Weaknesses in Parent Drugs,
    Crystal Growth & Design 16 (2016) 3577-3581 ( abstract )
  589. Magdalena Truger et al.,
    Surface-Induced Phase of Tyrian Purple (6,6'-Dibromoindigo): Thin Film Formation and Stability,
    Crystal Growth & Design 16 (2016) 3647-3655 ( abstract )
  590. Rong Li et al.,
    An Azole-Based Metal-Organic Framework toward Direct White-Light Emissions by the Synergism of Ligand-Centered Charge Transfer and Interligand π-π Interactions,
    Crystal Growth & Design 16 (2016) 3969-3975 ( abstract )
  591. Beenish Bashir et al.,
    DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals,
    Crystal Growth & Design 16 (2016) 5067-5073 ( abstract )
  592. Okky Dwichandra Putra et al.,
    Crystal Structure Determination of Dimenhydrinate after More than 60 Years: Solving Salt–Cocrystal Ambiguity via Solid-State Characterizations and Solubility Study,
    Crystal Growth & Design 16 (2016) 5223-5229 ( abstract )
  593. Marta K. Dudek, Tomasz Pawlak, Piotr Paluch, Agata Jeziorna, and Marek J. Potrzebowski,
    A Multi-Technique Experimental and Computational Approach To Study the Dehydration Processes in the Crystals of Endomorphin Opioid Peptide Derivative,
    Crystal Growth & Design 16 (2016) 5312-5322 ( abstract )
  594. Pai Shan et al.,
    Growth, Properties, and Theoretical Analysis of KBa2(PO3)5 Single Crystal,
    Crystal Growth & Design 16 (2016) 5588-5592 ( abstract )
  595. Izabella Jastrzebska et al.,
    Synthesis, Structure, and Local Molecular Dynamics for Crystalline Rotors Based on Hecogenin/Botogenin Steroidal Frameworks,
    Crystal Growth & Design 16 (2016) 5698-5709 ( abstract )
  596. Katarzyna Luczynska, Kacper Druzbicki, Krzysztof Lyczko, and Jan Cz. Dobrowolski,
    Structure–Spectra Correlations in Anilate Complexes with Picolines,
    Crystal Growth & Design 16 (2016) 6069-6083 ( abstract )
  597. Edyta Pindelska et al.,
    Alkyl Spacer Length and Protonation Induced Changes in Crystalline Psychoactive Arylpiperazine Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies,
    Crystal Growth & Design 16 (2016) 6371-6380 ( abstract )
  598. Doris E. Braun and Ulrich J. Griesser,
    Why Do Hydrates (Solvates) Form in Small Neutral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine,
    Crystal Growth & Design 16 (2016) 6405-6418 ( abstract )
  599. Joshua D. Hartman, Graeme M. Day, and Gregory J. O. Beran,
    Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions,
    Crystal Growth & Design 16 (2016) 6479-6493 ( abstract )
  600. M. Bezerra da Silva et al.,
    Structural, Electronic, and Optical Properties of Bulk Boric Acid 2A and 3T Polymorphs: Experiment and Density Functional Theory Calculations,
    Crystal Growth & Design 16 (2016) 6631-6640 ( abstract )
  601. Ying Song et al.,
    Three-Dimensional Non-Centrosymmetric Ba(II)/Li(I)–Imidazolecarboxylate Coordination Polymers: Second Harmonic Generation and Blue Fluorescence,
    Crystal Growth & Design 16 (2016) 6654-6662 ( abstract )
  602. Jiri Brus et al.,
    Predicting the Crystal Structure of Decitabine by Powder NMR Crystallography: Influence of Long-Range Molecular Packing Symmetry on NMR Parameters,
    Crystal Growth & Design 16 (2016) 7102-7111 ( abstract )
  603. Junjiao Zhang, Wu Qin, Changqing Dong, and Yongping Yang,
    Density Functional Theory Study of Elemental Mercury Adsorption on Fe2O3[104] and Its Effect on Carbon Deposit during Chemical Looping Combustion,
    Energy & Fuels 30 (2016) 3413-3418 ( abstract )
  604. Mingqiang Li, Zhongxiao Zhang, Xiaojiang Wu, and Junjie Fan,
    Experiment and Mechanism Study on the Effect of Kaolin on Melting Characteristics of Zhundong Coal Ash,
    Energy & Fuels 30 (2016) 7763-7769 ( abstract )
  605. Martin Dracinsky, Petr Bour, and Paul Hodgkinson,
    Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations,
    Journal of Chemical Theory and Computation 12 (2016) 968-973 ( abstract )
  606. G. N. Manjunatha Reddy, Michal Malon, Andrew Marsh, Yusuke Nishiyama, and Steven P. Brown,
    Fast Magic-Angle Spinning Three-Dimensional NMR Experiment for Simultaneously Probing H—H and N—H Proximities in Solids,
    Analytical Chemistry 88 (2016) 11412-11419 ( abstract )
  607. Bolong Huang,
    4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides,
    Journal of Computational Chemistry 37 (2016) 825-835 ( abstract )
  608. Sean T. Holmes, Fahri Alkan, Robbie J. Iuliucci, Karl T. Mueller and Cecil Dybowski,
    Analysis of the bond-valence method for calculating 29Si and 31P magnetic shielding in covalent network solids,
    Journal of Computational Chemistry 37 (2016) 1704-1710 ( abstract )
  609. Xiao-Feng Tan et al.,
    Two Quaternary Copper Thiostannates with Lanthanum(III) Complexes,
    Journal of Cluster Science 27 (2016) 257-265 ( abstract )
  610. M. Salazar-Villanueva, A. Bautista Hernandez, J.J. Quijano Briones, E. Chigo Anota, F. Severiano Carrillo,
    Influence of doping on chain-like TiO2 clusters: A DFT study,
    Current Applied Physics 16 (2016) 197-206 ( abstract )
  611. Supratim Maity, Nirmalya Sankar Das, Saswati Santra, D. Sen, Kalyan Kumar Chattopadhyay,
    CdS nanoparticle coated carbon nanotube through magnetron sputtering and its improved field emission performance,
    Current Applied Physics 16 (2016) 1293-1302 ( abstract )
  612. Xuebing Zhao et al.,
    Investigation on WC/TiC interface relationship in wear-resistant coating by first-principles,
    Surface and Coatings Technology 305 (2016) 200-207 ( abstract )
  613. David C. Miller, Mauricio Terrones, Humberto Terrones,
    Mechanical properties of hypothetical graphene foams: Giant Schwarzites,
    Carbon 96 (2016) 1191-1199 ( abstract )
  614. Liping Wang, Longchen Cui, Zhibin Lu, Hui Zhou,
    Understanding the unusual friction behavior of hydrogen-free diamond-like carbon films in oxygen atmosphere by first-principles calculations,
    Carbon 100 (2016) 556-563 ( abstract )
  615. H.A. Calderon, I. Estrada-Guel, F. Alvarez-Ramirez, V.G. Hadjiev, F.C. Robles Hernandez,
    Morphed graphene nanostructures: Experimental evidence for existence,
    Carbon 102 (2016) 288-296 ( abstract )
  616. Valentina Cantatore, Itai Panas,
    Possible socket-plug standard connection for functionalized graphene - Validation by DFT,
    Carbon 104 (2016) 40-46 ( abstract )
  617. Zihe Li et al.,
    Superhard superstrong carbon clathrate,
    Carbon 105 (2016) 151-155 ( abstract )
  618. P.W. Albers, W. Weber, K. Mobus, S.D. Wieland, S.F. Parker,
    Neutron scattering study of the terminating protons in the basic structural units of non-graphitising and graphitising carbons,
    Carbon 109 (2016) 239-245 ( abstract )
  619. Zhen-Long Sun, Zhi-Gang Shao, Cang-Long Wang, Lei Yang,
    Electronic and optical properties of boron and nitrogen pair co-doped 6,6,12-graphyne nanosheet,
    Carbon 110 (2016) 313-320 ( abstract )
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    Bandgap engineering of the LuxY1-xPO4 mixed crystals,
    Journal of Luminescence 171 (2016) 33-39 ( abstract )
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    Recombination luminescence of Cu and/or Ag doped lithium tetraborate single crystals,
    Journal of Luminescence 177 (2016) 9-16 ( abstract )
  622. D.A. Spassky et al.,
    Luminescent, optical and electronic properties of La3Ta0.5Ga5.5O14 single crystals grown in different atmospheres,
    Journal of Luminescence 177 (2016) 152-159 ( abstract )
  623. Chenghui Ye, Jieshi Chen, Mengjia Xu, Xiao Wei, Hao Lu,
    Multi-scale simulation of nanoindentation on cast Inconel 718 and NbC precipitate for mechanical properties prediction,
    Materials Science and Engineering: A 662 (2016) 385-394 ( abstract )
  624. Wen-qing Xing et al.,
    Microstructure and mechanical properties of Sn-9Zn-xAl2O3 nanoparticles (x=0–1) lead-free solder alloy: First-principles calculation and experimental research,
    Materials Science and Engineering: A 678 (2016) 252-259 ( abstract )
  625. Yuchuan Feng, Xing Cai, Xin Guo, Chuguang Zheng,
    Influence mechanism of H2S on the reactivity of Ni-based oxygen carriers for chemical-looping combustion,
    Chemical Engineering Journal 295 (2016) 461-467 ( abstract )
  626. Eunae Kim et al.,
    Enclathration of CHF3 and C2F6 molecules in gas hydrates for potential application in fluorinated gas (F-gas) separation,
    Chemical Engineering Journal 306 (2016) 298-305 ( abstract )
  627. X. Li et al.,
    The effects of post-deposition ion-beam bombardment with oxygen on the Co surface in modifying the magnetic properties of Co thin films,
    Microelectronic Engineering 152 (2016) 41-47 ( abstract )
  628. A. Trejo, A. Miranda, L.K. Toscano-Medina, R. Vazquez-Medina, M. Cruz-Irisson,
    Optical vibrational modes of Ge nanowires: A computational approach,
    Microelectronic Engineering 159 (2016) 215-220 ( abstract )
  629. A. A. Setlur, D. G. Porob, U. Happek and M. G. Brik,
    Inhomogenous Broadening, Charge Compensation, and Luminescence Quenching in Ce3+-Doped Sr3AlO4F Phosphors,
    ECS J. Solid State Sci. Technol. 5 (2016) R3089-R3095 ( abstract )
  630. Reinhard J. Maurer et al.,
    Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory,
    Progress in Surface Science 91 (2016) 72-100 ( abstract )
  631. Vladimir B. Vykhodets et al.,
    Inhomogeneous depletion of oxygen ions in metal oxide nanoparticles,
    Surface Science 644 (2016) 141-147 ( abstract )
  632. M.H. Farstad et al.,
    TiOx thin films grown on Pd(100) and Pd(111) by chemical vapor deposition,
    Surface Science 649 (2016) 80-89 ( abstract )
  633. Arunabhiram Chutia et al.,
    Adsorption of formate species on Cu(h,k,l) low index surfaces,
    Surface Science 653 (2016) 45-54 ( abstract )
  634. Shao-Long Xiao, Wen-Zhe Yu, Shang-Peng Gao,
    Edge preference and band gap characters of MoS2 and WS2 nanoribbons,
    Surface Science 653 (2016) 107-112 ( abstract )
  635. Fang Wang, Kun Cao, Yi Wu, Kun-Hao Zhang, Ying Zhou,
    Interfacial properties of the enhanced visible-light plasmonic Ag/Bi2WO6 (0 0 1) nanocomposite,
    Applied Surface Science 360 (2016) 1075-1079 ( abstract )
  636. L.F. Yao, K. Li, N.G. Zhou,
    First-principles study of Mn adsorption on Al4C3(0 0 0 1) surface,
    Applied Surface Science 363 (2016) 168-172 ( abstract )
  637. Zhao Jiang, Bin Wang, Tao Fang,
    A theoretical study on the complete dehydrogenation of methanol on Pd (100) surface,
