BIOVIA Materials Studio

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CASTEP Scientific References - 2014

  1. Shahrouz Amini et al.,
    Textured fluorapatite bonded to calcium sulphate strengthen stomatopod raptorial appendages,
    Nature Communications 5 (2014) 3187 ( abstract )
  2. K. Ogata et al.,
    Revealing lithium-silicide phase transformations in nano-structured silicon-based lithium ion batteries via in situ NMR spectroscopy,
    Nature Communications 5 (2014) 3217 ( abstract )
  3. T.C. Asmara et al.,
    Mechanisms of charge transfer and redistribution in LaAlO3/SrTiO3 revealed by high-energy optical conductivity,
    Nature Communications 5 (2014) 3663 ( abstract )
  4. Jing Hui He, Wei Mao, Guo Qin Xu & Eng Soon Tok,
    Orbital resolution of molecules covalently attached to a clean semiconductor surface,
    Nature Communications 5 (2014) 3721 ( abstract )
  5. Sangen Zhao et al.,
    Beryllium-free Li4Sr(BO3)2 for deep-ultraviolet nonlinear optical applications,
    Nature Communications 5 (2014) 4019 ( abstract )
  6. Li Zhu, Hanyu Liu, Chris J. Pickard, Guangtian Zou & Yanming Ma,
    Reactions of xenon with iron and nickel are predicted in the Earth's inner core,
    Nature Chemistry 6 (2014) 644-648 ( abstract )
  7. Erika Davies et al.,
    Citrate bridges between mineral platelets in bone,
    Proceedings of the National Academy of Sciences USAs 111 (2014) E1354-E1363 ( abstract )
  8. Xiao-Li Yuan, Mi-An Xue, Wen Chen, Tian-Qing An,
    Concentration-dependent crystal structure, elastic constants and electronic structure of ZrxTi1-x alloys under high pressure,
    Frontiers of Physics 9 (2014) 219-225 ( abstract )
  9. Bo Zhu, Yan Cheng, Zhen-Wei Niu, Meng Zhou, Min Gong,
    LDA+U calculation of structural and thermodynamic properties of Ce2O3,
    Frontiers of Physics 9 (2014) 483-489 ( abstract )
  10. E.L. Albuquerque et al.,
    DNA-based nanobiostructured devices: The role of quasiperiodicity and correlation effects,
    Physics Reports 535 (2014) 139-209 ( abstract )
  11. Bartomeu Monserrat, N. D. Drummond, Chris J. Pickard, and R. J. Needs,
    Electron-Phonon Coupling and the Metallization of Solid Helium at Terapascal Pressures,
    Physical Review Letters 112 (2014) 055504 ( abstract )
  12. Anna Gleizer, Giovanni Peralta, James R. Kermode, Alessandro De Vita, and Dov Sherman,
    Dissociative Chemisorption of O2 Inducing Stress Corrosion Cracking in Silicon Crystals,
    Physical Review Letters 112 (2014) 115501 ( abstract )
  13. Sam Azadi, Bartomeu Monserrat, W. M. C. Foulkes, and R. J. Needs,
    Dissociation of High-Pressure Solid Molecular Hydrogen: A Quantum Monte Carlo and Anharmonic Vibrational Study,
    Physical Review Letters 112 (2014) 165501 ( abstract )
  14. Anthony M. Reilly and Alexandre Tkatchenko,
    Aspirin's Quantum of Solace,
    Physical Review Letters 113 (2014) 055701 ( abstract )
  15. Hao Yang, Jian-Lan Liu, Lan-Cheng Zhou and Xiao-Ming Ren,
    Experimental and theoretical investigation of the magnetic and photoconductive nature of a novel two-dimensional, mixed-valence bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate molecular solid,
    Inorganic Chemistry Frontiers 1 (2014) 426-433 ( abstract )
  16. Xue-Li Cao, Fang Kong, Chun-Li Hu and Jiang-Gao Mao,
    A series of novel mercury(I) selenites and tellurites containing SOJT Mo6+ cations,
    Inorganic Chemistry Frontiers 1 (2014) 761-768 ( abstract )
  17. P. Vajeeston and H. Fjellvag,
    Revised electronic structure, Raman and IR studies of AB2H2 and ABCH (A = Sr, Ba; B = Al, Ga; C = Si, Ge) phases,
    RSC Advances 4 (2014) 22-31 ( abstract )
  18. Da Li et al.,
    High-pressure close-packed structure of boron,
    RSC Advances 4 (2014) 203-207 ( abstract )
  19. Payam Kaghazchi,
    Carbon-induced Ru nanorod formation,
    RSC Advances 4 (2014) 1646-1649 ( abstract )
  20. Dong Hyen Chung et al.,
    The effect of the stacking fault on the diffusion of chemisorbed hydrogen atoms inside few-layered graphene,
    RSC Advances 4 (2014) 9223-9228 ( abstract )
  21. Qiong Wu, Weihua Zhu and Heming Xiao,
    Pressure-induced hydrogen transfer and polymerization in crystalline furoxan,
    RSC Advances 4 (2014) 15995-16004 ( abstract )
  22. Mikaela Lindgren and Itai Panas,
    On the fate of hydrogen during zirconium oxidation by water: effect of oxygen dissolution in α-Zr,
    RSC Advances 4 (2014) 11050-11058 ( abstract )
  23. Kun Wang et al.,
    Structural prediction, analysis and decomposition mechanism of solid M(NH2BH3)n (M = Mg, Ca and Al),
    RSC Advances 4 (2014) 14624-14632 ( abstract )
  24. Q. G. Jiang, Z. M. Ao, S. Li and Z. Wen,
    Density functional theory calculations on the CO catalytic oxidation on Al-embedded graphene,
    RSC Advances 4 (2014) 20290-20296 ( abstract )
  25. Xue-Sheng Ye, Zhi-Gang Shao, Hongbo Zhao, Lei Yanga and Cang-Long Wang,
    Intrinsic carrier mobility of germanene is larger than graphene's: first-principle calculations,
    RSC Advances 4 (2014) 21216-21220 ( abstract )
  26. Siyang Luo, Lei Kang, Zheshuai Lin and Chuangtian Chen,
    K3MoPO7: the first molybdenum phosphate with edge-sharing MoO6 octahedra and PO4 tetrahedra,
    RSC Advances 4 (2014) 27122-27125 ( abstract )
  27. Li Wang et al.,
    Site occupations of Zn in AgInSe2-based chalcopyrites responsible for modified structures and significantly improved thermoelectric performance,
    RSC Advances 4 (2014) 33897-33904 ( abstract )
  28. Liang Qiao et al.,
    First-principles investigations on the adsorption and diffusion of carbon atoms on the surface and in the subsurface of Co (111) related to the growth of graphene,
    RSC Advances 4 (2014) 34237-34243 ( abstract )
  29. Zhi-Gang Duan, Zong-Yan Zhao and Pei-Zhi Yang,
    Electronic structure and optical properties of Si-O-N compounds with different crystal structures,
    RSC Advances 4 (2014) 36485-36493 ( abstract )
  30. Xue-Sheng Ye, Zhi-Gang Shao, Hongbo Zhao, Lei Yangb and Cang-Long Wang,
    Electronic and optical properties of silicene nanomeshes,
    RSC Advances 4 (2014) 37998-38003 ( abstract )
  31. N. Xu, J. F. Li, B. L. Huang and B. L. Wang,
    Polycrystalline boron nitride constructed from hexagonal boron nitride,
    RSC Advances 4 (2014) 38589-38593 ( abstract )
  32. Ji Zheng Duan et al.,
    First principles investigation of point defect-related properties in Ti2AlN,
    RSC Advances 4 (2014) 42014-42021 ( abstract )
  33. L. L. Wang, M. Zhao and Q. Jiang,
    Phase stability and elastic properties of (W0.5Al0.5)C phase with a novel NiAs-type structure,
    RSC Advances 4 (2014) 42585-42590 ( abstract )
  34. He Sun, Haobo Sun, Wei Wang, Handong Jiao and Shuqiang Jiao,
    Fe4[Fe(CN)6]3: a cathode material for sodium-ion batteries,
    RSC Advances 4 (2014) 42991-42995 ( abstract )
  35. Xiaobin Hao, Qiang Wang, Debao Li, Riguang Zhang and Baojun Wang,
    The adsorption and dissociation of methane on cobalt surfaces: thermochemistry and reaction barriers,
    RSC Advances 4 (2014) 43004-43011 ( abstract )
  36. Xin Ge, Chenxi Luo, Chao Qian, Zhiping Yu and Xinzhi Chen,
    RANEYi® nickel-catalyzed reductive N-methylation of amines with paraformaldehyde: theoretical and experimental study,
    RSC Advances 4 (2014) 43195-43203 ( abstract )
  37. XiaoYu Chong, YeHua Jiang, Rong Zhou and Jing Feng,
    Electronic structures mechanical and thermal properties of V-C binary compounds,
    RSC Advances 4 (2014) 44959-44971 ( abstract )
  38. Hui Yang, Chun-Li Hu, Jun-Ling Song and Jiang-Gao Mao,
    β-BaGa[B4O8(OH)](H2O) and Ba4Ga[B10O18(OH)5](H2O): new barium galloborates featuring unusual [B4O8(OH)]5- and [B10O18(OH)5]11- clusters,
    RSC Advances 4 (2014) 45258-45265 ( abstract )
  39. Qiong Wu, Weihua Zhu and Heming Xiao,
    Comparative DFT- and DFT-D-based molecular dynamics studies of pressure effects in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene at room temperature,
    RSC Advances 4 (2014) 53149-53156 ( abstract )
  40. Zheng Wang et al.,
    A new 12L-hexagonal perovskite Cs4Mg3CaF12: structural transition derived from the partial substitution of Mg2+ with Ca2+
    RSC Advances 4 (2014) 54194-54198 ( abstract )
  41. Yu Li, Bolong Huang, Rui-Qin Zhang, Zijing Lin and Michel A. Van Hove,
    Stabilizing reconstruction induced by O protrusions of the ZnO (0001) polar surface,
    RSC Advances 4 (2014) 54249-54255 ( abstract )
  42. Changbo Chen, Ying Xu, Xiuping Sun, Sihang Wang and Fubo Tian,
    The stability, electronic properties, and hardness of SiN2 under high pressure,
    RSC Advances 4 (2014) 55023-55027 ( abstract )
  43. Yan-Xiao Han, Chuan-Lu Yang, Mei-Shan Wang and Xiao-Guang Ma,
    Tuning the band gap and optical properties of γ-Si3N4 with rare earth element Ce,
    RSC Advances 4 (2014) 55452-55458 ( abstract )
  44. Diego Carnevale, Sharon E. Ashbrook and Geoffrey Bodenhausen,
    Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate,
    RSC Advances 4 (2014) 56248-56258 ( abstract )
  45. Hongping Li et al.,
    Atomic structures and electronic properties of Ta-doped 2H-NbSe2,
    RSC Advances 4 (2014) 57541-57546 ( abstract )
  46. K. Ragavendran et al.,
    On the graphene incorporated LiMn2O4 nano-structures: possibilities for tuning the preferred orientations and high rate capabilities,
    RSC Advances 4 (2014) 60106-60111 ( abstract )
  47. Yuheng Zeng, Liang Chen, Guoqiang Liu, Hua Xu and Weijie Song,
    Insight into the effects of surface oxidation and carbonization on the electronic properties of silicon quantum dots and silicon slabs: a density functional study,
    RSC Advances 4 (2014) 60948-60952 ( abstract )
  48. Binhua Chu et al.,
    The crystal structure of IrB2: a first-principle calculation,