    Applied Surface Science 364 (2016) 613-619 ( abstract )
  638. Zhuo Xu, Yangping Li, Chenxi Li, Zhengtang Liu,
    Tunable electronic and optical behaviors of two-dimensional germanium carbide,
    Applied Surface Science 367 (2016) 19-25 ( abstract )
  639. Minjun Wang et al.,
    Theoretical study of stability and reaction mechanism of CuO supported on ZrO2 during chemical looping combustion,
    Applied Surface Science 367 (2016) 485-492 ( abstract )
  640. Yonghua Han, Wenli Liu, Jianhua Chen,
    DFT simulation of the adsorption of sodium silicate species on kaolinite surfaces,
    Applied Surface Science 370 (2016) 403-409 ( abstract )
  641. Zhao Jiang, Pei Qin, Tao Fang,
    Theoretical study of NH3 decomposition on Pd-Cu (1 1 1) and Cu-Pd (1 1 1) surfaces: A comparison with clean Pd (1 1 1) and Cu (1 1 1),
    Applied Surface Science 371 (2016) 337-342 ( abstract )
  642. Zhao Jiang, Tao Fang,
    Insight into the promotion effect of pre-covered X (C, N and O) atoms on the dissociation of water on Cu(111) surface: A DFT study,
    Applied Surface Science 376 (2016) 219-226 ( abstract )
  643. I.N. Yakovkin, N.V. Petrova,
    Influence of the thickness and surface composition on the electronic structure of FeS2 layers,
    Applied Surface Science 377 (2016) 184-190 ( abstract )
  644. Hongwei Gao,
    CO oxidation mechanism on the γ-Al2O3 supported single Pt atom: First principle study,
    Applied Surface Science 379 (2016) 347-357 ( abstract )
  645. Yuxiang Qin, Mengyang Cui, Zhenhua Ye,
    Adsorption of ethanol on V2O5 (010) surface for gas-sensing applications: Ab initio investigation,
    Applied Surface Science 379 (2016) 497-504 ( abstract )
  646. S. Lu et al.,
    Tunable redox potential of nonmetal doped monolayer MoS2: First principle calculations,
    Applied Surface Science 384 (2016) 360-367 ( abstract )
  647. Puttaswamy Madhusudan et al.,
    One-pot template-free synthesis of porous CdMoO4 microspheres and their enhanced photocatalytic activity,
    Applied Surface Science 387 (2016) 202-213 ( abstract )
  648. Chenliang Peng, Fanfei Min, Lingyun Liu, Jun Chen,
    A periodic DFT study of adsorption of water on sodium-montmorillonite (001) basal and (010) edge surface,
    Applied Surface Science 387 (2016) 308-316 ( abstract )
  649. Urslaan K. Chohan, Enrique Jimenez-Melero, Sven P.K. Koehler,
    Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles,
    Applied Surface Science 387 (2016) 385-392 ( abstract )
  650. Yonghua Han, Wenli Liu, Jia Zhou, Jianhua Chen,
    Interactions between kaolinite Al-OH surface and sodium hexametaphosphate,
    Applied Surface Science 387 (2016) 759-765 ( abstract )
  651. Gen Ouyang et al.,
    Effects of coordination number of Au catalyst on oxygen species and their catalytic roles,
    Applied Surface Science 387 (2016) 875-881 ( abstract )
  652. Sihao Xia, Lei Liu, Yike Kong, Honggang Wang, Meishan Wang,
    Study of Cs adsorption on (100) surface of [001]-oriented GaN nanowires: A first principle research,
    Applied Surface Science 387 (2016) 1110-1115 ( abstract )
  653. A. Yadav et al.,
    Study of 2D MXene Cr2C material for hydrogen storage using density functional theory,
    Applied Surface Science 389 (2016) 88-95 ( abstract )
  654. Kai Li, Hongyan Liu, Riguang Zhang, Lixia Ling, Baojun Wang,
    Interaction between bimetal cluster Ni2Co2 and MgO and its effect on H adsorption and H2 dissociation: A DFT study,
    Applied Surface Science 390 (2016) 7-16 ( abstract )
  655. Denis Rychkov, Sergey Arkhipov and Elena Boldyreva,
    Structure-forming units of amino acid maleates. Case study of l-valinium hydrogen maleate,
    Acta crystallographica B 72 (2016) 160-163 ( abstract )
  656. T. Bernert et al.,
    Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study,
    Acta crystallographica B 72 (2016) 232-240 ( abstract )
  657. M. L. Jackson, P. A. Burr and R. W. Grimes,
    Resolving the structure of TiBe12,
    Acta crystallographica B 72 (2016) 277-280 ( abstract )
  658. A. Broo and S. O. Nilsson Lill,
    Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods,
    Acta crystallographica B 72 (2016) 460-476 ( abstract )
  659. T. Nguyen-Thanh et al.,
    Lattice dynamics and elasticity of SrCO3,
    Journal of Applied Crystallography 49 (2016) 1982-1990 ( abstract )
  660. Christoph Partes, Alexander Bodach, Edith Alig, Lothar Fink,
    Syntheses and structures of two [Au(I)PPh3]-complexes with 2-aceneoxazolethiolates as ligands,
    Zeitschrift fur Kristallographie 231 (2016) 709-714 ( abstract )
  661. German Molpeceres et al.,
    Optical constants and band strengths of CH4:C2H6 ices in the near- and mid-infrared,
    The Astrophysical Journal 825 (2016) 156 ( abstract )
  662. B. M. Giuliano, R. Martin-Domenech, R. M. Escribano, J. Manzano-Santamaria and G. M. Munoz Caro,
    Interstellar ice analogs: H2O ice mixtures with CH3OH and NH3 in the far-IR region,
    Astronomy & Astrophysics 592 (2016) A81 ( abstract )
  663. Lotfali Saghatforoush, Zeinab Khoshtarkib, Hassan Keypour, Mohammad Hakimi,
    Mononuclear, tetranuclear and polymeric cadmium(II) complexes with the 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine ligand: Synthesis, crystal structure, spectroscopic and DFT studies,
    Polyhedron 119 (2016) 160-174 ( abstract )
  664. Wen Qian et al.,
    Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study,
    Journal of Molecular Modeling 22 (2016) 9 ( abstract )
  665. Limin Chen et al.,
    Periodic density functional theory study of the high-pressure behavior of crystalline l-serine-l-ascorbic acid,
    Journal of Molecular Modeling 22 (2016) 19 ( abstract )
  666. Aijaz Rasool Chaudhry et al.,
    Optoelectronic properties of naphtho[2, 1-b:6, 5-b′]difuran derivatives for photovoltaic application: a computational study,
    Journal of Molecular Modeling 22 (2016) 248 ( abstract )
  667. Yinye Xu, Dongxu Li & Jinchun Xing,
    Absorption behavior of small biomolecules on carbon nanotube by density functional theory,
    Integrated Ferroelectrics 169 (2016) 58-63 ( abstract )
  668. Maria-Luisa Jimeno et al.,
    A theoretical and experimental NMR study of BODIPY 493/503: difluoro{2-[1-(3,5-dimethyl-2H-pyrrol-2-ylidene-N)ethyl]-3,5-dimethyl-1H-pyrrolato-N}boron,
    Magnetic Resonance in Chemistry 54 (2016) 684-688 ( abstract )
  669. Yanfeng Wang et al.,
    Simulation, fabrication, and application of transparent conductive Mo-doped ZnO film in a solar cell,
    Solar Energy Materials and Solar Cells 145 (2016) 171-179 ( abstract )
  670. Qasim Mahmood et al.,
    Transition from Diffusion-Controlled Intercalation into Extrinsically Pseudocapacitive Charge Storage of MoS2 by Nanoscale Heterostructuring,
    Advanced Energy Materials 6 (2016) 1501115 ( abstract )
  671. Souraya Goumri-Said, Rashid Ahmed, Mohammed Benali Kanoun,
    Density-functional theory study of high hydrogen content complex hydrides Mg(BH4)2 at low temperature,
    Renewable Energy 90 (2016) 114-119 ( abstract )
  672. Brian Gregoire et al.,
    Insights into the behaviour of biomolecules on the early Earth: The concentration of aspartate by layered double hydroxide minerals,
    Geochimica et Cosmochimica Acta 176 (2016) 239-258 ( abstract )
  673. Kideok D. Kwon, Aric G. Newton,
    Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential,
    Geochimica et Cosmochimica Acta 190 (2016) 100-114 ( abstract )
  674. Bjoern Wehinger et al.,
    Dynamical and elastic properties of MgSiO3 perovskite (bridgmanite),
    Geophysical Research Letters 43 (2016) 2568-2575 ( abstract )
  675. Zhihua Xiong et al.,
    Some thermodynamic properties of larnite (β-Ca2SiO4) constrained by high T/P experiment and/or theoretical simulation,
    American Mineralogist 101 (2016) 277-288 ( abstract )
  676. Xin Liu et al.,
    Thermodynamics of mixing in an isostructural solid solution: Simulation methodologies and application to the rutile-cassiterite system,
    American Mineralogist 101 (2016) 1197-1206 ( abstract )
  677. Lei Liu et al.,
    Effects of differential stress on the structure and Raman spectra of calcite from first-principles calculations,
    American Mineralogist 101 (2016) 1892-1897 ( abstract )
  678. Aric G. Newton, Kideok D. Kwon and Dae-Kyo Cheong,
    Edge Structure of Montmorillonite from Atomistic Simulations,
    Minerals 6 (2016) 25 ( abstract )
  679. Anniina Seppala, Eini Puhakka, Markus Olin,
    Effect of layer charge on the crystalline swelling of Na+, K+ and Ca2+ montmorillonites: DFT and molecular dynamics studies,
    Clay Minerals 51 (2016) 197-211 ( abstract )
  680. Jun Wang et al.,
    Dissolution and passivation mechanisms of chalcopyrite during bioleaching: DFT calculation, XPS and electrochemistry analysis,
    Minerals Engineering 98 (2016) 264-278 ( abstract )
  681. Qi-Jun Liu, Zheng-Tang Liu,
    Density functional theory study of nitrogen-induced magnetism in rutile TiO2,
    Materials Science in Semiconductor Processing 41 (2016) 257-260 ( abstract )
  682. Xian Wang et al.,
    Two novel Bi-based oxychloride photocatalysts: Synthesis, optical property and visible-light-responsive photocatalytic activity,
    Materials Science in Semiconductor Processing 41 (2016) 317-322 ( abstract )
  683. B. Ghebouli et al.,
    An ab initio study of the structural, elastic, electronic, optical properties and phonons of the double perovskite oxides Sr2AlXO6 (X=Ta, Nb, V),
    Materials Science in Semiconductor Processing 42 (2016) 405-412 ( abstract )
  684. Qingyang Fan et al.,
    Mechanical and electronic properties of Si, Ge and their alloys in P42/mnm structure,
    Materials Science in Semiconductor Processing 43 (2016) 187-195 ( abstract )
  685. Monisha Rastogi, Chris Bowen, H.S. Kushwaha, Rahul Vaish,
    First principles insights into improved catalytic performance of BaTiO3-graphene nanocomposites in conjugation with experimental investigations,
    Materials Science in Semiconductor Processing 51 (2016) 33-41 ( abstract )
  686. Lotfali Saghatforoush et al.,
    One-dimensional mercury(II) halide coordination polymers of 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine ligand: Synthesis, crystal structure, spectroscopic and DFT studies,
    Journal of Solid State Chemistry 233 (2016) 311-319 ( abstract )
  687. Qingyang Fan et al.,
    Prediction of novel phase of silicon and Si-Ge alloys,
    Journal of Solid State Chemistry 233 (2016) 471-483 ( abstract )
  688. Cheng-Yang Yue et al.,
    Unsaturated Mn complex decorated hybrid thioarsenates: Syntheses, crystal structures and physical properties,
    Journal of Solid State Chemistry 235 (2016) 183-192 ( abstract )
  689. Kewen Sun, Alexander P. Litvinchuk, Joshua Tapp, Angela Moller,
    Synthesis, crystal structures, magnetic properties, and lattice dynamics of Ba2XCu(OH)[V2O7] with X=Cl, Br,
    Journal of Solid State Chemistry 236 (2016) 69-77 ( abstract )
  690. Victor V. Atuchin et al.,
    Crystal growth and electronic structure of low-temperature phase SrMgF4,
    Journal of Solid State Chemistry 236 (2016) 89-93 ( abstract )
  691. Shujuan Han, Chunyan Bai, Bingbing Zhang, Zhihua Yang, Shilie Pan,
    Synthesis, structure and optical properties of two isotypic crystals, Na3MO4Cl (M=W, Mo),
    Journal of Solid State Chemistry 237 (2016) 14-18 ( abstract )
  692. Jun-ben Huang, Mamatrishat Mamat, Shilie Pan, Zhihua Yang,
    Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds,
    Journal of Solid State Chemistry 239 (2016) 30-35 ( abstract )
  693. Chang-Yu Meng et al.,
    Synthesis, structure, and characterization of two new bismuth(III) selenite/tellurite nitrates: [(Bi3O2)(SeO3)2](NO3) and [Bi(TeO3)](NO3),
    Journal of Solid State Chemistry 239 (2016) 46-52 ( abstract )
  694. Feng Sun, Li Wang, Constantinos C. Stoumpos,
    Synthesis, structure, and electronic structure calculation of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra,
    Journal of Solid State Chemistry 240 (2016) 61-66 ( abstract )
  695. Dongming Yan et al.,
    Effect of alkali cations on two-dimensional networks of two new quaternary thioarsenates (III) prepared by a facile surfactant-thermal method,
    Journal of Solid State Chemistry 241 (2016) 47-53 ( abstract )
  696. Qun Jing, Guang Yang, Juan Hou, Maozhu Sun, Haibin Cao,
    Positive and negative contribution to birefringence in a family of carbonates: A Born effective charges analysis,
    Journal of Solid State Chemistry 244 (2016) 69-74 ( abstract )
  697. Lina Jiao et al.,
    Electronic, elastic, and optical properties of monolayer BC2N,
    Journal of Solid State Chemistry 244 (2016) 120-128 ( abstract )
  698. Carla I. Nieto et al.,
    The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations,
    Structural Chemistry 27 (2016) 705-730 ( abstract )
  699. A. Li et al.,
    The catalytic mechanism of CO oxidation in AlAu6 clusters determined by density functional theory,
    Journal of Structural Chemistry 57 (2016) 54-64 ( abstract )
  700. E. S. Papulovskiy, A. A. Shubin, O. B. Lapina,
    First principles calculation of the stacking fault in (111) low-temperature metastable alumina,
    Journal of Structural Chemistry 57 (2016) 294-300 ( abstract )
  701. V. V. Terskikh, S. Pawsey, J. A. Ripmeester,
    High-field solid-state 35Cl NMR in selenium(IV) and tellurium(IV) hexachlorides,
    Journal of Structural Chemistry 57 (2016) 308-318 ( abstract )
  702. Jie Su, Li-ping Feng, Hai-xi Pan, Hong-cheng Lu, Zheng-tang Liu,
    Modulating the electronic properties of monolayer MoS2 through heterostructure with monolayer gray arsenic,
    Materials & Design 96 (2016) 257-262 ( abstract )
  703. Yong Pan, Jin Zhang, Chao Jin, Xiaoyang Chen,
    Influence of vacancy on structural and elastic properties of NbSi2 from first-principles calculations,
    Materials & Design 108 (2016) 13-18 ( abstract )
  704. Paul S. Nnamchi,
    First principles studies on structural, elastic and electronic properties of new Ti-Mo-Nb-Zr alloys for biomedical applications,
    Materials & Design 108 (2016) 60-67 ( abstract )
  705. Junyan Wu, Shuai Liu, Yongzhong Zhan, Meihua Yu,
    Ternary addition and site substitution effect on B2 RuHf-based intermetallics: A first-principles study,
    Materials & Design 108 (2016) 230-239 ( abstract )
  706. Zhuo Xu, Yangping Li, Zhengtang Liu,
    Controlling electronic and optical properties of layered SiC and GeC sheets by strain engineering,
    Materials & Design 108 (2016) 333-342 ( abstract )
  707. Hao Wu, Chengsong Zhang, Guohua Fan, Lin Geng, Guochao Wang,
    Origin of reduced anisotropic deformation in hexagonal close packed Ti-Al alloy,
    Materials & Design 111 (2016) 119-125 ( abstract )
  708. Ali Lokman, Zahidur Rahaman, Atikur Rahman, Afjalur Rahman,
    Pressure Effects on Structural, Elastic and Electronic Properties of MgRh Compound by Ab Initio Study,
    Materials Focus 5 (2016) 268-274 ( abstract )
  709. Shuai Liu, Chenghuang Tang, Yongzhong Zhan,
    Theoretical Prediction of Transition Metal Alloying Effects on the Lightweight TiAl Intermetallic,
    Metallurgical and Materials Transactions A 47 (2016) 1451-1459 ( abstract )
  710. Jinhuan Yao, Yanwei Li, Xuanhai Li, Xiaodong Zhu,
    First-Principles Study of the Geometric and Electronic Structures of Zinc Ferrite with Vacancy Defect,
    Metallurgical and Materials Transactions A 47 (2016) 3753-3760 ( abstract )
  711. Jiusan Xiao, Bo Jiang, Kai Huang, Shuqiang Jiao, Hongmin Zhu,
    Structural and Thermodynamic Properties of TiCxNyOz Solid Solution: Experimental Study and First-Principles Approaches,
    Metallurgical and Materials Transactions A 47 (2016) 4721-4731 ( abstract )
  712. Jin Xu, Qin-Fen Gu, Qian Li, Hu-Sheng Lu,
    Influence of Ti and La Additions on the Formation of Intermetallic Compounds in the Al-Zn-Si Bath,
    Metallurgical and Materials Transactions A 47 (2016) 6542-6554 ( abstract )
  713. S.-L. Shu, C.-Z. Tong, F. Qiu, Q. Zou & Q.-C. Jiang,
    Effects of ternary elements on the ductility of TiAl,
    Canadian Metallurgical Quarterly 55 (2016) 156-160 ( abstract )
  714. Yannan Zhou et al.,
    Enhanced visible-light-driven photocatalytic activity in yellow and black orthorhombic NaTaO3 nanocubes by surface modification and simultaneous N/Ta4+ co-doping,
    Journal of Colloid and Interface Science 461 (2016) 185-194 ( abstract )
  715. Rongan He, Jinfeng Zhang, Jiaguo Yu, Shaowen Cao,
    Room-temperature synthesis of BiOI with tailorable (0 0 1) facets and enhanced photocatalytic activity,
    Journal of Colloid and Interface Science 478 (2016) 201-208 ( abstract )
  716. Peng Wan, Zhilin Tian, Yixiu Luo, Bin Liu, and Jingyang Wang,
    Accurate Exploration of the Intrinsic Lattice Thermal Conductivity of Si2N2O by Combined Theoretical and Experimental Investigations,
    Journal of the American Ceramic Society 99 (2016) 988-995 ( abstract )
  717. Barbara Szpunar and Jerzy A. Szpunar,
    First-Principles Molecular Dynamics Studies of Oxygen Sublattice Melting in Thoria,
    Journal of the American Ceramic Society 99 (2016) 1494-1497 ( abstract )
  718. Yanchun Zhou, Huimin Xiang, Zhihai Feng, Zhongping Li,
    Electronic Structure and Mechanical Properties of NiB: A Promising Interphase Material for Future UHTCf/UHTC Composites,
    Journal of the American Ceramic Society 99 (2016) 2110-2119 ( abstract )
  719. Yanchun Zhou, Huimin Xiang,
    Al5BO9: A Wide Band Gap, Damage-Tolerant, and Thermal Insulating Lightweight Material for High-Temperature Applications,
    Journal of the American Ceramic Society 99 (2016) 2742-2751 ( abstract )
  720. Wen-Wu Dai, Zong-Yan Zhao,
    Defect Physics of BiOI as High Efficient Photocatalyst Driven by Visible Light,
    Journal of the American Ceramic Society 99 (2016) 3015-3024 ( abstract )
  721. Masanori Suzuki, Norimasa Umesaki, Toshihiro Okajima, Toshihiro Tanaka,
    Formation and Local Structure Analysis of High-Valence Chromium Ion in Dicalcium Silicate,
    Journal of the American Ceramic Society 99 (2016) 3151-3158 ( abstract )
  722. Wei-Wei Hu et al.,
    Preparation of Sr1−xCaxLiAl3N4:Eu2+ Solid Solutions and Their Photoluminescence Properties,
    Journal of the American Ceramic Society 99 (2016) 3273-3279 ( abstract )
  723. Shi-Yu Liu et al.,
    Composition- and Pressure-Induced Relaxor Ferroelectrics: First-Principles Calculations and Landau-Devonshire Theory,
    Journal of the American Ceramic Society 99 (2016) 3336-3342 ( abstract )
  724. Yuelei Bai et al.,
    DFT Predictions of Crystal Structure, Electronic Structure, Compressibility, and Elastic Properties of Hf–Al–C Carbides,
    Journal of the American Ceramic Society 99 (2016) 3449-3457 ( abstract )
  725. Wei Sun, Jiachen Liu, Huimin Xiang and Yanchun Zhou,
    A Theoretical Investigation on the Anisotropic Surface Stability and Oxygen Adsorption Behavior of ZrB2,
    Journal of the American Ceramic Society 99 (2016) 4113-4120 ( abstract )
  726. Bingtian Tu, Hao Wang, Xin Liu, Weimin Wang, Zhengyi Fu,
    Theoretical predictions of composition-dependent structure and properties of alumina-rich spinel,
    Journal of the European Ceramic Society 36 (2016) 1073-1079 ( abstract )
  727. Zhilin Tian, Liya Zheng, Zhaojin Li, Jialin Li, Jingyang Wang,
    Exploration of the low thermal conductivities of γ-Y2Si2O7, β-Y2Si2O7, β-Yb2Si2O7, and β-Lu2Si2O7 as novel environmental barrier coating candidates,
    Journal of the European Ceramic Society 36 (2016) 2813-2823 ( abstract )
  728. Yanchun Zhou, Xiaofei Wang, Huimin Xiang, Zhihai Feng, Guigen Wang,
    Theoretical prediction, preparation, and mechanical properties of YbB6, a candidate interphase material for future UHTCf/UHTC composites,
    Journal of the European Ceramic Society 36 (2016) 3571-3579 ( abstract )
  729. Zhifeng Huang, Zhihao Wang, Fei Chen, Qiang Shen, Lianmeng Zhang,
    Band structures and optical properties of Al-doped α-Si3N4: theoretical and experimental studies,
    Ceramics International 42 (2016) 3681-3686 ( abstract )
  730. Kan Luo et al.,
    Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)xCa1-xB6 solid solution: A first principles study,
    Ceramics International 42 (2016) 6632-6639 ( abstract )
  731. Structural analysis of layered Li2MnO3-LiMO2 (M=Ni1/3Mn1/3Co1/3, Ni1/2Mn1/2) cathode materials by Rietveld refinement and first-principles calculations,
    Ceramics International 42 (2016) 8537-8544 ( abstract )
  732. Jun Yang et al.,
    Electronic structure, anisotropic elastic and thermal properties of monoclinic Ca2Nb2O7,
    Ceramics International 42 (2016) 9426-9432 ( abstract )
  733. Changlong Tan, Dan Sun, Dianshuang Xu, Xiaohua Tian, Yuewu Huang,
    Tuning electronic structure and optical properties of ZnO monolayer by Cd doping,