    RSC Advances 4 (2014) 63442-63446 ( abstract )
  49. Y. Pan, Y. H. Lin, M. Wen and Q. N. Meng,
    Correlation between hardness and pressure of CrB4,
    RSC Advances 4 (2014) 63891-63896 ( abstract )
  50. Xing Ming et al.,
    Uniaxial pressure induced phase transitions in multiferroic materials BiCoO3,
    RSC Advances 4 (2014) 64601-64607 ( abstract )
  51. Hiyam Hamaed et al.,
    A 115In solid-state NMR study of low oxidation-state indium complexes,
    Chemical Science 5 (2014) 982-995 ( abstract )
  52. Philip J. Hasnip et al.,
    Density functional theory in the solid state,
    Phil. Trans. R. Soc. A 372 (2014) 20130270 ( abstract )
  53. Miao Xie et al.,
    Raman scattering from superhard rhenium diboride under high pressure,
    Applied Physics Letters 104 (2014) 011904 ( abstract )
  54. Hung-Chih Chang, Cheng-Ming Lin, Chih-Hsiung Huang and C. W. Liu,
    Hysteresis reduction by fluorine incorporation into high permittivity tetragonal ZrO2,
    Applied Physics Letters 104 (2014) 032902 ( abstract )
  55. Yuzheng Guo and John Robertson,
    Oxygen vacancy defects in Ta2O5 showing long-range atomic re-arrangements,
    Applied Physics Letters 104 (2014) 112906 ( abstract )
  56. Feng Ke et al.,
    Interlayer-glide-driven isosymmetric phase transition in compressed In2Se3,
    Applied Physics Letters 104 (2014) 212102 ( abstract )
  57. J. Ruiz-Fuertes et al.,
    Local structure of CuxZn2-xTiO4 inverse spinel,
    Applied Physics Letters 105 (2014) 071911 ( abstract )
  58. L. Y. Wang et al.,
    The realization of ferro-ferrimagnetic transition and half-metallicity in half-Heusler CoMnGa alloy,
    Applied Physics Letters 105 (2014) 212403 ( abstract )
  59. Kusha Kumar Naik et al.,
    Field emission properties of ZnO nanosheet arrays,
    Applied Physics Letters 105 (2014) 233101 ( abstract )
  60. I. G. Batyrev, D. E. Taylor, G. A. Gazonas and J. W. McCauley,
    Density functional theory and evolution algorithm calculations of elastic properties of AlON,
    Journal of Applied Physics 115 (2014) 023505 ( abstract )
  61. Na Sun et al.,
    First principle study of elastic and thermodynamic properties of ZrZn2 and HfZn2 under high pressure,
    Journal of Applied Physics 115 (2014) 083514 ( abstract )
  62. Chi-Pui Tang, Shi-Jie Xiong, Wu-Jun Shi and Jie Cao,
    Two-dimensional pentagonal crystals and possible spin-polarized Dirac dispersion relations,
    Journal of Applied Physics 115 (2014) 113702 ( abstract )
  63. Feng Liu, Olivia Wahyudi and Yongxiang Li,
    A new Bi0.5Na0.5TiO3 based lead-free piezoelectric system with calculated end-member Bi(Zn0.5Hf0.5)O3,
    Journal of Applied Physics 115 (2014) 114101 ( abstract )
  64. Chuan-Ling Diao et al.,
    First-principle calculation and assignment for vibrational spectra of Ba(Mg1/3Nb2/3)O3 microwave dielectric ceramic,
    Journal of Applied Physics 115 (2014) 114103 ( abstract )
  65. Bang-Ming Gu, He Lin and Shun-Guan Zhu,
    Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory,
    Journal of Applied Physics 115 (2014) 143509 ( abstract )
  66. Pingping Liu et al.,
    Exploring the behavior of molybdenum diboride (MoB2): A high pressure x-ray diffraction study,
    Journal of Applied Physics 115 (2014) 163502 ( abstract )
  67. C. Ganeshraj and P. N. Santhosh,
    Electronic and magnetic properties of double perovskite Dy2MnCoO6 by first-principles calculation,
    Journal of Applied Physics 115 (2014) 17E106 ( abstract )
  68. A. Bocheux et al.,
    Doping of ZnO nanowires using phosphorus diffusion from a spin-on doped glass source,
    Journal of Applied Physics 115 (2014) 194302 ( abstract )
  69. H. B. Xiao, C. P. Yang, R. L. Wang, V. V. Marchenkov and X. Luo,
    Martensitic transformation and phase stability of In-doped Ni-Mn-Sn shape memory alloys from first-principles calculation,
    Journal of Applied Physics 115 (2014) 203703 ( abstract )
  70. H. Li and J. Robertson,
    Behaviour of hydrogen in wide band gap oxides,
    Journal of Applied Physics 115 (2014) 203708 ( abstract )
  71. Bingtian Tu et al.,
    Composition-dependent bonding and hardness of γ-aluminum oxynitride: A first-principles investigation,
    Journal of Applied Physics 115 (2014) 223511 ( abstract )
  72. Dian Li, Zhi-Gang Shao, Qing Hao and Hongbo Zhao,
    Intrinsic carrier mobility of a single-layer graphene covalently bonded with single-walled carbon nanotubes,
    Journal of Applied Physics 115 (2014) 223701 ( abstract )
  73. Na Jin et al.,
    First-principles calculation on β-SiC(111)/α-WC(0001) interface,
    Journal of Applied Physics 115 (2014) 223714 ( abstract )
  74. Yubo Li et al.,
    Structural and electronic properties of cubic boron nitride doped with zinc,
    Journal of Applied Physics 116 (2014) 043507 ( abstract )
  75. Bing Dong, Xiao-Lin Zhou, Ke Liu and Jing Chang,
    Theoretical calculations for structural, elastic, and thermodynamic properties of RuN2 under high pressure,
    Journal of Applied Physics 116 (2014) 053511 ( abstract )
  76. M. K. Horton, S. L. Rhode and M. A. Moram,
    Structure and electronic properties of mixed (a+c) dislocation cores in GaN,
    Journal of Applied Physics 116 (2014) 063710 ( abstract )
  77. Takahiro Maeta and Koji Sueoka,
    Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals,
    Journal of Applied Physics 116 (2014) 073505 ( abstract )
  78. A. H. Reshak, M. G. Brik and S. Auluck,
    Dispersion of the linear and nonlinear optical susceptibilities of the CuAl(S1-xSex)2 mixed chaclcopyrite compounds,
    Journal of Applied Physics 116 (2014) 103501 ( abstract )
  79. Hongping Li et al.,
    Atomic structures and electronic properties of 2H-NbSe2: The impact of Ti doping,
    Journal of Applied Physics 116 (2014) 103709 ( abstract )
  80. G. Shwetha, V. Kanchana and M. C. Valsakumar,
    Excitonic effects in oxyhalide scintillating host compounds,
    Journal of Applied Physics 116 (2014) 133510 ( abstract )
  81. C. Ganeshraj and P. N. Santhosh,
    First-principles study of structural, electronic, vibrational, dielectric and elastic properties of tetragonal Ba2YTaO6,
    Journal of Applied Physics 116 (2014) 144104 ( abstract )
  82. Harishchandra Singh, Haranath Ghosh, T. V. Chandrasekhar Rao, A. K. Sinha and Parasmani Rajput,
    Observation of high-spin mixed oxidation state of cobalt in ceramic Co3TeO6,
    Journal of Applied Physics 116 (2014) 214106 ( abstract )
  83. Guang Yang et al.,
    Investigation of the oxidation states of Cu additive in colored borosilicate glasses by electron energy loss spectroscopy,
    Journal of Applied Physics 116 (2014) 223707 ( abstract )
  84. Yueqing Li, E. K. Liu, G. H. Wu, Wenhong Wang and Zhongyuan Liu,
    Structural, magnetic, and transport properties of sputtered hexagonal MnNiGa thin films,
    Journal of Applied Physics 116 (2014) 223906 ( abstract )
  85. A. V. Kolobov et al.,
    Ferroelectric switching in epitaxial GeTe films,
    APL Materials 2 (2014) 066101 ( abstract )
  86. Jing Feng,
    Mechanical properties of hybrid organic-inorganic CHr3NH3BX3 (B = Sn, Pb; X = Br, I) perovskites for solar cell absorber,
    APL Materials 2 (2014) 081801 ( abstract )
  87. Rulong Zhou, Bingyan Qu, Jun Dai, and Xiao Cheng Zeng,
    Unraveling Crystalline Structure of High-Pressure Phase of Silicon Carbonate,
    Physical Review X 4 (2014) 011030 ( abstract )
  88. Andor Kormanyos, Viktor Zolyomi, Neil D. Drummond, and Guido Burkard,
    Spin-Orbit Coupling, Quantum Dots, and Qubits in Monolayer Transition Metal Dichalcogenides,
    Physical Review X 4 (2014) 011034 ( abstract )
  89. Sami Vasala et al.,
    Characterization of magnetic properties of Sr2CuWO6 and Sr2CuMoO6,
    Physical Review B 89 (2014) 134419 ( abstract )
  90. Maxim Ziatdinov et al.,
    Direct imaging of monovacancy-hydrogen complexes in a single graphitic layer,
    Physical Review B 89 (2014) 155405 ( abstract )
  91. S. Ninet et al.,
    Experimental and theoretical evidence for an ionic crystal of ammonia at high pressure,
    Physical Review B 89 (2014) 174103 ( abstract )
  92. M. Guc et al.,
    Optical phonons in the wurtzstannite Cu2ZnGeS4 semiconductor: Polarized Raman spectroscopy and first-principle calculations,
    Physical Review B 89 (2014) 205205 ( abstract )
  93. Weifeng Li, Meng Guo, Gang Zhang, and Yong-Wei Zhang,
    Gapless MoS2 allotrope possessing both massless Dirac and heavy fermions,
    Physical Review B 89 (2014) 205402 ( abstract )
  94. V. Zolyomi, N. D. Drummond, and V. I. Fal'ko,
    Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations,
    Physical Review B 89 (2014) 205416 ( abstract )
  95. Leila H. N. Rimmer et al.,
    Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O,
    Physical Review B 89 (2014) 214115 ( abstract )
  96. Bartomeu Monserrat and R. J. Needs,
    Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study,
    Physical Review B 89 (2014) 214304 ( abstract )
  97. Assel Aitkaliyeva et al.,
    Radiation effects on the D to G Raman intensities of carbon nanotubes,
    Physical Review B 89 (2014) 235437 ( abstract )
  98. Georg Schusteritsch and Chris J. Pickard,
    Predicting interface structures: From SrTiO3 to graphene,
    Physical Review B 90 (2014) 035424 ( abstract )
  99. Andrew J. Morris, C. P. Grey, and Chris J. Pickard,
    Thermodynamically stable lithium silicides and germanides from density functional theory calculations,
    Physical Review B 90 (2014) 054111 ( abstract )
  100. Hong Fang, Martin T. Dove, and Keith Refson,
    Ag-Ag dispersive interaction and physical properties of Ag3Co(CN)6,
    Physical Review B 90 (2014) 054302 ( abstract )
  101. E. Cuervo-Reyes and R. Nesper,