    Ceramics International 42 (2016) 10997-11002 ( abstract )
  734. Lilin Lu et al.,
    Structures and mechanical properties of Fe- and Cr-incorporated β-Si5AlON7: First-principles study,
    Ceramics International 42 (2016) 11924-11929 ( abstract )
  735. A. Siva Sesha Reddy et al.,
    Structural and electrical properties of zinc tantalum borate glass ceramic,
    Ceramics International 42 (2016) 17269-17282 ( abstract )
  736. Xian Zhang, Wen-Hua Gui, Qingfeng Zeng, Qichao Chen,
    Vibrational and dielectric properties of AlN: A first-principles study,
    Ceramics International 42 (2016) 18828-18832 ( abstract )
  737. X.-K. Qian, H.-Y. Wu, H.-P. Zhu, S.-H. Ma, T. Jiang,
    First-Principles Study of a New Higher-Order MAX Phase of Ti5Al2C3,
    Journal of Ceramic Science and Technology 7 (2016) 47-52 ( abstract )
  738. Liang Sun et al.,
    Structural, bonding, anisotropic mechanical and thermal properties of Al4SiC4 and Al4Si2C5 by first-principles investigations,
    Journal of Asian Ceramic Societies 4 (2016) 289-298 ( abstract )
  739. Mingqiang Li, Zhongxiao Zhang, Xiaojiang Wu, Junjie Fan,
    Quantum chemistry mechanism study on preventing slag-bonding via modifying the material surface properties,
    Asia-Pacific Journal of Chemical Engineering 11 (2016) 874-883 ( abstract )
  740. B.D.C. Bell et al.,
    The influence of alloying elements on the corrosion of Zr alloys,
    Corrosion Science 105 (2016) 36-43 ( abstract )
  741. Mehmet Simsek,
    Electro-optical properties of the perfect reflector material: Poly(3-thiophene boronic acid) semiconducting polymer,
    Polymer Engineering & Science 56 (2016) 707-714 ( abstract )
  742. Yong Li et al.,
    Microscopic Mechanism of Tin-Cobalt Alloy Negative Material During Li-Absorption,
    Chemical Engineering Transactions 51 (2016) 301-306 ( abstract )
  743. Dianwu Zhou, Shaohua Xu, Li Peng & Jinshui Liu,
    Laser lap welding quality of steel/aluminum dissimilar metal joint and its electronic simulations,
    The International Journal of Advanced Manufacturing Technology 86 (2016) 2231-2242 ( abstract )
  744. Yong Li et al.,
    Thermal Stability of the Mg2Ni-Based Hydrogen Storage Alloy Doped Ti Element,
    International Journal of Heat and Technology 34 (2016) 245-250 ( abstract )
  745. S. Kazmierski, T. Pawlak, A. Jeziorna, M. J. Potrzebowski,
    Modern solid state NMR techniques and concepts in structural studies of synthetic polymers,
    Polymers for Advanced Technologies 27 (2016) 1143-1155 ( abstract )
  746. Bettina Baumgartner, Michael J. Bojdys, Philipp Skrinjar and Miriam M. Unterlass,
    Design Strategies in Hydrothermal Polymerization of Polyimides,
    Macromolecular Chemistry and Physics 217 (2016) 485-500 ( abstract )
  747. Jonathan J. Bean, Keith P. McKenna,
    Origin of differences in the excess volume of copper and nickel grain boundaries,
    Acta Materialia 110 (2016) 246-257 ( abstract )
  748. Ying-Qi Li et al.,
    Remarkable Improvements in Volumetric Energy and Power of 3D MnO2 Microsupercapacitors by Tuning Crystallographic Structures,
    Advanced Functional Materials 26 (2016) 1830-1839 ( abstract )
  749. Weizhai Bao, Dawei Su, Wenxue Zhang, Xin Guo and Guoxiu Wang,
    3D Metal Carbide@Mesoporous Carbon Hybrid Architecture as a New Polysulfide Reservoir for Lithium-Sulfur Batteries,
    Advanced Functional Materials 26 (2016) 8746-8756 ( abstract )
  750. T. Pakornchote, T. Bovornratanaraks, S. Vannarat, U. Pinsook,
    Strong influence of off-site symmetry positions of hydrogen atoms in ScH3 hcp phases,
    Solid State Communications 225 (2016) 48-55 ( abstract )
  751. Lingyan Du, Zhiming Wu, Shibin Li, Zheng Hu, Yadong Jiang,
    First-principles calculations of properties for chalcogen (S, Se, Te) doped silicon,
    Solid State Communications 226 (2016) 1-4 ( abstract )
  752. Ya-Ning Lin et al.,
    Elastic and thermodynamic properties of Fe3Ga from first-principles calculations,
    Solid State Communications 230 (2016) 43-48 ( abstract )
  753. N. Tunghathaithip, T. Pakornchote, N. Phaisangittisakul, T. Bovornratanaraks, U. Pinsook,
    Pressure effects on hydrogen atoms near the metal plane in the HCP phase of rare-earth metal trihydrides,
    Solid State Communications 231-232 (2016) 48-52 ( abstract )
  754. Y.L. Su, Q.Y. Zhang, J.J. Zhao,
    First-principles study on the physical properties of a layered ZnO with hexagonal α-BN structure,
    Solid State Communications 233 (2016) 41-45 ( abstract )
  755. Hui Li, Zhenjun Wang, Guodong Sun, Pengfei Yu, Wenxue Zhang,
    First-principles study on the structural, elastic and electronic properties of Ti2SiN under high pressure,
    Solid State Communications 237-238 (2016) 24-27 ( abstract )
  756. Liu Jun, Yang Xiao-Lan, Kang Wei,
    Research on new rare-earth half-metallic ferromagnets X0.75Eu0.25O (X=Ca, Sr and Ba) based on the first-principles calculations,
    Solid State Communications 242 (2016) 11-15 ( abstract )
  757. Wen-Peng Wang et al.,
    High-pressure behavior of solid nitrobenzene: Combined Raman spectroscopy and DFT-D calculations study,
    Solid State Communications 242 (2016) 63-67 ( abstract )
  758. Liyuan Qin, Jinping Li, Songhe Meng, Hantao Lu, Takami Tohyama,
    A small shoulder of optical absorption in polycrystalline HfO2 by LDA+U approach,
    Solid State Communications 244 (2016) 28-32 ( abstract )
  759. L.Y. Wang, X.T. Wang, R.K. Guo, T.T. Lin, G.D. Liu,
    Electronic and magnetic properties of Cr-Mn-Ni-Al compound with LiMgPdSb-type structure,
    Solid State Communications 244 (2016) 38-42 ( abstract )
  760. Zhen-Long Lv, Hong-Ling Cui, Hui Wang, Xiao-Hong Li, Guang-Fu Ji,
    Study of the vibrational, dielectric and infrared properties of CdSiP2 via first principles,
    Solid State Communications 246 (2016) 88-93 ( abstract )
  761. Jinping Li, Songhe Meng, Liyuan Qin, Hantao Lu,
    First-principles study of electronic structure, optical and phonon properties of α-zRw2O8,
    Solid State Communications 247 (2016) 58-63 ( abstract )
  762. Yike Kong et al.,
    Optoelectronic properties of Mg doping GaN nanowires,
    Optical and Quantum Electronics 48 (2016) 493 ( abstract )
  763. Si-Hao Xia, Lei Liu, Yike Kong, Yu Diao,
    Influences of Mg doping and N vacancy on the optoelectronic properties of GaN nanowires,
    Optical and Quantum Electronics 48 (2016) 494 ( abstract )
  764. Michael Fischer,
    DFT-based evaluation of porous metal formates for the storage and separation of small molecules,
    Microporous and Mesoporous Materials 219 (2016) 249-257 ( abstract )
  765. Zilin Meng et al.,
    Simultaneous arsenate and alkali removal from alkaline wastewater by in-situ formation of Zn-Al layered double hydroxide,
    Microporous and Mesoporous Materials 227 (2016) 137-143 ( abstract )
  766. A. Shyichuk, G. Meinrath, S. Lis,
    Pairs of Ln(III) dopant ions in crystalline solid luminophores: an ab initio computational study,
    Journal of Rare Earths 34 (2016) 820-827 ( abstract )
  767. A. Benmakhlouf, A. Bentabet, A. Bouhemadou, A. Benghia,
    Prediction of half-metallic properties for the AMnSe2 (A=Rb, Cs) compounds from first-principle calculations,
    Journal of Magnetism and Magnetic Materials 399 (2016) 179-184 ( abstract )
  768. Tufan Roy, Aparna Chakrabarti,
    Possibility of martensite transition in Pt-Y-Ga (Y=Cr, Mn, and Fe) system: An ab-initio calculation of the bulk mechanical, electronic and magnetic properties,
    Journal of Magnetism and Magnetic Materials 401 (2016) 929-937 ( abstract )
  769. X.T. Wang, T.T. Lin, H. Rozale, X.F. Dai, G.D. Liu,
    Robust half-metallic properties in inverse Heusler alloys composed of 4d transition metal elements: Zr2RhZ (Z=Al, Ga, In),
    Journal of Magnetism and Magnetic Materials 402 (2016) 190-195 ( abstract )
  770. A. Benmakhlouf et al.,
    Structural, half-metallic magnetism and elastic properties of the KMnQ2 (Q=O, S, Se, Te) chalcogenides from first-principles calculations,
    Journal of Magnetism and Magnetic Materials 408 (2016) 199-205 ( abstract )
  771. Xiaotian Wang et al.,
    Origin of d0 half-metallic characteristic in DO3-type XO3 (X=Li, Na, K and Rb) compounds,
    Journal of Magnetism and Magnetic Materials 412 (2016) 95-101 ( abstract )
  772. S. W. Fan et al.,
    Electronic structures and magnetism for carbon doped CdSe: Modified Becke-Johnson density functional calculations,
    Journal of Magnetism and Magnetic Materials 414 (2016) 10-13 ( abstract )
  773. Hongzhi Luo et al.,
    FCC Fe2NiSi prepared by mechanical alloying and stabilization effect of L21B disorder on BCC Heusler structure,
    Journal of Magnetism and Magnetic Materials 419 (2016) 485-489 ( abstract )
  774. L. Feng et al.,
    Possible martensitic transformation in Heusler alloy Mn2PdSn from first principles,
    Journal of Magnetism and Magnetic Materials 419 (2016) 543-546 ( abstract )
  775. Ma Xinguo et al.,
    Effect of relaxation on the energetics and electronic structure of clean Ag3PO4(111) surface,
    Journal of Semiconductors 37 (2016) 033001 ( abstract )
  776. A. Kasprzhitskii, G. Lazorenko, V. Yavna, Ph. Daniel,
    DFT theoretical and FT-IR spectroscopic investigations of the plasticity of clay minerals dispersions,
    Journal of Molecular Structure 1109 (2016) 97-105 ( abstract )
  777. Jian Yang, Jihua Huang, Dongyu Fan, Shuhai Chen, Xingke Zhao,
    Structural, mechanical, thermo-physical and electronic properties of η'-(CuNi)6Sn5 intermetallic compounds: First-principle calculations,
    Journal of Molecular Structure 1112 (2016) 53-62 ( abstract )
  778. Han Qin, Qi-Jun Liu, Rui-Qing Chai, Fu-Sheng Liu, Zheng-Tang Liu,
    Electronic properties and chemical bondings of C-H-N-O compounds,
    Journal of Molecular Structure 1116 (2016) 236-255 ( abstract )
  779. R. Escamilla et al.,
    First-principles study of the structural, elastic, vibrational, thermodynamic and electronic properties of the Mo2B intermetallic under pressure,
    Journal of Molecular Structure 1125 (2016) 350-357 ( abstract )
  780. Song Wang, Miao Jiang, Lihong Gao, Zhuang Ma and Fuchi Wang,
    Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4,
    Materials 9 (2016) 55 ( abstract )
  781. Chieh-Cheng Chen and Hsuan-Chung Wu,
    Electronic Structure and Optical Property Analysis of Al/Ga-Codoped ZnO through First-Principles Calculations,
    Materials 9 (2016) 164 ( abstract )
  782. Qingyang Fan et al.,
    Si96: A New Silicon Allotrope with Interesting Physical Properties,
    Materials 9 (2016) 284 ( abstract )
  783. Qingyang Fan, Changchun Chai, Qun Wei and Yintang Yang,
    The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide,
    Materials 9 (2016) 333 ( abstract )
  784. Qingyang Fan, Changchun Chai, Qun Wei and Yintang Yang,
    Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties,
    Materials 9 (2016) 427 ( abstract )
  785. Mengjiang Xing, Binhua Li, Zhengtao Yu and Qi Chen,
    A Reinvestigation of a Superhard Tetragonal sp3 Carbon Allotrope,
    Materials 9 (2016) 484 ( abstract )
  786. Qun Wei, Quan Zhang and Meiguang Zhang,
    Crystal Structures and Mechanical Properties of Ca2C at High Pressure,
    Materials 9 (2016) 570 ( abstract )
  787. Hsuan-Chung Wu, Hsing-Hao Chen and Yu-Ren Zhu,
    Effects of Al-Impurity Type on Formation Energy, Crystal Structure, Electronic Structure, and Optical Properties of ZnO by Using Density Functional Theory and the Hubbard-U Method,
    Materials 9 (2016) 647 ( abstract )
  788. Changlong Tan, Dan Sun, Xiaohua Tian and Yuewu Huang,
    First-Principles Investigation of Phase Stability, Electronic Structure and Optical Properties of MgZnO Monolayer,
    Materials 9 (2016) 877 ( abstract )
  789. Xun Liu et al.,
    Phase transition and equation of state of paratellurite (TeO2) under high pressure,
    Materials Research Express 3 (2016) 076206 ( abstract )
  790. Santosh Singh and Madhvendra Nath Tripathi,
    Enhanced optoelectronic property of ZnO under negative pressure condition: a first-principles study,
    Materials Research Express 3 (2016) 086301 ( abstract )
  791. H Men,
    An ab initio study on atomic and electronic structures of two-dimensional Al3Ti at Al/TiB2 interface,
    Materials Research Express 3 (2016) 096502 ( abstract )
  792. Xiu Shang, Jiang Shen and Fuyang Tian,
    A first-principles study of the tetragonal and hexagonal R2Al (R = Cr, Zr, Nb, Hf, Ta) phases,
    Materials Research Express 3 (2016) 106503 ( abstract )
  793. Yuanyuan Kong, Yonghua Duan, Lishi Ma and Runyue Li,
    Phase stability, elastic anisotropy and electronic structure of cubic MAl2 (M = Mg, Ca, Sr and Ba) Laves phases from first-principles calculations,
    Materials Research Express 3 (2016) 106505 ( abstract )
  794. Guohong Zou, Chensheng Lin, Hyung Gu Kim, Hongil Jo and Kang Min Ok,
    Rb2Na(NO3)3: A Congruently Melting UV-NLO Crystal with a Very Strong Second-Harmonic Generation Response,
    Crystals 6 (2016) 42 ( abstract )
  795. Ioana Sovago et al.,
    Properties of the Sodium Naproxen-Lactose-Tetrahydrate Co-Crystal upon Processing and Storage,
    Molecules 21 (2016) 509 ( abstract )
  796. Hui Huang et al.,
    First-Principles Study on the Structural Stability and Segregation Behavior of γ-Fe/Cr2N Interface with Alloying Additives M (M = Mn, V, Ti, Mo, and Ni),
    Metals 6 (2016) 156 ( abstract )
  797. Wen-Wu Dai and Zong-Yan Zhao,
    Electronic Structure and Optical Properties of BiOI as a Photocatalyst Driven by Visible Light,
    Catalysts 6 (2016) 133 ( abstract )
  798. Amira Siai, Karima Horchani-Naifer, Patricia Haro-Gonzalez, Mokhtar Ferid,
    Effects of the preparation processes on structural, electronic, and optical properties of LaHoO3,
    Materials Research Bulletin 76 (2016) 179-186 ( abstract )
  799. Jian Liu,
    Synthesis, crystal structure and optical properties of a new nocentrosymmetric borate: Ba7(BO3)3F5,
    Materials Research Bulletin 81 (2016) 114-118 ( abstract )
  800. Yaqin Liu et al.,
    Synthesis, structure and properties of nonlinear optical crystal Li(H2O)4B(OH)4.2H2O,
    Materials Research Bulletin 83 (2016) 423-427 ( abstract )
  801. M. Mangir Murshed et al.,
    Thermal expansion modeling of framework-type Na[AsW2O9] and K[AsW2O9],
    Materials Research Bulletin 84 (2016) 273-282 ( abstract )
  802. Ahmed Gueddouh, Bachir Bentria, Ibn Khaldoun Lefkaier, Yahia Bourourou,
    Effect of spin polarization on the structural properties and bond hardness of FexB (x = 1, 2, 3) compounds first-principles study],
    Bulletin of Materials Science 39 (2016) 1427-1434 ( abstract )
  803. Xudong Zhang, Feng Wang, Zhijie Li, Wei Jiang,
    Phase stability, elastic and electronic properties of Cr2TiAlC2: A new ordered layered ternary carbide,
    Materials Letters 185 (2016) 389-391 ( abstract )
  804. J. Liu, X.F. Fan, C.Q. Sun, W. Zhu,
    Transparent conductivity modulation of ZnO by group-IVA doping,
    Chemical Physics Letters 649 (2016) 78-83 ( abstract )
  805. Yoshiki Matsui, Teruyasu Mizoguchi,
    First principles calculation of oxygen K edge absorption spectrum of acetic acid: Relationship between the spectrum and molecular dynamics,
    Chemical Physics Letters 649 (2016) 92-96 ( abstract )
  806. A. Jianhao Shi, B. Xuechao Li, C. Rundong Wan, D. Chongyan Leng, E. Ying Lei,
    Hybrid density functional studies of C-anion-doped anatase TiO2,
    Chemical Physics Letters 650 (2016) 19-28 ( abstract )
  807. Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielinska-Pisklak, Iwona Wawer,
    Effects of structural differences on the NMR chemical shifts in cinnamic acid derivatives: Comparison of GIAO and GIPAW calculations,
    Chemical Physics Letters 653 (2016) 35-41 ( abstract )
  808. Jiri Czernek, Jiri Brus,
    On the predictions of the 11B solid state NMR parameters,
    Chemical Physics Letters 655-656 (2016) 66-70 ( abstract )
  809. H.L. Tao, L. Lin, Z.H. Zhang, M. He, B. Song,
    Electronic and magnetic properties of a new diluted magnetic semiconductor Li(Zn,TM)As (TM:V, Cr, Mn, Fe, Co and Ni),
    Chemical Physics Letters 657 (2016) 39-43 ( abstract )
  810. Hongping Li et al.,
    Metallic impurities induced electronic transport in WSe2: First-principle calculations,
    Chemical Physics Letters 658 (2016) 83-87 ( abstract )
  811. Yingying Wang, Dongju Zhang, Peng Liu, Chengbu Liu,
    Reexamination of CO formation during formic acid decomposition on the Pt(1 1 1) surface in the gas phase,
    Chemical Physics Letters 658 (2016) 207-209 ( abstract )
  812. Xian-Shun Lv et al.,
    Growth and characterization of Ba3InB9O18 single crystals,
    Chemical Physics Letters 660 (2016) 136-142 ( abstract )
  813. Sihao Xia, Lei Liu, Yike Kong, Yu Diao,
    A DFT study on NEA GaN photocathode with an ultrathin n-type Si-doped GaN cap layer,
    Chemical Physics Letters 663 (2016) 90-96 ( abstract )
  814. Jiri Czernek, Jiri Brus,
    The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates,
    Chemical Physics Letters 666 (2016) 22-27 ( abstract )
  815. Jia Zhou, Yang Li, Xiaohong Wu, Wei Qin,
    Modulating the Electronic and Optical Properties of Tetragonal ZnSe Monolayers by Chalcogen Dopants,
    ChemPhysChem 17 (2016) 1993-1998 ( abstract )
  816. Xiaozhou Li, Lukas Tapmeyer, Michael Bolte, Jacco van de Streek,
    Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR Crystallography,
    ChemPhysChem 17 (2016) 2496-2502 ( abstract )
  817. Stanislav L. Veinberg et al.,
    14N Solid-State NMR Spectroscopy of Amino Acids,
    ChemPhysChem 17 (2016) 4011-4027 ( abstract )
  818. Jun Zhou, Weiwei Fan, Qiang Zhou, Kai Wu, Yonghong Cheng,
    DFT studies of electronic structure and dielectric properties in layered perovskite LaSrAlO4,
    Journal of Computational Electronics 15 (2016) 466-472 ( abstract )
  819. Bingyi Song et al.,
    Study on azeotropic point of Pb-Sb alloys by ab-initio molecular dynamic simulation and vacuum distillation,
    Vacuum 125 (2016) 209-214 ( abstract )
  820. Zhao Jiang, Tao Fang,
    Dissociation mechanism of H2O on clean and oxygen-covered Cu (112) surfaces: A theoretical study,
    Vacuum 128 (2016) 252-258 ( abstract )
  821. Kaining Ding, Yihua Lin, Mengyue Huang,
    The enhancement of NO detection by doping strategies on monolayer MoS2,
    Vacuum 130 (2016) 146-153 ( abstract )
  822. Alfonso Pedone,
    Recent advances in solid-state NMR computational spectroscopy: The case of alumino-silicate glasses,
    International Journal of Quantum Chemistry 116 (2016) 1520-1531 ( abstract )
  823. Geoffrey Tse and Dapeng Yu,
    The first principle study of electronic and optical properties in rhombohedral BiAlO3,
    Modern Physics Letters B 30 (2016) 1650006 ( abstract )
  824. Yan Wang et al.,
    Skin-depth lattice strain, core-level trap depression and valence charge polarization of Al surfaces,
    Modern Physics Letters B 30 (2016) 1650037 ( abstract )
  825. Hongshan Li, Yong Cao, Shenggang Zhou, Peixian Zhu, Jingchuan Zhu,
    Site preferences and effects of X (X = Mn, Fe, Co, Cu) on the properties of NiAl: A first-principles study,
    Modern Physics Letters B 30 (2016) 1650133 ( abstract )
  826. Kai Liang, Hui Zhao,
    First-principles study of electronic and optical properties of Sr2ZnN2 under pressure,
    Modern Physics Letters B 30 (2016) 1650139 ( abstract )
  827. Yifen Zhao, Decong Li, and Zuming Liu,
    A DFT study of pressure-induced phase transitions, structural and electronic properties of Cu2ZnSnS4,
    Modern Physics Letters B 30 (2016) 1650176 ( abstract )
  828. Hongyan Liu, Yushan Li, Fuyang Tian, Getian Li,
    Influence of main-group element on half-metallic properties in half-Heusler compound,
    Modern Physics Letters B 30 (2016) 1650206 ( abstract )
  829. Meng Zhao et al.,
    An effective and efficient approach to p-type AlN by Be2:O codoping from first-principles calculations,
    Modern Physics Letters B 30 (2016) 1650257 ( abstract )
  830. Yonghong Hu, Caixia Mao, Shengli Zhang, Bo Cai,
    Pressure-dependent structural, electronic and optical properties of ZnO with native defect: A first-principles study,
    Modern Physics Letters B 30 (2016) 1650275 ( abstract )
  831. Yaping Han, Qiang Fu, Qingrun Hou, Wenzhi Wu Ultrafast dynamics of MnSi1.7 film studied by pump–probe technique,
    Modern Physics Letters B 30 (2016) 1650282 ( abstract )
  832. D. H. Ji et al.,
    Regulatory band gap of vacancy at the B sites in CH3NH3Pb1−xI3 perovskite,
    Modern Physics Letters B 30 (2016) 1650294 ( abstract )
  833. Sihao Xia, Lei Liu, Honggang Wang, Meishan Wang, Yike Kong,
    Theoretical study for heterojunction surface of NEA GaN photocathode dispensed with Cs activation,
    Modern Physics Letters B 30 (2016) 1650339 ( abstract )
  834. Haifeng Shi et al.,