    Interlayer bonding in compounds with the ThCr2Si2-type structure: Insight on the ferromagnetism of SrCo2(Ge1-xPx)2 from electronic structure calculations,
    Physical Review B 90 (2014) 064416 ( abstract )
  102. Roland Gillen, John Robertson, and Janina Maultzsch,
    Indirect doping effects from impurities in MoS2/h-BN heterostructures,
    Physical Review B 90 (2014) 075437 ( abstract )
  103. Jing Feng, Samuel Shian, Bing Xiao, and David R. Clarke,
    First-principles calculations of the high-temperature phase transformation in yttrium tantalate,
    Physical Review B 90 (2014) 094102 ( abstract )
  104. Alexandra Friedrich et al.,
    Pressure-induced spin collapse of octahedrally coordinated Fe3+ in Ca3Fe2[SiO4]3 from experiment and theory,
    Physical Review B 90 (2014) 094105 ( abstract )
  105. Wojciech J. Szlachta, Albert P. Bartok and Gabor Csanyi,
    Accuracy and transferability of Gaussian approximation potential models for tungsten,
    Physical Review B 90 (2014) 104108 ( abstract )
  106. Alexander P. Litvinchuk et al.,
    Electronic structure, optical properties, and lattice dynamics of orthorhombic Cu2CdGeS4 and Cu2CdSiS4 semiconductors,
    Physical Review B 90 (2014) 165201 ( abstract )
  107. Bartomeu Monserrat, G. J. Conduit, and R. J. Needs,
    Extracting semiconductor band gap zero-point corrections from experimental data,
    Physical Review B 90 (2014) 184302 ( abstract )
  108. S. Appalakondaiah, G. Vaitheeswaran, and S. Lebegue,
    Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations,
    The Journal of Chemical Physics 140 (2014) 014105 ( abstract )
  109. Jake L. Stinson, Shawn M. Kathmann and Ian J. Ford,
    Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water,
    The Journal of Chemical Physics 140 (2014) 024306 ( abstract )
  110. Hao Wang, Wenhua Chen, Robert A. Bartynski, Payam Kaghazchi and Timo Jacob,
    Nitrogen-induced reconstruction and faceting of Re(11-21),
    The Journal of Chemical Physics 140 (2014) 024707 ( abstract )
  111. Yuzheng Guo, Stewart J. Clark and John Robertson,
    Calculation of metallic and insulating phases of V2O3 by hybrid density functionals,
    The Journal of Chemical Physics 140 (2014) 054702 ( abstract )
  112. Changbo Chen et al.,
    Pressure induced phase transition in MH2 (M = V, Nb),
    The Journal of Chemical Physics 140 (2014) 114703 ( abstract )
  113. L. L. Wang and M. Zhao,
    Structural and elastic properties of a hypothetical high density sp2-rich amorphous carbon phase,
    The Journal of Chemical Physics 140 (2014) 154504 ( abstract )
  114. Peter W. Albers, J. Glenneberg, Keith Refson and Stewart F. Parker,
    Inelastic incoherent neutron scattering study of the molecular properties of pure hydrogen peroxide and its water mixtures of different concentration,
    The Journal of Chemical Physics 140 (2014) 164504 ( abstract )
  115. Jianwei Xiao et al.,
    Phase stability limit of c-BN under hydrostatic and non-hydrostatic pressure conditions,
    The Journal of Chemical Physics 140 (2014) 164704 ( abstract )
  116. Lei Yang, Weiliu Fan, Yanlu Li, Lei Wei and Xian Zhao,
    Pressure-induced ferroelastic phase transition in SnO2 from density functional theory,
    The Journal of Chemical Physics 140 (2014) 164706 ( abstract )
  117. Timothy F. G. Green and Jonathan R. Yates,
    Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation,
    The Journal of Chemical Physics 140 (2014) 234106 ( abstract )
  118. Xiaoxin Wu et al.,
    Pressure-driven variations of hydrogen bonding energy in ammonium azide (NH4N3): IR absorption and Raman scattering studies,
    The Journal of Chemical Physics 141 (2014) 024703 ( abstract )
  119. Chun-Sheng Liu, Xiaojuan Ye, Xiangfu Wang, Xiaohong Yan and Zhi Zeng,
    Quantum-size effect on the electronic and optical properties of hybrid TiO2/Au clusters,
    The Journal of Chemical Physics 141 (2014) 054301 ( abstract )
  120. Pugeng Hou et al.,
    High-pressure phase transition of MH3 (M: Er, Ho),
    The Journal of Chemical Physics 141 (2014) 054703 ( abstract )
  121. M. Riad Manaa, I-Feng W. Kuo and Laurence E. Fried,
    First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105),
    The Journal of Chemical Physics 141 (2014) 064702 ( abstract )
  122. Bartomeu Monserrat, Richard J. Needs and Chris J. Pickard,
    Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple,
    The Journal of Chemical Physics 141 (2014) 134113 ( abstract )
  123. D. Quigley, D. Alfe and B. Slater,
    Communication: On the stability of ice 0, ice i, and Ih,
    The Journal of Chemical Physics 141 (2014) 161102 ( abstract )
  124. Sean T. Holmes, Robbie J. Iuliucci, Karl T. Mueller and Cecil Dybowski,
    Density functional investigation of intermolecular effects on 13C NMR chemical-shielding tensors modeled with molecular clusters,
    The Journal of Chemical Physics 141 (2014) 164121 ( abstract )
  125. Robert A. Bell, Michael C. Payne and Arash A. Mostofi,
    Does water dope carbon nanotubes?
    The Journal of Chemical Physics 141 (2014) 164703 ( abstract )
  126. Dennis Palagin and Jonathan P. K. Doye,
    Ni-based nanoalloys: Towards thermally stable highly magnetic materials,
    The Journal of Chemical Physics 141 (2014) 214302 ( abstract )
  127. Jin-Gang Ma et al.,
    The adsorption of α-cyanoacrylic acid on anatase TiO2 (101) and (001) surfaces: A density functional theory study,
    The Journal of Chemical Physics 141 (2014) 234705 ( abstract )
  128. Isao Matsui et al.,
    Contribution of interstitial solute strengthening in aluminum,
    Philosophical Magazine Letters 94 (2014) 63-71 ( abstract )
  129. Yang Yu, Daijun Liu, Jianjun Chen, Junyi Ji & Jianping Long,
    First-principles calculations of structural phase transition and elastic properties of BeTe under high pressure,
    Philosophical Magazine Letters 94 (2014) 103-111 ( abstract )
  130. Bheema Lingam Chittari,
    Dynamical stability of Pmn21 phase of NH3BH3: a vdW density functional study,
    Philosophical Magazine Letters 94 (2014) 278-287 ( abstract )
  131. P Anantha, Ting Cheng & Chee Cheong Wong,
    Condensation of gold vapour on silicone oil - effect of the liquid substrate,
    Philosophical Magazine 94 (2014) 1967-1981 ( abstract )
  132. Bolong Huang,
    Superiority of DFT+U with non-linear core correction for open-shell binary rare-earth metal oxides: a case study of native point defects in cerium oxides,
    Philosophical Magazine 94 (2014) 3052-3071 ( abstract )
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    A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn2 and SrZn2,
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    Ti2MnZ (Z=Al, Ga, In) compounds: Nearly spin gapless semiconductors,
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    Hybrid density functional theory study of Cu(In1-xGax)Se2 band structure for solar cell application,
    AIP Advances 4 (2014) 087118 ( abstract )
  136. Ruizi Li, Jiang Shen and Fuyang Tian,
    A theoretical study of the thermodynamic properties of YMgX4 (X=Co, Ni, Cu) compounds,
    AIP Advances 4 (2014) 097123 ( abstract )
  137. Liu Kun, Qi Yuan and Duan Ji-Zheng,
    First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb),
    AIP Advances 4 (2014) 107137 ( abstract )
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    Pressure and tension effects on mechanical properties of ZrAl2,
    AIP Advances 4 (2014) 117141 ( abstract )
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    High-Pressure Synthesis and Structural Characterization of the Type II Clathrate Compound Na30.5Si136 Encapsulating Two Sodium Atoms in the Same Silicon Polyhedral Cages,
    Journal of the American Chemical Society 136 (2014) 7717-7725 ( abstract )
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    In Situ Diffraction Study of Catalytic Hydrogenation of VO2: Stable Phases and Origins of Metallicity,
    Journal of the American Chemical Society 136 (2014) 8100-8109 ( abstract )
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    Deep-Ultraviolet Transparent Phosphates RbBa2(POH3)H5 and Rb2BaH3(P2OH7)2 Show Nonlinear Optical Activity from Condensation of [POH4]3- Units,
    Journal of the American Chemical Society 136 (2014) 8560-8563 ( abstract )
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    Systematic Approach in Designing Rare-Earth-Free Hybrid Semiconductor Phosphors for General Lighting Applications,
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  143. Mauro Del Ben, Joost VandeVondele, and Ben Slater,
    Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV,
    J. Phys. Chem. Lett. 5 (2014) 4122-4128 ( abstract )
  144. Li Yan, Shan Hu, Jinming Duan, and Chuanyong Jing,
    Insights from Arsenate Adsorption on Rutile (110): Grazing-Incidence X-ray Absorption Fine Structure Spectroscopy and DFT+U Study,
    J. Phys. Chem. A 118 (2014) 4759-4765 ( abstract )
  145. Boris B. Averkiev, Zbigniew A. Dreger, and Santanu Chaudhuri,
    Density Functional Theory Calculations of Pressure Effects on the Structure and Vibrations of 1,1-Diamino-2,2-dinitroethene (FOX-7),
    J. Phys. Chem. A 118 (2014) 10002-10010 ( abstract )
  146. Tomasz Pawlak and Marek J. Potrzebowski,
    Fine Refinement of Solid-State Molecular Structures of Leu- and Met-Enkephalins by NMR Crystallography,
    J. Phys. Chem. B 118 (2014) 3298-3309 ( abstract )
  147. Blair F. Johnston, William G. Marshall, Simon Parsons, Andrew J. Urquhart, and Iain D. H. Oswald,
    Investigation of Acrylic Acid at High Pressure Using Neutron Diffraction,
    J. Phys. Chem. B 118 (2014) 4044-4051 ( abstract )
  148. Q. Wang, J. H. Li, J. B. Liu, and B. X. Liu,