    Effects of nonmetal doping on electronic structures of NaNbO3 based on hybrid density functional calculation,
    Modern Physics Letters B 30 (2016) 1650350 ( abstract )
  835. Xueke Wu, Weiqi Huang†, Zhongmei Huang, Chaojie Qin, Yanlin Tang,
    The energy band structure of Si and Ge nanolayers,
    Modern Physics Letters B 30 (2016) 1650402 ( abstract )
  836. Xue-Fei Wang, Jing-Jie Ma, Zhao-Yong Jiao,
    Phase stability, mechanical properties and lattice thermal conductivity of Ti2(AlxSn1−x)C solid solutions: A DFT study,
    Modern Physics Letters B 30 (2016) 1650413 ( abstract )
  837. Mingliang Wang, Zhe Chen, Dong Chen, Cunjuan Xia, Yi Wu,
    Structural, elastic and thermodynamic properties of A15-type compounds V3X (X = Ir, Pt and Au) from first-principles calculations,
    Modern Physics Letters B 30 (2016) 1650414 ( abstract )
  838. Haifeng Shi, Changping Zhou, Chengliang Zhang, Enjia Ye,
    Anions (N,S) mono-doping and co-doping influences on electronic structures and optical properties of InNbO4,
    International Journal of Modern Physics B 30 (2016) 1650060 ( abstract )
  839. M. A. Ali, M. Roknuzzaman, M. T. Nasir, A. K. M. A. Islam, S. H. Naqib,
    Structural, elastic, electronic and optical properties of Cu3MTe4 (M=Nb,Ta) sulvanites - An ab initio study,
    International Journal of Modern Physics B 30 (2016) 1650089 ( abstract )
  840. C. Xu, Q. Li, C. M. Liu, M. Y. Duan and H. K. Wang,
    Structural stabilities, elastic and electronic properties of chromium tetraboride from first-principles calculations,
    International Journal of Modern Physics B 30 (2016) 1650098 ( abstract )
  841. Chun Ying et al.,
    Structural optimization and physical properties of TcB3 and MoB3 at high-pressure: First-principles,
    International Journal of Modern Physics B 30 (2016) 1650131 ( abstract )
  842. Yike Kong, Lei Liu, Sihao Xia, Honggang Wang and Meishan Wang,
    First-principle study on electronic structure and optical properties of GaN nanowires with different cross-sections,
    International Journal of Modern Physics B 30 (2016) 1650136 ( abstract )
  843. Lifei Du and Huiling Du,
    Ab-initio study of structural, electronic and thermodynamic properties of Ba2YTaO6,
    International Journal of Modern Physics B 30 (2016) 1650164 ( abstract )
  844. Md. Afjalur Rahman, Md. Zahidur Rahaman, Md. Atikur Rahman,
    The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study,
    International Journal of Modern Physics B 30 (2016) 1650199 ( abstract )
  845. Sihao Xia, Lei Liu, Yike Kong, Honggang Wang, Meishan Wang,
    A first-principles study of the effects of different Al constituents on Ga1−xAlxN nanowires,
    International Journal of Modern Physics B 30 (2016) 1650217 ( abstract )
  846. M. A. Ali, A. K. M. A. Islam, N. Jahan, S. Karimunnesa,
    First-principles study of SnO under high pressure,
    International Journal of Modern Physics B 30 (2016) 1650228 ( abstract )
  847. Ning Wei, Xuefei Wang, Xuzhong Zuo,
    The mechanical and thermodynamic properties of ZrAl2 under pressure from first-principles investigation,
    International Journal of Modern Physics C 27 (2016) 1650001 ( abstract )
  848. Qingyang Fan et al.,
    A New Phase of GaN,
    Journal of Chemistry (2016) 8612892 ( abstract )
  849. Fuda Guo, Junyan Wu, Shuai Liu, and Yongzhong Zhan,
    The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations,
    Advances in Condensed Matter Physics (2016) 2536945 ( abstract )
  850. Li-Ming Yang, Thomas Frauenheim, and Eric Ganz,
    Properties of the Free-Standing Two-Dimensional Copper Monolayer,
    Journal of Nanomaterials (2016) 8429510 ( abstract )
  851. Zhuo Xu, Yangping Li, Zhengtang Liu, Chenxi Li,
    Dependence of electronic and optical properties of multilayer SiC and GeC on stacking sequence and external electric field,
    Physica E: Low-dimensional Systems and Nanostructures 79 (2016) 198-205 ( abstract )
  852. Shuang-Shuang Guo, Xiu-Mei Wei, Jian-Min Zhang, Gang-Qiang Zhu, Wan-Jin Guo,
    Optical and electronic properties of SO2 molecule adsorbed on Si-doped (8, 0) boron nitride nanotube,
    Physica E: Low-dimensional Systems and Nanostructures 83 (2016) 365-371 ( abstract )
  853. Giyeol Bae, Noejung Park, Wanjun Park,
    Formation of Intercalation Path for Oxygen Through Imperfections in Graphene on Metal Substrate: A Density Functional Theory Study,
    Journal of Nanoscience and Nanotechnology 16 (2016) 11992-11996 ( abstract )
  854. Yong Yi et al.,
    First-principles study of point defects in CePO4 monazite,
    Journal of Nuclear Materials 482 (2016) 170-174 ( abstract )
  855. Sandra D. Taylor, Brian A. Powell, Udo Becker,
    Influence of the goethite (α-FeOOH) surface on the stability of distorted PuO2 and PuO2-x phases,
    Radiochimica Acta 104 (2016) 821-841 ( abstract )
  856. M.H. Samat et al.,
    Hubbard U calculations on optical properties of 3d transition metal oxide TiO2,
    Results in Physics 6 (2016) 891-896 ( abstract )
  857. Elba Xochitiotzi-Flores et al.,
    On the structure of meso-substituted F-BODIPYs and their assembly in molecular crystals: An experimental-theoretical approach,
    Journal of Organometallic Chemistry 805 (2016) 148-157 ( abstract )
  858. Ricardo Corona-Sanchez et al.,
    Structural and morphological studies of meso-ethylcarbazole F-BODIPY thin films,
    Monatshefte fur Chemie 147 (2016) 1915-1923 ( abstract )
  859. Xinye Wang, Yaji Huang, Zhaoping Zhong, Zhigang Pan, Changqi Liu,
    Theoretical investigation of cadmium vapor adsorption on kaolinite surfaces with DFT calculations,
    Fuel 166 (2016) 333-339 ( abstract )
  860. Zhengbo Jiao et al.,
    Fe/W Co-Doped BiVO4 Photoanodes with a Metal–Organic Framework Cocatalyst for Improved Photoelectrochemical Stability and Activity,
    ChemSusChem 9 (2016) 2824-2831 ( abstract )
  861. Xu Zhang, Xudong Zhao, Dihua Wu, Yu Jing, Zhen Zhou,
    MnPSe3 Monolayer: A Promising 2D Visible-Light Photohydrolytic Catalyst with High Carrier Mobility,
    Advanced Science 3 (2016) 1600062 ( abstract )
  862. Xiaona Li et al.,
    Bi2S3 in-situ formed in molten S environment stabilized sulfur cathodes for high-performance lithium-sulfur batteries,
    Journal of Power Sources 329 (2016) 379-386 ( abstract )
  863. Cheng-Kai Yang et al.,
    Insights into the inner structure of high-nickel agglomerate as high-performance lithium-ion cathodes,
    Journal of Power Sources 331 (2016) 487-494 ( abstract )
  864. Ahmed M. Hafez, Abdallah F. Zedan, Siham Y. AlQaradawi, Noha M. Salem, Nageh K. Allam,
    Computational study on oxynitride perovskites for CO2 photoreduction,
    Energy Conversion and Management 122 (2016) 207-214 ( abstract )
  865. Hai-Kuan Dong, Ming-Biao Li, Guo-Quan Qi, Xiao-Ming Xiu and Li-Bin Shi,
    The structural phase transition and phase stability of TiO2 (P42/nmc) under high pressure from first-principles calculations,
    Physica Scripta 91 (2016) 015701 ( abstract )
  866. C.-G. Ma et al.,
    Ab Initio Calculations of the Structural, Electronic and Elastic Properties of the MZN2 (M = Be, Mg; Z = C, Si) Chalcopyrite Semiconductors,
    Science of Advanced Materials 8 (2016) 466-475 ( abstract )
  867. Wenwu Zhong et al.,
    Dependence of Electronic and Optical Properties of Zinc Oxide on Hydrostatic Pressure,
    Science of Advanced Materials 8 (2016) 1112-1115 ( abstract )
  868. Geoffrey Tse and Dapeng Yu,
    First Principle Study: Electronic Properties of Graphene on Boron Phosphide,
    Journal of Nanoelectronics and Optoelectronics 11 (2016) 334-338 ( abstract )
  869. Geoffrey Tse, Dapeng Yu,
    The Structural, Electronic, Optical and Elastic Properties of ε-Type Gallium Selenide: A First Principle Study,
    Journal of Nanoelectronics and Optoelectronics 11 (2016) 561-567 ( abstract )
  870. Hongxia Bu, Mingwen Zhao, Hongcai Zhou, Yanling Du,
    Unusual electronic and mechanical properties of sodium chlorides at high pressures,
    Physics Letters A 380 (2016) 1556-1561 ( abstract )
  871. Yi-Lin Lu, Shengjie Dong, Wei Zhou, Hui Zhao, Ping Wu,
    Nonmagnetic 2p-block elements (B, C, N, and O)-doped AgCl for potential halide spintronic applications: A first-principles perspective,
    Physics Letters A 380 (2016) 2968-2973 ( abstract )
  872. Haibo Xiao et al.,
    First-principles study of martensitic transformation and magnetic properties of carbon doped Ni–Mn–Sn Heusler alloys,
    Physics Letters A 380 (2016) 3414-3420 ( abstract )
  873. Y.F. Li, Y.C. Ding, B. Xiao, Y.H. Cheng,
    Anisotropic electrical and lattice transport properties of ordered quaternary phases Cr2TiAlC2 and Mo2TiAlC2: A first principles study,
    Physics Letters A 380 (2016) 3748-3755 ( abstract )
  874. Yuepeng Xin, Yuexing Ma, Hongzhi Luo, Fanbin Meng, Heyan Liu,
    Magnetic properties and atomic ordering of BCC Heusler alloy Fe2MnGa ribbons,
    Physica B: Condensed Matter 489 (2016) 51-55 ( abstract )
  875. Chaker Bouzidi, Karima Horchani-Naifer, Zied Khadraoui, Habib Elhouichet, Mokhtar Ferid,
    Synthesis, characterization and DFT calculations of electronic and optical properties of CaMoO4,
    Physica B: Condensed Matter 497 (2016) 34-38 ( abstract )
  876. Zhaobo Zhou, Xiaolong Zhou, Kunhua Zhang,
    Structural, phase stability, electronic, elastic properties and hardness of IrN2 and zinc blende IrN: First-principles calculations,
    Physica B: Condensed Matter 503 (2016) 141-146 ( abstract )
  877. Fahima Arab et al.,
    Phase stability, mechanical and thermodynamic properties of orthorhombic and trigonal MgSiN2: an ab initio study,
    Phase Transitions 89 (2016) 480-513 ( abstract )
  878. Jie-Shi Chen, Chun Yu, Hao Lu & Jun-Mei Chen,
    Theoretical study on the phase stability, elasticity, hardness and electronic structures of Ni–P compounds,
    Phase Transitions 89 (2016) 1078-1089 ( abstract )
  879. Heping Cheng, Zhimeng Huang & Tunan Chen,
    Electronic structure and optical properties of α-RDX crystal under pressure from first-principles calculations,
    Molecular Physics 114 (2016) 1931-1938 ( abstract )
  880. Kesheng Shen, Guangrui Jia, Xianzhou Zhang & Zhaoyong Jiao,
    The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1−x)4 alloys: density functional calculations,
    Molecular Physics 114 (2016) 2948-2957 ( abstract )
  881. Rongqing Zhao et al.,
    Incorporation of manganese complexes into thioarsenates(V), displaying a new structural motif,