    Favored Composition Design and Atomic Structure Characterization for Ternary Al-Cu-Y Metallic Glasses via Proposed Interatomic Potential,
    J. Phys. Chem. B 118 (2014) 4442-4449 ( abstract )
  149. Aleksandra Pajzderska et al.,
    Experimental and Solid-State Computational Study of Structural and Dynamic Properties in the Equilibrium Form of Temazepam,
    J. Phys. Chem. B 118 (2014) 6670-6679 ( abstract )
  150. Hiroshi Yamawaki, Hiroshi Fujihisa, Yoshito Gotoh, and Satoshi Nakano,
    Structure of Intermediate Phase II of LiNH2 under High Pressure,
    J. Phys. Chem. B 118 (2014) 9991-9996 ( abstract )
  151. Frederick G. Vogt, Glenn R. Williams, Mark Strohmeier, Matthew N. Johnson, and Royston C. B. Copley,
    Solid-State NMR Analysis of a Complex Crystalline Phase of Ronacaleret Hydrochloride,
    J. Phys. Chem. B 118 (2014) 10266-10284 ( abstract )
  152. Joanna S. Stevens et al.,
    Incisive Probing of Intermolecular Interactions in Molecular Crystals: Core Level Spectroscopy Combined with Density Functional Theory,
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    The Role of Ti in Alanates and Borohydrides: Catalysis and Metathesis,
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  154. Shuainan Zhao and Karin Larsson,
    Theoretical Study of the Energetic Stability and Geometry of Terminated and B-Doped Diamond (111) Surfaces,
    J. Phys. Chem. C 118 (2014) 1944-1957 ( abstract )
  155. Xiang Wang, Zhiqiang He, Shijie Xiong, and Xinglong Wu,
    Synthesis of Crystalline Pyramidal ε-FeSi and Morphology- and Size-Dependent Ferromagnetism,
    J. Phys. Chem. C 118 (2014) 2222-2228 ( abstract )
  156. Shuqing Jiang et al.,
    Hydrogen Bond in Compressed Solid Hydrazine,
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  157. Anna Pallas and Karin Larsson,
    Effect of Terminating Species on the Initial Growth of BN on Diamond Substrates,
    J. Phys. Chem. C 118 (2014) 3490-3503 ( abstract )
  158. Zong-Yan Zhao,
    Single Water Molecule Adsorption and Decomposition on the Low-Index Stoichiometric Rutile TiO2 Surfaces,
    J. Phys. Chem. C 118 (2014) 4287-4295 ( abstract )
  159. G. Shwetha, V. Kanchana, K. Ramesh Babu, G. Vaitheeswaran, and M. C. Valsakumar,
    High-Pressure Structural Stability and Optical Properties of Scheelite-type ZrGeO4 and HfGeO4 X-ray Phosphor Hosts,
    J. Phys. Chem. C 118 (2014) 4325-4333 ( abstract )
  160. Teresa Alvaro-Munoz, Ana B. Pinar, Dubravka Sisak, Joaquin Perez-Pariente, and Luis Gomez-Hortiguela,
    Synthesis of the Aluminophosphate ICP-1 by Self-Assembly of 1,3-Diphenylguanidine: Insights into Supramolecular Aggregation,
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    Tunable Band Structures of Heterostructured Bilayers with Transition-Metal Dichalcogenide and MXene Monolayer,
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  162. Kun Wang, Jian-Guo Zhang, Jian-She Jiao, Tonglai Zhang, and Zun-Ning Zhou,
    A First-Principles Study: Structure and Decomposition of Mono-/Bimetallic Ammine Borohydrides,
    J. Phys. Chem. C 118 (2014) 8271-8279 ( abstract )
  163. Anna Pallas and Karin Larsson,
    Effect by Doping and Surface Termination on c-BN Surface Reactivity: A Theoretical DFT Approach,
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  164. Jian Li, Changzeng Fan, Xu Dong, Ye Jin, and Julong He,
    Theoretical Investigation of the High-Pressure Structure, Phase Transition, and Mechanical and Electronic Properties of Mg3N2,
    J. Phys. Chem. C 118 (2014) 10238-10247 ( abstract )
  165. Tong Zhu and Shang-Peng Gao,
    The Stability, Electronic Structure, and Optical Property of TiO2 Polymorphs,
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  166. Min Zhang et al.,
    Linear and Nonlinear Optical Properties of K3B6O10Br Single Crystal: Experiment and Calculation,
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    Infrared Spectroscopy of Ammonia on Iron: Thermal Stability and the Influence of Potassium,
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    Pressure-Induced Diversity of π-Stacking Motifs and Amorphous Polymerization in Pyrrole,
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  169. Liang Xu, Wei-Qing Huang, Ling-Ling Wang, Gui-Fang Huang, and Ping Peng,
    Mechanism of Superior Visible-Light Photocatalytic Activity and Stability of Hybrid Ag3PO4/Graphene Nanocomposite,
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  170. Chee Kok Poh, San Hua Lim, Jianyi Lin, and Yuan Ping Feng,
    Tungsten Carbide Supports for Single-Atom Platinum-Based Fuel-Cell Catalysts: First-Principles Study on the Metal-Support Interactions and O2 Dissociation on WxC Low-Index Surfaces,
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    Phosphorene Nanoribbons, Phosphorus Nanotubes, and van der Waals Multilayers,
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    Visibility of Al Surface Sites of γ-Alumina: A Combined Computational and Experimental Point of View,
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    High-Coverage Oxygen-Induced Surface Structures on Ag(111),
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    Water Adsorption and Dissociation on BaTiO3 Single-Crystal Surfaces,
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    High-Pressure-Induced Reversible Phase Transition in Sulfamide,
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    High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons,
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  178. Anna Pallas and Karin Larsson,
    Effect of Interstitial Si on Different Boron Nitride Allotropes,
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    Effect of Surface Termination on Diamond (100) Surface Electrochemistry,
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    Investigating Relationships between the Crystal Structure and 31P Isotropic Chemical Shifts in Calcined Aluminophosphates,
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    Spies Within Metal-Organic Frameworks: Investigating Metal Centers Using Solid-State NMR,
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    Study of CeO2 and Its Native Defects by Density Functional Theory with Repulsive Potential,
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    Toward a Silver-Alumina Model System for NOx Reduction Catalysis,
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    Theoretical Study of Pt Cocatalyst Loading on Anatase TiO2(101) Surface: From Surface Doping to Interface Forming,
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    High-Pressure Phase Transition of Coffinite, USiO4,
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    Theoretical Study of the Intercalation Behavior of Ethylene Glycol on Kaolinite,
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    Exploring High-Pressure Structures of N2CO,
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    New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by 47/49Ti, 23Na, 39K, and 29Si Solid-State NMR Spectroscopy,
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    Tritium Solubility in Li2TiO3 from First-Principles Simulations,
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    Raman Spectroscopy of Optical Transitions and Vibrational Energies of ~1 nm HgTe Extreme Nanowires within Single Walled Carbon Nanotubes,
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    Spectroscopic Signatures for Interlayer Coupling in MoS2-WSe2 van der Waals Stacking,
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    Raman Spectra of Monolayer, Few-Layer, and Bulk ReSe2: An Anisotropic Layered Semiconductor,
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    A Fundamental Understanding of Catechol and Water Adsorption on a Hydrophilic Silica Surface: Exploring the Underwater Adhesion Mechanism of Mussels on an Atomic Scale,
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    Hydrothermal synthesis, electronic structure and tunable luminescence of single-phase Ca5(PO4)3F:Tb3+,Eu3+ microrods,
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    Doping potassium ions in silver cyanide complexes for green luminescence,
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    A lanthanum chelate possessing an open-channel framework with water nanotubes: properties and desalination,
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    [(Me)2NH2][BiGeS4]: the first organically directed bismuth thiogermanate with Rb+ ion exchange property,
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    Exploration of new second-order nonlinear optical materials of the Cs-Hg-Br-I system,
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    Two novel metal borates with three-dimensional open-framework layers constructed from [M2B8O20(OH)2] (M = Al, Ga) cluster units,
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    Ca3Be655O16F: the first alkaline-earth beryllium borate with fluorine anions,
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    C-H activation and metalation at electrode surfaces: 2,3-dimethyl-1,4-dihydroxybenzene on Pd(pc) and Pd(111) studied by TLE, HREELS and DFT,
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    Lattice defects and thermoelectric properties: the case of p-type CuInTe2 chalcopyrite on introduction of zinc,
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    Enhanced visible-light photocatalytic activity of g-C3N4/Zn2GeO4 heterojunctions with effective interfaces based on band match,
    Nanoscale 6 (2014) 2649-2659 ( abstract )
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    First-principles study on transition metal-doped anatase TiO2,
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    Band Gap Engineering and Layer-by-Layer Mapping of Selenium-Doped Molybdenum Disulfide,
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    Porous MII/Pyrimidine-4,6-Dicarboxylato Neutral Frameworks: Synthetic Influence on the Adsorption Capacity and Evaluation of CO2-Adsorbent Interactions,
    Chemistry - A European Journal 20 (2014) 1554-1568 ( abstract )
  219. Martin Dracinsky, Paul Hodgkinson,
    Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics,
    Chemistry - A European Journal 20 (2014) 2201-2207 ( abstract )
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    TiO2 Nanotube Arrays Modified with Cr-Doped SrTiO3 Nanocubes for Highly Efficient Hydrogen Evolution under Visible Light,
    Chemistry - A European Journal 20 (2014) 2654-2662 ( abstract )
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    Revealing the Active Intermediates in the Oxidation of Formic Acid on Au and Pt(111),
    Chemistry - A European Journal 20 (2014) 11005-11012 ( abstract )
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    The Local Atomic Structures of Liquid CO at 3.6 GPa and Polymerized CO at 0 to 30 GPa from High-Pressure Pair Distribution Function Analysis,
    Chemistry - A European Journal 20 (2014) 11531-11539 ( abstract )
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    Multicomponent Assembly of Fluorescent-Tag Functionalized Ligands in Metal-Organic Frameworks for Sensing Explosives,
    Chemistry - A European Journal 20 (2014) 13321-13336 ( abstract )
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    A Combined Metal-Halide/Metal Flux Synthetic Route towards Type-I Clathrates: Crystal Structures and Thermoelectric Properties of A8Al8Si38 (A=K, Rb, and Cs),
    Chemistry - A European Journal 20 (2014) 15077-15088 ( abstract )
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    Mixed-Metal MIL-100(Sc,M) (M=Al, Cr, Fe) for Lewis Acid Catalysis and Tandem C-C Bond Formation and Alcohol Oxidation,
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    Europhysics Letters 105 (2014) 57006 ( abstract )
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    Acoustic waves and phonon focus in Li crystal: the first principle study,
    The European Physical Journal B 87 (2014) 76 ( abstract )
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    High pressure phase stability, mechanical and optical properties of Ti4SiC3 compound: ab initio study,
    The European Physical Journal B 87 (2014) 231 ( abstract )
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    Ab initio prediction of the structural, electronic, elastic and thermodynamic properties of the tetragonal ternary intermetallics XCu2Si2 (X = Ca, Sr),
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    The theoretical study on electronic structure and electromagnetic properties of α-MnO2 based on crystal defects,
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    Mechanical and chemical effects of solute elements on generalized stacking fault energy of Mg,
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    Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes,
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  246. Yamilet Rodriguez-Lazcano, Belen Mate, Victor J. Herrero, Rafael Escribano and Oscar Galvez,
    The formation of carbamate ions in interstellar ice analogues,
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    Gap openings in graphene regarding interfacial interaction from substrates,
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    Physical Chemistry Chemical Physics 16 (2014) 6101-6107 ( abstract )
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  254. S. Marutheeswaran, Pattath D. Pancharatna and Musiri M. Balakrishnarajan,
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    Stability of Pt near surface alloys under electrochemical conditions: a model study,
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  267. Yandong Ma, Ying Dai, Wei Wei, Xinru Lia and Baibiao Huang,
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  275. Michael Fischer and Robert G. Bell,
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  276. Leila H. N. Rimmer, Martin T. Dove, Andrew L. Goodwin and David C. Palmer,
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  277. Qiong Wu, Weihua Zhu and Heming Xiao,
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    Realizing semiconductor-half-metal transition in zigzag graphene nanoribbons supported on hybrid fluorographene-graphane nanoribbons,
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  280. Bohdan Andriyevsky, Klaus Doll and Timo Jacob,
    Electronic and transport properties of LiCoO2,
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  281. Jose A. Alarco, Alison Chou, Peter C. Talbot and Ian D. R. Mackinnon,
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    Exploring the influence of cationic skeletons on the arrangement of isolated BO3 groups based on RbMgBO3, CsZn4(BO3)3 and Cs4Mg4(BO3)4,
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    First-Principles Investigations on Structural, Elastic, and Thermodynamic Properties of Ce-La Alloys Under High Pressure,
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  291. Kevin M. N. Burgess, Yang Xu, Matthew C. Leclerc, and David L. Bryce,
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  294. Lan Luo, Haisheng Lin, Le Li, Tatyana I. Smirnova, and Paul A. Maggard,
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    Metal-to-Metal Charge Transfer in AWO4 (A = Mg, Mn, Co, Ni, Cu, or Zn) Compounds with the Wolframite Structure,
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    Inorganic Chemistry 53 (2014) 7377-7388 ( abstract )
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    A first-principles investigation of the stabilities and electronic properties of SrZrO3 (110) (1x1) polar terminations,
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    Applied Surface Science 320 (2014) 256-262 ( abstract )
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    Origin of structural and magnetic transitions in BaFe2-xRuxAs2 materials,
    Superconductor Science and Technology 27 (2014) 122003 ( abstract )
  375. Shuo Huang, Rui-Zi Li, San-Tao Qi, Bao Chen and Jiang Shen,
    A theoretical study of the elastic and thermal properties of ScRu compound under pressure,
    Physica Scripta 89 (2014) 065702 ( abstract )
  376. H J Hou, F J Kong, J W Yang, L H Xie and S X Yang,
    First-principles study of the structural, optical and thermal properties of AgGaSe2,
    Physica Scripta 89 (2014) 065703 ( abstract )
  377. Chao Xiang et al.,
    First-principles calculations of NO and NO2 adsorption on a spinel ZnGaAlO4(100) surface,
    Physica Scripta 89 (2014) 075401 ( abstract )
  378. Qi-Jun Liu, Ning-Chao Zhang, Fu-Sheng Liu and Zheng-Tang Liu,
    Structural, elastic, electronic and optical properties of various mineral phases of TiO2 from first-principles calculations,
    Physica Scripta 89 (2014) 075703 ( abstract )
  379. Fang Gu, Yun-Yun Chen, Xian-Ling Zhang, Jia-Hong Zhang and Qing-Quan Liu,
    First-principles calculations for the structural, elastic and thermodynamic properties of cubic perovskite BaHfO3 under pressure,
    Physica Scripta 89 (2014) 105703 ( abstract )
  380. Mingliang Wang,
    The investigation of dependences of mechanical and electronic properties of TiB2 on pressure using the first-principles method,
    Physica Scripta 89 (2014) 115702 ( abstract )
  381. M G Brik, A S Gruia, C N Avram, E-L Andreici and N M Avram,
    First principles and crystal field calculations of the spectral, structural and electric properties of (Na, Li)VSi2O6 clinopyroxenes crystals,
    Physica Scripta T162 (2014) 014021 ( abstract )
  382. Yuanyuan Qi, Rongxiu Zhu, Dongju Zhang,
    Adsorption behaviors of monomer and dimer of formic acid on Pt (111) in the absence and presence of water,
    Journal of Molecular Modeling 20 (2014) 2264 ( abstract )
  383. Fang Wang, Kun Cao, Qian Zhang, Xuedong Gong, Ying Zhou,
    A computational study on the photoelectric properties of various Bi2O3 polymorphs as visible-light driven photocatalysts,
    Journal of Molecular Modeling 20 (2014) 2506 ( abstract )
  384. Cheng-Rong Hsing, Ching Cheng, Jyh-Pin Chou, Chun-Ming Chang and Ching-Ming Wei,
    Van der Waals interaction in a boron nitride bilayer,
    New Journal of Physics 16 (2014) 113015 ( abstract )
  385. H Terrones and M Terrones,
    Electronic and vibrational properties of defective transition metal dichalcogenide Haeckelites: new 2D semi-metallic systems,
    2D Materials 1 (2014) 011003 ( abstract )
  386. Y Mao, X X Liang, G J Zhao and T L Song,
    Lattice parameters and band structure of ternary mixed crystals AlxGa1-xAs from first-principle calculations,
    Journal of Physics: Conference Series 490 (2014) 012172 ( abstract )
  387. I G Batyrev and W D Mattson,
    Modelling of amorphous poly-CO structure with N and He,
    Journal of Physics: Conference Series 500 (2014) 022006 ( abstract )
  388. C R Seabourne et al.,
    EELS modelling of graphitisation,
    Journal of Physics: Conference Series 522 (2014) 012014 ( abstract )
  389. R Brydson, M D Eddleston, W Jones, C R Seabourne and N Hondow,
    EELS from organic crystalline materials,
    Journal of Physics: Conference Series 522 (2014) 012060 ( abstract )
  390. Mark Lundie, Zeljko Sljivancanin and Stanko Tomic,
    Analysis of energy gap opening in graphene oxide,
    Journal of Physics: Conference Series 526 (2014) 012003 ( abstract )
  391. E. G.Fu et al.,
    Interface structure of Nb films on single crystal MgO(1 0 0) and MgO(1 1 1) substrates,