    Journal of Coordination Chemistry 69 (2016) 3726-3734 ( abstract )
  882. Kun V. Tian et al.,
    Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study,
    Journal of Non-Crystalline Solids 451 (2016) 138-145 ( abstract )
  883. A. Bedjaoui, A. Bouhemadou & S. Bin-Omran,
    Structural, elastic and thermodynamic properties of tetragonal and orthorhombic polymorphs of Sr2GeN2: an ab initio investigation,
    High Pressure Research 36 (2016) 198-219 ( abstract )
  884. Qiong Wu, Dong Xiang, Guolin Xiong, Weihua Zhu, Heming Xiao,
    Coupling of temperature with pressure induced initial decomposition mechanisms of two molecular crystals: An ab initio molecular dynamics study,
    Journal of Chemical Sciences 128 (2016) 695-705 ( abstract )
  885. G. Vaitheeswaran, N. Yedukondalu, B. Moses Abraham,
    Structural, vibrational and bonding properties of hydro-nitrogen solids under high pressure: An ab-initio study,
    Journal of Chemical Sciences 128 (2016) 1631-1639 ( abstract )
  886. Neetu Singh, Prabhat Kumar Singh, Anuradha Shukla, Satyendra Singh, Poonam Tandon,
    Synthesis and Characterization of Nanostructured Magnesium Oxide: Insight from Solid-State Density Functional Theory Calculations,
    Journal of Inorganic and Organometallic Polymers and Materials 26 (2016) 1413-1420 ( abstract )
  887. Hironori Nishihara, Tsuyoshi Maeda, Akio Shigemi and Takahiro Wada,
    First-principles study of defect formation in the photovoltaic semiconductor Cu2SnS3 for comparison with Cu2ZnSnS4 and CuInSe2,
    Japanese Journal of Applied Physics 55 (2016) 04ES08 ( abstract )
  888. Tsuyoshi Maeda, Weiyan Gong and Takahiro Wada,
    Crystallographic and optical properties and band structures of CuInSe2, CuIn3Se5, and CuIn5Se8 phases in Cu-poor Cu2Se-In2Se3 pseudo-binary system,
    Japanese Journal of Applied Physics 55 (2016) 04ES15 ( abstract )
  889. Norio Saito et al.,
    Theoretical and experimental determination of the crystal structures of cesium-molybdenum chloride,
    Japanese Journal of Applied Physics 55 (2016) 075502 ( abstract )
  890. Toshitaka Kubo, Hideo Orita and Hisakazu Nozoye,
    Surface structures of rutile TiO2(114),
    Japanese Journal of Applied Physics 55 (2016) 115505 ( abstract )
  891. Esther Orisakwe, Remi Marchal, Bruno Fontaine, Regis Gautier, Jean-François Halet,
    Structural and electronic structures of alkaline-earth transition metal oxynitride perovskites,
    Journal of the Ceramic Society of Japan 124 (2016) 1056-1062 ( abstract )
  892. Daichi Minami, Tokuteru Uesugi, Yorinobu Takigawa, Kenji Higashi,
    Effect of Alloying Element X on Transformation Strains and Phase Stabilities between α'' and β Ti-Nb-X (X = Al, Sn, Zr, Ta) Ternary Alloys from First-Principles Calculations,
    Materials Transactions 57 (2016) 263-268 ( abstract )
  893. Z.M. Zhao, J.F. Wan, J.N. Wang,
    Ab-Initio Study of Electronic Structure of Martensitic Twin Boundary in Ni2MnGa Alloy,
    Materials Transactions 57 (2016) 477-480 ( abstract )
  894. Weilin Yao et al.,
    Synthesis, oxygen permeability, and structural stability of BaCo0.7Fe0.3-xZrxO3-δ ceramic membranes,
    Journal of Membrane Science 504 (2016) 251-262 ( abstract )
  895. G. F. Li, H. Z. Zheng, X. Y. Shu, P. Peng,
    Structural stability of characteristic interface for NiTi/Nb Nanowire: First-Principle study,
    Metals and Materials International 22 (2016) 69-74 ( abstract )
  896. Yong Tan, Haizhong Zheng, Guifa Li, Lingling Xiong, Ping Peng,
    Cohesive mechanism of the FeCr/Ni Interface: A first-principles study,
    Metals and Materials International 22 (2016) 75-80 ( abstract )
  897. K. A. Ivanov, E. I. Girshova, M. A. Kaliteevski, S. J. Clark, A. J. Gallant,
    Anharmonic Bloch oscillations of electrons in electrically biased superlattices,
    Semiconductors 50 (2016) 1463-1468 ( abstract )
  898. Jing Guo, Benkang Chang, Honggang Wang, Meishan Wang,
    Near-infrared photocathode In0.53Ga0.47As doped with zinc: A first principle study,
    Optik 127 (2016) 1268-1271 ( abstract )
  899. Fatima Elhamra, Said Lakel, H. Meradji,
    Pressure effect on the structural, electronic, optical and elastic properties of Zn0.75Be0.25O from first-principles calculations,
    Optik 127 (2016) 1754-1761 ( abstract )
  900. Zhao Jin et al.,
    First-priniciple study of electrical and optical properties of (Al,Sn) co-doped ZnO,
    Optik 127 (2016) 1988-1992 ( abstract )
  901. T. Shen et al.,
    First principles calculations of magnetic, electronic and optical properties of (Mn-Fe) co-doped SrTiOr3,
    Optik 127 (2016) 3055-3058 ( abstract )
  902. Said Lakel, Farid Okbi, H. Meradji,
    Optical and electronic properties of BxAl1-xP alloys: A first principles study,
    Optik 127 (2016) 3755-3761 ( abstract )
  903. Yue Lu et al.,
    Influence of Ca2+, Ba2+ ions on the structure and luminescent properties of Ce3+ doped strontium chlorine aluminate blue phosphor,
    Optik 127 (2016) 4625-4629 ( abstract )
  904. Yike Kong, Lei Liu, Sihao Xia,
    Research on electronic structure and optical properties of Ga0.75Al0.25N with vacancy defects,
    Optik 127 (2016) 8662-8669 ( abstract )
  905. Ali Benghia, Tahar Dahame, Bachir Bentria,
    First principle calculation of physical properties of barium based chalcogenides BaM4S7 (M = Ga, Al); a DFT, DFT-D and hybrid functional HSE06 study,
    Optical Materials 54 (2016) 269-275 ( abstract )
  906. Muchun Jin, Benkang Chang, Jing Guo, Hongchang Cheng,
    Theoretical study on electronic and optical properties of Zn-doped In0.25Ga0.75As photocathodes,
    Optical Review 23 (2016) 84-91 ( abstract )
  907. A. Pawlukojc, L. Hetmanczyk,
    INS, DFT and temperature dependent IR studies on dynamical properties of acetylcholine chloride,
    Vibrational Spectroscopy 82 (2016) 37-43 ( abstract )
  908. Joanna Hetmanczyk, Lukasz Hetmanczyk,
    Raman light scattering, infrared absorption and neutron scattering studies of the phase transition and reorientational dynamics of H2O ligands and ClO4- anions in [Ca(H2O)4](ClO4)2,
    Vibrational Spectroscopy 83 (2016) 26-35 ( abstract )
  909. Joanna Hetmanczyk, Lukasz Hetmanczyk, Anna Migdal-Mikuli, Edward Mikuli,
    Vibrational and reorientational dynamics, crystal structure and solid-solid phase transition studies in [Ca(H2O)6]Cl2 supported by theoretical (DFT) calculations,
    Journal of Raman Spectroscopy 47 (2016) 591-601 ( abstract )
  910. Min Wang et al.,
    Temperature-dependent Raman spectroscopic studies of microstructure present in dipotassium molybdate crystals and their melts,
    Journal of Raman Spectroscopy 47 (2016) 1259-1265 ( abstract )
  911. Qi-Jun Liu, Han Qin and Zheng-Tang Liu,
    A Density Functional Theory Study of Codoping Characteristics of Sulfur with Alkaline Earth in Delafossite CuAlO2,
    Communications in Theoretical Physics 65 (2016) 527-530 ( abstract )
  912. Li Zhang, X. T. Wang, H. Rozale, Jian-wei Lu, Li-ying Wang,
    Half-Metallicity and Tetragonal Deformation of Ti2RhAl, Ti2RhGa, and Ti2RhIn: A First-Principle Study,
    Journal of Superconductivity and Novel Magnetism 29 (2016) 349-356 ( abstract )
  913. H. Z. Li, Yong-chun Gao, X. T. Wang, Li-ying Wang,
    Prediction of the Half-Metallic Properties of Zr2VZ (Z = Si, Ge, Sn, and Pb) Heusler Alloys Based on Density Functional Theory,
    Journal of Superconductivity and Novel Magnetism 29 (2016) 493-500 ( abstract )
  914. B. S. Chen, C. Wang, Y. Z. Li, C. X. Wang, X. Y. Guan,
    Magnetic Properties, Possible Martensitic Transformation, and Elastic Properties of Heusler Alloy Fe2NiSb from First-Principles Calculations,
    Journal of Superconductivity and Novel Magnetism 29 (2016) 1019-1024 ( abstract )
  915. Xiao-Ping Wei, You-He Zhou, Ya-Ling Zhang,
    First-Principles Study the Electronic and Thermodynamic Properties for CoBi3 Superconductor,
    Journal of Superconductivity and Novel Magnetism 29 (2016) 1203-1211 ( abstract )
  916. R. J. Pan et al.,
    Electron-Counting Rule in Half-Metallic Heusler Compounds,
    Journal of Superconductivity and Novel Magnetism 29 (2016) 1963-1968 ( abstract )
  917. Huiyu Yan, Yanrui Guo, Qinggong Song, Yifei Chen, Yihua Shi,
    Electronic Structure and Magnetic Interactions in Ti-Doped and Ti-VO-Co-Doped β-Ga2O3 from First-Principles Calculations,
    Journal of Superconductivity and Novel Magnetism 29 (2016) 2607-2613 ( abstract )
  918. T. Song, S. W. Fan, R. G. Wang, L. Q. Pan,
    Magnetism and Electronic Structures of Carbon-Doped CdTe: by Modified Becke-Johnson Method Calculation,
    Journal of Superconductivity and Novel Magnetism 29 (2016) 3175-3179 ( abstract )
  919. Zhi Ren et al.,
    Influence of L21B Disorder on the Spin-Gapless Semiconductor Character in Quaternary Heusler Alloys CoFeMnSi and CoFeVSi,
    Journal of Superconductivity and Novel Magnetism 29 (2016) 3181-3186 ( abstract )
  920. Atikur Rahman, Afjalur Rahman, Zahidur Rahaman,
    First-Principles Calculations of Structural, Electronic and Optical Properties of HfZn2,
    Journal of Advanced Physics 5 (2016) 354-358 ( abstract )
  921. Xu Bin et al.,
    Sc-Decorated WS2 Nanoribbons as Hydrogen Storage Media,
    Chinese Physics Letters 33 (2016) 016802 ( abstract )
  922. Hu Jian-Fen, Feng Lin, Zhang Wen-Xing, Li Yong and Lu Ya-Xin,
    Detection of DNA Bases Using Fe Atoms and Graphene,
    Chinese Physics Letters 33 (2016) 017901 ( abstract )
  923. Hong Wu and Feng Li,
    First-Principles Calculation on Geometric, Electronic and Optical Properties of Fully Fluorinated Stanene: a Large-Gap Quantum Spin Hall Insulator,
    Chinese Physics Letters 33 (2016) 067101 ( abstract )
  924. Li Guan et al.,
    Contribution of Surface Defects to the Interface Conductivity of SrTiO3/LaAlO3,
    Chinese Physics Letters 33 (2016) 087301 ( abstract )
  925. Ning Xu, Jian-Fu Li, Bo-Long Huang, Bao-Lin Wang,
    A new family of sp3-hybridized carbon phases,
    Chinese Physics B 25 (2016) 016103 ( abstract )
  926. Han Zhang et al.,
    Bandgap narrowing in the layered oxysulfide semiconductor Ba3Fe2O5Cu2S2: Role of FeO2 layer,
    Chinese Physics B 25 (2016) 026101 ( abstract )
  927. Qing-Yun Xiong, Qi-Xia Shen, Rui-Zi Li, Jiang Shen, Fu-Yang Tian,
    First-principle investigation on the thermodynamics of X2N2O (X= C, Si, Ge) compounds,
    Chinese Physics B 25 (2016) 026501 ( abstract )
  928. Xianglong Li et al.,