    Acta Materialia 64 (2014) 100-112 ( abstract )
  392. S.Y. Luo, J.H. Li, J.B. Liu, B.X. Liu,
    Atomic modeling to design favored compositions for the ternary Ni-Nb-Zr metallic glass formation,
    Acta Materialia 76 (2014) 482-492 ( abstract )
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    The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorder,
    Acta Materialia 79 (2014) 351-362 ( abstract )
  394. N.C. Eurich, P.D. Bristowe,
    Thermodynamic stability and electronic structure of η-Ni6Nb(Al,Ti) from first principles,
    Scripta Materialia 77 (2014) 37-40 ( abstract )
  395. Aymeric Sadoc et al.,
    NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations,
    Solid State Nuclear Magnetic Resonance 59-60 (2014) 1-7 ( abstract )
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    Solid-state NMR/NQR and first-principles study of two niobium halide cluster compounds,
    Solid State Nuclear Magnetic Resonance 59-60 (2014) 20-30 ( abstract )
  397. Alexandra Faucher, Victor V. Terskikh, Roderick E. Wasylishen,
    Feasibility of arsenic and antimony NMR spectroscopy in solids: An investigation of some group 15 compounds,
    Solid State Nuclear Magnetic Resonance 61-62 (2014) 54-61 ( abstract )
  398. Charlotte Martineau,
    NMR crystallography: Applications to inorganic materials,
    Solid State Nuclear Magnetic Resonance 63-64 (2014) 1-12 ( abstract )
  399. Shin-Pon Ju, Hsin-Hong Huang, Jacob Chih-Ching Huang,
    Predicted atomic arrangement of Mg67Zn28Ca5 and Ca50Zn30Mg20 bulk metallic glasses by atomic simulation,
    Journal of Non-Crystalline Solids 388 (2014) 23-31 ( abstract )
  400. Naoya Shirasawa, Ren Ito, Yorinobu Takigawa, Tokuteru Uesugi, Kenji Higashi,
    Prediction and fabrication of Ti-Zr-Co ternary metallic glasses based on effective atomic radius in Ti solid solution from first-principles calculations,
    Journal of Non-Crystalline Solids 400 (2014) 67-71 ( abstract )
  401. Elisa Gambuzzi et al.,
    Probing silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles calculations,
    Geochimica et Cosmochimica Acta 125 (2014) 170-185 ( abstract )
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    A thermodynamic adsorption/entrapment model for selenium(IV) coprecipitation with calcite,
    Geochimica et Cosmochimica Acta 134 (2014) 16-38 ( abstract )
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    Reactivity of the calcite-water-interface, from molecular scale processes to geochemical engineering,
    Applied Geochemistry 45 (2014) 158-190 ( abstract )
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    Difference in the structures of alanine tri- and tetra-peptides with antiparallel β-sheet assessed by X-ray diffraction, solid-state NMR and chemical shift calculations by GIPAW,
    Biopolymers 101 (2014) 13–20 ( abstract )
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    Nitrogen doping concentration influence on NaNbO3 from first-principle calculations,
    Journal of Physics and Chemistry of Solids 75 (2014) 74–78 ( abstract )
  406. Mikhail B. Smirnov, Viatcheslav Yu. Kazimirov, Rita Baddour-Hadjean, Konstantin S. Smirnov, Jean-Pierre Pereira-Ramos,
    Atomistic mechanism of α-β phase transition in vanadium pentoxide,
    Journal of Physics and Chemistry of Solids 75 (2014) 115–122 ( abstract )
  407. Zhenling Dang, Yitai Li, Yong Wang, Yongzhong Zhan,
    Systematic analysis of the structural, elastic, and electronic properties of Ti-Cu-Me (Me=Al, Ga and In) ternary intermetallics,
    Journal of Physics and Chemistry of Solids 75 (2014) 453-460 ( abstract )
  408. Y.H. Duan, Y. Sun, M.J. Peng, S.G. Zhou,
    Stability, elastic properties and electronic structures of L12-ZrAl3 and D022-ZrAl3 up to 40 GPa,
    Journal of Physics and Chemistry of Solids 75 (2014) 535-542 ( abstract )
  409. Lin-Wei Ruan et al.,
    The elastic behavior of dense C3N4 under high pressure: First-principles calculations,
    Journal of Physics and Chemistry of Solids 75 (2014) 1324-1333 ( abstract )
  410. M.G. Brik,
    First-principles studies of the structural, electronic, and optical properties of a novel thorium compound Rb2Th7Se15,
    Journal of Solid State Chemistry 212 (2014) 37-41 ( abstract )
  411. E. Narsimha Rao, S. Appalakondaiah, N. Yedukondalu, G. Vaitheeswaran,
    Structural, electronic and optical properties of novel carbonate fluorides ABCO3F (A=K, Rb, Cs; B=Ca, Sr),
    Journal of Solid State Chemistry 212 (2014) 171-179 ( abstract )
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    Structural distortion and band gap opening of hard MnB4 in comparison with CrB4 and FeB4,
    Journal of Solid State Chemistry 213 (2014) 52-56 ( abstract )
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    Electronic structures, elastic properties, and minimum thermal conductivities of cermet M3AlN,
    Journal of Solid State Chemistry 216 (2014) 1-8 ( abstract )
  414. Guang-Ning Liu et al.,
    Syntheses, crystal and band structures, and optical properties of a selenidoantimonate and an iron polyselenide,
    Journal of Solid State Chemistry 218 (2014) 109-115 ( abstract )
  415. Qun Jing et al.,
    The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study,
    Journal of Solid State Chemistry 219 (2014) 138-142 ( abstract )
  416. Bing-Ping Yang, Jiang-Gao Mao,
    Synthesis, crystal structure and optical properties of two new layered cadmium iodates: Cd(IO3)X (X=Cl, OH),
    Journal of Solid State Chemistry 219 (2014) 185-190 ( abstract )
  417. M. Romero, R. Escamilla,
    Pressure effect on the structural, elastic and electronic properties of Nb2AC (A = S and In) phases; ab initio study,
    Computational Materials Science 81 (2014) 184–190 ( abstract )
  418. Yifei Chen, Wenbo Mi, Guifeng Chen, Qinggong Song, Songqing Guo,
    Nitrogen-vacancy induced intrinsic ferromagnetism and half-metallicity in BN,
    Computational Materials Science 81 (2014) 212–215 ( abstract )
  419. A. Bouhemadou et al.,
    Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study,
    Computational Materials Science 81 (2014) 561–574 ( abstract )
  420. Qi-Jun Liu et al.,
    Theoretical insight into the structural, elastic and electronic properties of N4H4 compounds,
    Computational Materials Science 81 (2014) 582–586 ( abstract )
  421. Hai-You Huang, Ming Wu, Li-Jie Qiao,
    The behaviour of 180° polarization switching in BaTiO3 from first principles calculations,
    Computational Materials Science 82 (2014) 1-4 ( abstract )
  422. XYangZhen Liu, YeHua Jiang, Rong Zhou, Jing Feng,
    First-principles calculations of the mechanical and electronic properties of Fe-W-C ternary compounds,
    Computational Materials Science 82 (2014) 26-32 ( abstract )
  423. Bangcheng Ai, Xiaoguang Luo, Jijun Yu, Wenbo Miao, Ping Hu,
    Theoretical elastic stiffness and thermodynamic properties of zirconium dodecaboride from first principles calculation,
    Computational Materials Science 82 (2014) 37-44 ( abstract )
  424. Xiao-Li Yuan, Mi-An Xue, Wen Chen, Tian-Qing An,
    First-principles study of structural, elastic, electronic, magnetic and thermoproperties of Ni2ZrX (X = Sn, Sb) Heusler alloys under pressure,
    Computational Materials Science 82 (2014) 76-85 ( abstract )
  425. Yingchun Ding, Bing Xiao,
    Anisotropic elasticity, sound velocity and thermal conductivity of TiO2 polymorphs from first principles calculations,
    Computational Materials Science 82 (2014) 202-218 ( abstract )
  426. Bin Zhang,
    Structural and mechanical properties of H6-carbon,
    Computational Materials Science 82 (2014) 540-543 ( abstract )
  427. Song Chen, Kefeng Cai, Chunlei Wang,
    First-principles study on the electronic structure and transport properties of Mn3Cu4Bi4,
    Computational Materials Science 83 (2014) 12-15 ( abstract )
  428. Wen-Cheng Hu, Yong Liu, De-Jiang Li, Xiao-Qin Zeng, Chun-Shui Xu,
    First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf,
    Computational Materials Science 83 (2014) 27-34 ( abstract )
  429. Yanqing Shen, Wenhan Wang, Zhongxiang Zhou, Yongyuan Jiang, Chunfeng Hou,
    The optical properties of lead-free KTa1/2Nb1/2O3:M where M = Li, Na, H, Cu, Zn,
    Computational Materials Science 83 (2014) 294-297 ( abstract )
  430. Zhiliang Chen, Jin Chen, Peide Han, Jiujiu Hao, Wanming Lin,
    First-principles calculation of electronic structure and microwave dielectric properties of Fe-doped o-Cr7C3,
    Computational Materials Science 83 (2014) 298-302 ( abstract )
  431. Li Ping Peng, Ling Xu, Zheng Cai Xia,
    Study the high photocatalytic activity of vanadium and phosphorus co-doped TiO2 from experiment and DFT calculations,
    Computational Materials Science 83 (2014) 309-317 ( abstract )
  432. Hongyu Wu, Xukun Qian, Haiping Zhu, Jun Lei, Xiaodong He,
    First-principles study of the structural, electronic and elastic properties of ternary Zr2AN (A = Ga, In and Tl),
    Computational Materials Science 84 (2014) 103-107 ( abstract )
  433. Y.H. Duan, S.G. Zhou, Y. Sun, M.J. Peng,
    The electronic structure and phase diagram of chlorine adsorption on Mg (0 0 0 1) surface,
    Computational Materials Science 84 (2014) 108-114 ( abstract )
  434. Xiao-Sheng Song, Shengjie Dong, Hui Zhao,
    Half-metallic ferromagnetism in zinc-blende (CaX)1/(YX)1 (0 0 1)(Y = Al, Ga, and In; X = N, P, and As) superlattices: A first-principles study,
    Computational Materials Science 84 (2014) 306-309 ( abstract )
  435. Gang Yao et al.,
    First-principles study of the structural, electronic and optical properties of tetragonal LiIO3,
    Computational Materials Science 84 (2014) 350-354 ( abstract )
  436. Qingyang Fan et al.,
    Elastic and electronic properties of Pbca-BN: First-principles calculations,
    Computational Materials Science 85 (2014) 80-87 ( abstract )
  437. Jie Fu, Chong Zhang, Jijun Zhao,
    Gupta potential for alkaline earth metals: Calcium and strontium,
    Computational Materials Science 85 (2014) 142-146 ( abstract )
  438. XiaoYu Chong, YeHua Jiang, Rong Zhou, Jing Feng,
    First principles study the stability, mechanical and electronic properties of manganese carbides,
    Computational Materials Science 87 (2014) 19-25 ( abstract )
  439. Yanrui Guo, Huiyu Yan, Qinggong Song, Yifei Chen, Songqing Guo,
    Electronic structure and magnetic interactions in Zn-doped β-Ga2O3 from first-principles calculations,
    Computational Materials Science 87 (2014) 198-201 ( abstract )
  440. V. Kumar, Bhanu P. Singh, Bramha P. Pandey,
    First-principle calculations of the elastic properties of AIIBIVCV2 semiconductors,
    Computational Materials Science 87 (2014) 227-231 ( abstract )
  441. Pingli Mao, Bo Yu, Zheng Liu, Feng Wang, Yang Ju,
    Mechanical, electronic and thermodynamic properties of Mg2Ca Laves phase under high pressure: A first-principles calculation,
    Computational Materials Science 88 (2014) 61-70 ( abstract )
  442. Jiusan Xiao, Bo Jiang, Kai Huang, Hongmin Zhu,
    Structural and elastic properties of TiCxN1-x, TiCxO1-x, TiOxN1-x solid solutions from first-principles calculations,
    Computational Materials Science 88 (2014) 86-91 ( abstract )
  443. Jing Ao, Qun Hui, Chun-mei Li, Feng Li, Zhi-qian Chen,
    Anisotropies of elasticity and thermal conductivity in some novel superhard materials,
    Computational Materials Science 88 (2014) 103-109 ( abstract )
  444. Yong Kai Wei et al.,
    Pressure induced metallization of SiH4(H2)2 via first-principles calculations,
    Computational Materials Science 88 (2014) 116-123 ( abstract )
  445. Zhenlong Lv, Cai Cheng, Yan Cheng, Xiangrong Chen, Guangfu Ji,
    Elastic, thermodynamic and electronic properties of LaF3 under pressure from first principles,
    Computational Materials Science 89 (2014) 57-64 ( abstract )
  446. Jiahua Chen et al.,
    Electronic structure, magnetism and phase stability of isostructural Ga2MnCo-Ga2MnV Heusler alloys from first principles,
    Computational Materials Science 89 (2014) 130-136 ( abstract )
  447. Nan Dong et al.,
    Stress effects on stability and diffusion behavior of sulfur impurity in nickel: A first-principles study,
    Computational Materials Science 90 (2014) 137-142 ( abstract )
  448. Yuelei Bai, Xiaodong He, Rongguo Wang, Shuai Wang, Fanyu Kong,
    Effect of transition metal (M) and M-C slabs on equilibrium properties of Al-containing MAX carbides: An ab initio study,
    Computational Materials Science 91 (2014) 28-37 ( abstract )
  449. Jianjun Liu, Shifu Chen, Qinzhuang Liu, Yongfa Zhu, Yanfeng Lu,
    Density functional theory study on electronic and photocatalytic properties of orthorhombic AgInS2,
    Computational Materials Science 91 (2014) 159-164 ( abstract )
  450. Dong Chen et al.,
    First-principles investigation of mechanical, electronic and optical properties of Al3Sc intermetallic compound under pressure,
    Computational Materials Science 91 (2014) 165-172 ( abstract )
  451. Lin-Wei Ruan, Yu-Jun Zhu, Ling-Guang Qiu, Yu-Peng Yuan, Yun-Xiang Lu,
    First principles calculations of the pressure affection to g-C3N4,
    Computational Materials Science 91 (2014) 258-265 ( abstract )
  452. Jianping Long, Lijun Yang, Wen Huang,
    Theoretical prediction of the fundamental properties for the ternary MgYZn and Mg0.9YZn1.06 alloys,
    Computational Materials Science 91 (2014) 315-319 ( abstract )
  453. Min Liu, Yan Cheng, Jiao-Nan Yuan, Guang-Fu Ji, Min Gong,
    Elastic and electronic properties of LiBSi2 under pressure from first principles,
    Computational Materials Science 92 (2014) 231-237 ( abstract )
  454. Y. Cheng, Z.L. Lv, X.R. Chen, L.C. Cai,
    Structural, electronic and elastic properties of AlFe2B2: First-principles study,
    Computational Materials Science 92 (2014) 253-257 ( abstract )
  455. Y.H. Duan, Y. Sun, M.J. Peng,
    First-principles investigations on Pb-Ba intermetallic compounds,
    Computational Materials Science 92 (2014) 258-266 ( abstract )
  456. C.M. Li, S.M. Zeng, Z.Q. Chen, N.P. Cheng, T.X. Chen,
    First-principles calculations of elastic and thermodynamic properties of the four main intermetallic phases in Al-Zn-Mg-Cu alloys,
    Computational Materials Science 93 (2014) 210-220 ( abstract )
  457. Hao Tian, Zheng-Tang Liu, Qi-Jun Liu, Ning-Chao Zhang, Fu-Sheng Liu,
    Structural, mechanical, electronic and optical properties of layered ternary nitrides SrZrN2 and SrHfN2: First-principles calculations,
    Computational Materials Science 93 (2014) 249-254 ( abstract )
  458. Xiaochao Zhang et al.,
    Theoretical insights into the adsorption of monatomic Ag on the (2x2) BiOCl (0 0 1) surfaces,
    Computational Materials Science 95 (2014) 113-120 ( abstract )
  459. Jinhuan Jia et al.,
    First-principles investigation of elastic and thermodynamic properties of SiCN under pressure,
    Computational Materials Science 95 (2014) 228-234 ( abstract )
  460. Huimin Xiang, Zhihai Feng, Yanchun Zhou,
    Dynamical and dielectric properties of MP2O7 (M = Ti, Zr, and Hf): A first-principles investigation,
    Computational Materials Science 95 (2014) 371-376 ( abstract )
  461. Xiaozheng Zhang, Erjun Zhao, Zhijian Wu, Kai Li, Qingyu Hou,
    Phase stability and mechanical properties of ruthenium borides from first principles calculations,
    Computational Materials Science 95 (2014) 377-383 ( abstract )
  462. A. Basak, D. Dasa D. Sen, K.K. Chattopadhyay,
    Theoretical insights into the electronic and magnetic behaviors of the metal substituted 1H-MoS2 systems: Their potential towards CO adsorption and sensing,
    Computational Materials Science 95 (2014) 399-407 ( abstract )
  463. Jinglian Du, Bin Wen, Roderick Melnik,
    Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study,
    Computational Materials Science 95 (2014) 451-455 ( abstract )
  464. Shiqing Ma, Ying Liu, Jinwen Ye, Hao Zhang, Jia Pang,
    Theoretical study on the elastic, electronic and thermodynamic properties of trigonal-type Cr2N under high pressures,
    Computational Materials Science 95 (2014) 620-625 ( abstract )
  465. Bin Zhang,
    Structural properties of a hypothetical H6-Boron with three-dimensional all sp2 network,
    Solid State Communications 177 (2014) 50-53 ( abstract )
  466. J.N. Liao, K. Li, F. Wang, X.S. Zeng, N.G. Zhou,
    Properties of Mg2Si (100) surfaces: A first-principles study,
    Solid State Communications 183 (2014) 41-46 ( abstract )
  467. Ran Yu, Yehua Jiang, Rong Zhou,
    First-principle studies of the stability, electronic and elastic properties of trigonal-type M2N (M=Cr, V, Nb and Ta),
    Solid State Communications 186 (2014) 32-37 ( abstract )
  468. Yuki Obukuro et al.,
    Electronic structure of Eu2+-doped SrAl2O4 using modified Becke-Johnson exchange potential,
    Solid State Communications 186 (2014) 46-49 ( abstract )
  469. Li-ping Feng, Zhi-qiang Wang, Zheng-tang Liu,
    First-principles calculations on mechanical and elastic properties of 2H- and 3R-WS2 under pressure,
    Solid State Communications 187 (2014) 43-47 ( abstract )
  470. Xin-Dian Liu, Tao Xing,
    First-principles calculations of electronic structures and optical properties of group-IIIA elements doped wurtzite CdS,
    Solid State Communications 187 (2014) 72-76 ( abstract )
  471. L. Khaber, A. Beniaiche, A. Hachemi,
    Electronic and optical properties of SrTiO3 under pressure effect: Ab initio study,
    Solid State Communications 189 (2014) 32-37 ( abstract )
  472. Suhong Zhang et al.,
    Mechanical and electronic properties of Rh and Rh3Zr from first-principles calculation,
    Solid State Communications 189 (2014) 43-46 ( abstract )
  473. Yifei Chen, Jinfeng Yang, Wenbo Mi, Qinggong Song, Huiyu Yan,
    Ferromagnetism in Cu-doped MgO: Density-functional calculations,
    Solid State Communications 194 (2014) 1-5 ( abstract )
  474. Xiao-Sheng Song, Shengjie Dong, Hui Zhao,
    Ab initio calculation of half-metallic ferromagnetism in zinc-blende (CaN)1/(AlN)x and (CaN)x/(AlN)1 (x=2, 3) (001) superlattices,
    Solid State Communications 194 (2014) 43-47 ( abstract )
  475. Prayoonsak Pluengphon, Thiti Bovornratanaraks, Sornthep Vannarat, Udomsilp Pinsook,
    Structural and mechanical properties of GaAs under pressure up to 200 GPa,
    Solid State Communications 195 (2014) 26-30 ( abstract )
  476. P.L. Zhou et al.,
    Electronic and optical properties of Co-doped 3C-SiC from density functional calculations,
    Solid State Communications 196 (2014) 28-31 ( abstract )
  477. Ming He, X. He, L. Lin, B. Song, Z.H. Zhang,
    Study on spin polarization of non-magnetic atom in diluted magnetic semiconductor: The case of Al-doped 4H-SiC,
    Solid State Communications 197 (2014) 44-48 ( abstract )
  478. Shengjie Dong, Hui Zhao,
    Magnetism driven by non-metal interstitials from first-principles prediction: The case of hydrogen- and fluorine-doped calcium monoxide with rock-salt structure,
    Solid State Communications 199 (2014) 11-16 ( abstract )
  479. H. Terrones et al.,
    New First Order Raman-active Modes in Few Layered Transition Metal Dichalcogenides,
    Scientific Reports 4 (2014) 4215 ( abstract )
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    Nitrogen concentration driving the hardness of rhenium nitrides,
    Scientific Reports 4 (2014) 4797 ( abstract )
  481. Ruge Quhe et al.,
    Does the Dirac Cone Exist in Silicene on Metal Substrates?