    Boron diffusion in bcc-Fe studied by first-principles calculations,
    Chinese Physics B 25 (2016) 036601 ( abstract )
  929. Wen-Liu Zhou, Zong-Yan Zhao,
    Electronic structures of efficient MBiO3 (M = Li, Na, K, Ag) photocatalyst,
    Chinese Physics B 25 (2016) 037102 ( abstract )
  930. Xiao-Jiao San, Bai Han, Jing-Geng Zhao,
    Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene,
    Chinese Physics B 25 (2016) 037305 ( abstract )
  931. R Parvin, F Parvin, M S Ali and A K M A Islam,
    Band structure, Fermi surface, elastic, thermodynamic, and optical properties of AlZr3, AlCu3, and AlCu2Zr: First-principles study,
    Chinese Physics B 25 (2016) 083101 ( abstract )
  932. M A Ali, M T Nasir, M R Khatun, A K M A Islam and S H Naqib,
    An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc2AlC MAX compound,
    Chinese Physics B 25 (2016) 103102 ( abstract )
  933. M A Hadi and M S Ali,
    New ordered MAX phase Mo2TiAlC2: Elastic and electronic properties from first-principles,
    Chinese Physics B 25 (2016) 107103 ( abstract )
  934. T. Chihi, M. Fatmi, B. Ghebouli, M.A. Ghebouli,
    Ab initio study of the parent (BCC) and martensitic (HCP) phases of nonferrous Ti, Zr, and Hf metals,
    Chinese Journal of Physics 54 (2016) 127-134 ( abstract )
  935. Yuhang Zhang, Changchun Chai, Qingyang Fan, Yintang Yang, Mengjiang Xing,
    Mechanical and electronic properties of Si-Ge alloy in Cmmm structure,
    Chinese Journal of Physics 54 (2016) 298-307 ( abstract )
  936. Chaoxian Liang, Changchun Chai, Qingyang Fan, Yintang Yang, Mengjiang Xing,
    Elastic and electronic properties of M585 carbon under pressure,
    Chinese Journal of Physics 54 (2016) 398-407 ( abstract )
  937. Lu Tan, Changchun Chai, Qingyang Fan, Yintang Yang,
    Mechanical and electronic properties of C–Si alloys in the P2221 structure,
    Chinese Journal of Physics 54 (2016) 700-710 ( abstract )
  938. T. Chihi, M. Fatmi,
    Structural, elastic, electronic and optical properties of black phosphorus, TiP and VP; ab initio study,
    Chinese Journal of Physics 54 (2016) 734-743 ( abstract )
  939. Rana M. Arif Khalil,
    Structural and dynamical properties of graphite by incorporating dispersion correction: An ab-initio study,
    Chinese Journal of Physics 54 (2016) 890-894 ( abstract )
  940. Chen Peng-Yuan, Zhang Lin, Zhu Shun-Guan, Cheng Guang-Bin,
    Intermolecular Interactions, Thermodynamic Properties, Detonation Performance, and Sensitivity of TNT/CL-20 Cocrystal Explosive,
    Chinese Journal of Structural Chemistry 35 (2016) 246-256 ( abstract )
  941. Chen ZhiQian, Hu Meng, Li ChunMei, Li Feng,
    Electronic structures, elastic and optical properties of M2O5 (M = V, Nb, Ta),
    Science China Materials 59 (2016) 265-278 ( abstract )
  942. Bo Cai et al.,
    A promising two-dimensional channel material: monolayer antimonide phosphorus,
    Science China Materials 59 (2016) 648-656 ( abstract )
  943. Ruishen Meng et al.,
    Design of graphene-like gallium nitride and WS2/WSe2 nanocomposites for photocatalyst applications,
    Science China Materials 59 (2016) 1027-1036 ( abstract )
  944. YanYao Zhang, Xi Liu, ZhiHua Xiong, ZhiGang Zhang,
    Compressional behavior of MgCr2O4 spinel from first-principles simulation,
    Science China Earth Sciences 59 (2016) 989-996 ( abstract )
  945. Liu Yong et al.,
    Correlation Between the Body Color of YAlO3 and Its Defect Equilibrium,
    Chinese Journal of Inorganic Chemistry 32 (2016) 491-498 ( abstract )
  946. Ai-min Hao, Jing Bai, Shao-hua Luo and Xi-wei Qi,
    First Principles Investigation of Electronic Property and High Pressure Phase Stability of SmN,
    Chinese Journal of Chemical Physics 529 (2016) 219-222 ( abstract )
  947. Huanfeng Zhu et al.,
    Regulation of the magnetic behavior by adjusting oxygen stoichiometry in ZrOx film,
    Chinese Optics Letters 14 (2016) 113101 ( abstract )
  948. Di Wu, Wan-tang Fu, Yong Li, Chun-xu Wang, Jing-lin Tang,
    Phase Stability, Elastic, Thermo-physical and Electronic Properties of Hexa-(Mo, Cr, W)2C from First-principles Calculations,
    Journal of Iron and Steel Research, International 23 (2016) 1096-1103 ( abstract )
  949. Run-yue Li, Yong-hua Duan,
    Electronic structures and thermodynamic properties of HfAl3 in L12, D022 and D023 structures,
    Transactions of Nonferrous Metals Society of China 26 (2016) 2404-2412 ( abstract )
  950. Li Ji-Hong, Lin Chang-Feng, Qin Wu, Xiao Xian-Bin, Wei Li,
    Synergetic Effect of Mercury Adsorption on the Catalytic Decomposition of CO over Perfect and Reduced Fe2O3[001] Surface,
    Acta Physico-Chimica Sinica 32 (2016) 2717-2723 ( abstract )
  951. Uttam Kumar Chowdhury, Md. Atikur Rahman, Md. Afjalur Rahman, M.T.H. Bhuiyan, Md. Lokman Ali,
    Ab initio study on structural, elastic, electronic and optical properties of cuprate based superconductor,
    Cogent Physics 3 (2016) 1231361 ( abstract )
  952. Md. Afjalur Rahman et al.,
    First principles investigation of structural, elastic, electronic and optical properties of ABi2O6 (A = Mg, Zn) with trirutile-type structure,
    Cogent Physics 3 (2016) 1265779 ( abstract )
  953. Uttam Kumar Chowdhury, Md. Atikur Rahman, Md. Afjalur Rahman, M.T.H. Bhuiyan,
    Ab-initio study on structural, elastic, electronic and optical properties of iron-based superconductor,
    Cogent Physics 3 (2016) 1265779 ( abstract )
  954. Zhen Jiao et al.,
    Electronic and Mechanical Properties of Tetragonal Nb2Al Under High Pressure: First-Principles Calculations,
    Brazilian Journal of Physics 46 (2016) 213-219 ( abstract )
  955. Yasemin O. Ciftci,
    Electronic structure and elastic properties of AgZn under pressure from first-principles calculations,
    Canadian Journal of Physics 94 (2016) 328-333 ( abstract )
  956. Zainab N. Jaf, Zhong-Tao Jiang, Hussein A. Miran, Mohammednoor Altarawneh,
    Thermo-elastic and optical properties of molybdenum nitride,
    Canadian Journal of Physics 94 (2016) 902-912 ( abstract )
  957. Deepa Sharma, Neena Jaggi,
    Vibrational spectra and phonon dispersion analysis of a single-walled zigzag carbon nanotube: A first principles study,
    Canadian Journal of Physics 94 (2016) 1112-1118 ( abstract )
  958. Sherif Nour et al.,
    Oxygen-17 NMR spectroscopy of water molecules in solid hydrates,
    Canadian Journal of Chemistry 94 (2016) 189-197 ( abstract )
  959. Su-Qin Zhou, Yang-Yang Wu, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju,
    Oxygen adsorption and diffusion on an Al(111) surface and subsurface: a theoretical study,
    Canadian Journal of Chemistry 94 (2016) 541-546 ( abstract )
  960. Qingyang Fan et al.,
    The Elastic Anisotropic and Thermodynamic Properties of I4mm-B3C,
    Acta physica Polonica A 129 (2016) 103-108 ( abstract )
  961. Mengjiang Xing, Binhua Li, Zhengttao Yu and Qi Chen,
    Elastic Anisotropic and Thermodynamic Properties of I-4m2-BCN,
    Acta physica Polonica A 129 (2016) 1124-1130 ( abstract )
  962. O. Boubaker and B. Said,
    Investigation on Mechanical Properties of Mn3Sb Intermetallic Compound,
    Acta physica Polonica A 130 (2016) 33-35 ( abstract )
  963. F. Zegrar, S. Boucetta and B. Othmani,
    High Pressure Behaviour of Elastic and Mechanical Properties of NiGa Intermetallic Compound,
    Acta physica Polonica A 130 (2016) 471-474 ( abstract )
  964. Guohao Wu, S.K. Zheng, Xiaobing Yan,
    Electronic and optical properties of Mn-S co-doped anatase TiO2 from first-principles calculations,
    Materials Science-Poland 34 (2016) 38-44 ( abstract )
  965. Zhi Ren, Yang Liu, Songtao Li, Xiaohong Zhang, Heyan Liu,
    Site preference and electronic structure of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb): a theoretical study,
    Materials Science-Poland 34 (2016) 251-259 ( abstract )
  966. Zheng Zhang, Qiang Zhao, Yang Li, Xiao-Ping Ouyang,
    Electronic structure and optical properties of CsI, CsI(Ag), and CsI(Tl),
    Journal of the Korean Physical Society 68 (2016) 1069-1074 ( abstract )
  967. Weibin Zhang et al.,
    First-principles calculation the electronic structure and the optical properties of Mn-decorated g-C3N4 for photocatalytic applications,
    Journal of the Korean Physical Society 69 (2016) 1445-1449 ( abstract )
  968. Yaming Fan et al.,
    Density functional theory study on Hg removal mechanisms of Cu-impregnated activated carbon prepared by simplified method,
    Korean Journal of Chemical Engineering 33 (2016) 2869-2877 ( abstract )
  969. Jong Wan Lee,
    Defect States of Zr-, Ru-, Si- and Ge-doped MgO Calculated by Using First-Principles Method for Auger Neutralization,
    New Physics: Sae Mulli 66 (2016) 1354-1358 ( abstract )
  970. S. Aydin, Y. O. Ciftci, Y. Mogulkoc, A. Tatar,
    Effect of pressure on structural, electronic, mechanical and optical properties of ruthenium diboride with oP12-type structure,
    Indian Journal of Physics 90 (2016) 767-779 ( abstract )
  971. S. Bourahla, S. Kouadri Moustefai, M. A. Ghebouli,
    Electronic and optical properties of NH4NO3 and NaNO3: an ab initio study,
    Indian Journal of Physics 90 (2016) 861-867 ( abstract )
  972. M. Kamruzzaman et al.,
    A comparative study based on the first principles calculations of ATiO3 (A = Ba, Ca, Pb and Sr) perovskite structure,
    Indian Journal of Physics 90 (2016) 1105-1113 ( abstract )
  973. Qingyang Fan,
    Structural, anisotropic and thermodynamic properties of boron carbide: First principles calculations,
    Indian Journal of Pure & Applied Physics 54 (2016) 227-235 ( abstract )
  974. M. A. Ali, M. S. Ali, M. M. Uddin,
    Structural, elastic, electronic and optical properties of metastable MAX phase Ti5SiC4 compound,
    Indian Journal of Pure & Applied Physics 54 (2016) 386-390 ( abstract )
  975. Shukai Zheng,
    First-principles calculations of Ca/F co-doped anatase TiO2,
    Kuwait Journal of Science 43 (2016) 162-171 ( abstract )
  976. Yong Lu et al.,
    Thermodynamic analysis and dynamics simulation on reaction of Al2O and AlCl2 with carbon under vacuum,
    Journal of Central South University 23 (2016) 286-292 ( abstract )
  977. Z. Ren, Y. Liu, S. Li, X. Zhang, G. Liu,
    Electronic structure and possible martensitic transformation in Mn2RhIn alloy,
    Optoelectronics and Advanced Materials-Rapid Communications 10 (2016) 262-267 ( abstract )
  978. Tao Shen et al.,
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