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    Miscibility and ordered structures of MgO-ZnO alloys under high pressure,
    Scientific Reports 4 (2014) 5759 ( abstract )
  483. Zamaan Raza, Ion Errea, Artem R. Oganov & A. Marco Saitta,
    Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations,
    Scientific Reports 4 (2014) 5889 ( abstract )
  484. Zhemi Xu et al.,
    Reversible Hydrophobic to Hydrophilic Transition in Graphene via Water Splitting Induced by UV Irradiation,
    Scientific Reports 4 (2014) 6450 ( abstract )
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    Evidence of Type-II Band Alignment in III-nitride Semiconductors: Experimental and theoretical investigation for In0.17Al0.83N/GaN heterostructures,
    Scientific Reports 4 (2014) 6521 ( abstract )
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    Phase transitions, mechanical properties and electronic structures of novel boron phases under high-pressure: A first-principles study,
    Scientific Reports 4 (2014) 6786 ( abstract )
  487. Changzeng Fan, Ye Jin, Jian Li, Xu Dong,
    A Novel Stable Binary BeB2 phase,
    Scientific Reports 4 (2014) 6993 ( abstract )
  488. Yandong Ma, Ying Dai, Wei Wei, Baibiao Huang & Myung-Hwan Whangbo,
    Strain-induced quantum spin Hall effect in methyl-substituted germanane GeCH3,
    Scientific Reports 4 (2014) 7297 ( abstract )
  489. Sathish Kumar Ramakrishnan, Marta Martin, Thierry Cloitre, Lucyna Firlej, and Csilla Gergely,
    Molecular Mechanism of Selective Binding of Peptides to Silicon Surface,
    J. Chem. Inf. Model. 54 (2014) 2117-2126 ( abstract )
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    A p-type Ti(IV)-based metal-organic framework with visible-light photo-response,
    Chemical Communications 50 (2014) 3786-3788 ( abstract )
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    Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale,
    Chemical Communications 50 (2014) 6744-6747 ( abstract )
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    Low energy structural dynamics and constrained libration of Li(NH3)4, the lowest melting point metal,
    Chemical Communications 50 (2014) 10778-10781 ( abstract )
  493. Davide Presti, Alfonso Pedone, Maria Cristina Menziani, Bartolomeo Civalleri and Lorenzo Maschio,
    Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation,
    CrystEngComm 16 (2014) 102-109 ( abstract )
  494. Michael Fischer and Robert G. Bell,
    Interaction of hydrogen and carbon dioxide with sod-type zeolitic imidazolate frameworks: a periodic DFT-D study,
    CrystEngComm 16 (2014) 1934-1949 ( abstract )
  495. Zhong-Zhen Luo et al.,
    Ba18F18In8S21 and Ba9F10In4S10: new kind of mixed anion compounds with the novel low-dimensional structure,
    CrystEngComm 16 (2014) 2788-2794 ( abstract )
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    Raman spectroscopy and density functional theory analyses of the melt structure in a Li2B4O7 crystal growth system,
    CrystEngComm 16 (2014) 3086-3090 ( abstract )
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    Structure determination of the theophylline-nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study,
    CrystEngComm 16 (2014) 3141-3147 ( abstract )
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    Sodium-rare earth carbonates with shorite structure and large second harmonic generation response,
    CrystEngComm 16 (2014) 4414-4421 ( abstract )
  499. Martin Dracinsky, Michal Sala and Paul Hodgkinson,
    Dynamics of water molecules and sodium ions in solid hydrates of nucleotides,
    CrystEngComm 16 (2014) 6756-6764 ( abstract )
  500. Dajiang Mei et al.,
    Ag3Ga3SiSe8: a new infrared nonlinear optical material with a chalcopyrite structure,
    CrystEngComm 16 (2014) 6836-6840 ( abstract )
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    35Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition,
    CrystEngComm 16 (2014) 7334-7356 ( abstract )
  502. Jean-Baptiste Arlin et al.,
    Structure and stability of two polymorphs of creatine and its monohydrate,
    CrystEngComm 16 (2014) 8197-8204 ( abstract )
  503. Nerea Mercadal et al.,
    O- vs. N-protonation of 1-dimethylaminonaphthalene-8-ketones: formation of a peri N-C bond or a hydrogen bond to the pi-electron density of a carbonyl group,
    CrystEngComm 16 (2014) 8363-8374 ( abstract )
  504. M. Makowska-Janusik, I. V. Kityk, G. Myronchuk, O. Zamuraeva and O. V. Parasyuk,
    Manifestation of intrinsic defects in the band structures of quaternary chalcogenide Ag2In2SiSe6 and Ag2In2GeSe6 crystals,
    CrystEngComm 16 (2014) 9534-9544 ( abstract )
  505. Tongqing Sun et al.,
    Growth and properties of a noncentrosymmetric polyphosphate CsLa(PO3)4 crystal with deep-ultraviolet transparency,
    CrystEngComm 16 (2014) 10497-10504 ( abstract )
  506. Cheng-Yang Yue et al.,
    [TM(en)3][SnSb4S9] (TM = Ni, Co): 3D Chiral Framework of Mixed Main-Group Metals and [Mn(dien)2]2Sb4S9: 1D Chains with Mixed-Valent Sb Centers,
    Crystal Growth & Design 14 (2014) 101-109 ( abstract )
  507. Doris E. Braun, Jennifer A. McMahon, Lien H. Koztecki, Sarah L. Price and Susan M. Reutzel-Edens,
    Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape,
    Crystal Growth & Design 14 (2014) 2056-2072 ( abstract )
  508. Liliana Mazur et al.,
    Substituent and Solvent Effects on Intermolecular Interactions in Crystals of N-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies,
    Crystal Growth & Design 14 (2014) 2263-2281 ( abstract )
  509. Li-Ming Yang, Guo-Yong Fang, Jing Ma, Eric Ganz, and Sang Soo Han,
    Band Gap Engineering of Paradigm MOF-5,
    Crystal Growth & Design 14 (2014) 2532-2541 ( abstract )
  510. Agris Berzins, Edgards Skarbulis, Toms Rekis, and Andris Actins,
    On the Formation of Droperidol Solvates: Characterization of Structure and Properties,
    Crystal Growth & Design 14 (2014) 2654-2664 ( abstract )
  511. Thomas Bernert et al.,
    Determination of the Crystal Structure of Hexaphenyldisilane from Powder Diffraction Data and Its Thermodynamic Properties,
    Crystal Growth & Design 14 (2014) 2937-2944 ( abstract )
  512. Joe Ridout, Louise S. Price, Judith A. K. Howard, and Michael R. Probert,
    Polymorphism Arising from Differing Rates of Compression of Liquids,
    Crystal Growth & Design 14 (2014) 3384-3391 ( abstract )
  513. Sten O. Nilsson Lill and Anders Broo,
    Molecule VI: Sulfonimide or Sulfonamide?
    Crystal Growth & Design 14 (2014) 3704-3710 ( abstract )
  514. Doris E. Braun, Maria Orlova, and Ulrich J. Griesser,
    Creatine: Polymorphs Predicted and Found,
    Crystal Growth & Design 14 (2014) 4895-4900 ( abstract )
  515. A. Pawlukojc, K. Holderna-Natkaniec, G. Bator, I. Natkaniec,
    L-glutamine: Dynamical properties investigation by means of INS, IR, RAMAN, 1H NMR and DFT techniques,
    Chemical Physics 443 (2014) 17-25 ( abstract )
  516. A. Pawlukojc, L. Hetmanczyk,
    INS, DFT and temperature dependent IR investigations of dynamical properties of low temperature phase of choline chloride,
    Chemical Physics 445 (2014) 31-37 ( abstract )
  517. Bingyun Ao, Zhengjun Zhang, Tao Tang, Yiping Zhao,
    Potential enhancement of superconductivity in MgB2 nanosheets: First-principles calculations,
    Chemical Physics Letters 591 (2014) 185-188 ( abstract )
  518. K. Ramesh Babu, G. Vaitheeswaran,
    Structural and vibrational properties of nitrogen-rich energetic material guanidinium 2-methyl-5-nitraminotetrazolate,
    Chemical Physics Letters 592 (2014) 132-137 ( abstract )
  519. Guihua Li et al.,
    Manifold electronic structure transition of hybrid silicane-silicene nanoribbons,
    Chemical Physics Letters 595-596 (2014) 20-24 ( abstract )
  520. Kacper Druzbicki and Ireneusz Natkaniec,
    Vibrational properties of water retained in graphene oxide,
    Chemical Physics Letters 600 (2014) 106-111 ( abstract )
  521. Min Li, Feng Li, Peng Gang Yin,
    Tailoring the band structure of β-Bi2O3 by co-doping for realized photocatalytic hydrogen generation,
    Chemical Physics Letters 601 (2014) 92-97 ( abstract )
  522. S. Appalakondaiah, G. Vaitheeswaran, S. Lebegue,
    Structural, elastic, optical properties and quasiparticle band structure of solid cyanuric triazide,
    Chemical Physics Letters 605-606 (2014) 10-15 ( abstract )
  523. Irena Majerz, Ireneusz Natkaniec,
    Proton vibrations in 2,4,6-trimethylpyridinium pentachlorophenolate,
    Chemical Physics Letters 608 (2014) 289-294 ( abstract )
  524. Jiri Czernek, Jiri Brus,
    The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra,
    Chemical Physics Letters 608 (2014) 334-339 ( abstract )
  525. Jia Li, Hongdong Li, Hong Yin,
    Structural evolution, tunable electronic and magnetic properties of bare and semi-hydrogenated two-dimensional cubic boron nitride nanosheets,
    Chemical Physics Letters 610-611 (2014) 198-203 ( abstract )
  526. Elisa Gambuzzi, Thibault Charpentier, Maria Cristina Menziani, Alfonso Pedone,
    Computational interpretation of 23Na MQMAS NMR spectra: A comprehensive investigation of the Na environment in silicate glasses,
    Chemical Physics Letters 612 (2014) 56-61 ( abstract )
  527. Huamin Zhang, Xiaohui Yu, John A. McLeod, Xuhui Sun,
    First-principles study of Cu-doping and oxygen vacancy effects on TiO2 for water splittings,
    Chemical Physics Letters 612 (2014) 106-110 ( abstract )
  528. Max J. Hoffmann, Karsten Reuter,
    CO Oxidation on Pd(100) Versus PdO(101)- (√5 x √5)R27° : First-Principles Kinetic Phase Diagrams and Bistability Conditions,
    Topics in Catalysis 57 (2014) 159-170 ( abstract )
  529. Xin Ge et al.,
    Mechanism study on Raney nickel-catalyzed amination of resorcinol,
    Catalysis Communications 46 (2014) 201-207 ( abstract )
  530. Shinya Higashimoto et al.,
    Influence of metal ions on the photocatalytic activity: Selective oxidation of benzyl alcohol on iron (III) ion-modified TiO2 using visible light,
    Journal of Catalysis 311 (2014) 137-143 ( abstract )
  531. Anthony Kermagoret et al.,
    Chlorodiethylaluminum supported on silica: A dinuclear aluminum surface species with bridging μ2-Cl-ligand as a highly efficient co-catalyst for the Ni-catalyzed dimerization of ethene,
    Journal of Catalysis 313 (2014) 46-54 ( abstract )
  532. Weirong Zhao et al.,
    Enhanced nitrogen photofixation on Fe-doped TiO2 with highly exposed (1 0 1) facets in the presence of ethanol as scavenger,
    Applied Catalysis B 144 (2014) 468–477 ( abstract )
  533. Xiaochao Zhang et al.,
    Facile composition-controlled preparation and photocatalytic application of BiOCl/Bi2O2CO3 nanosheets,
    Applied Catalysis B 150-151 (2014) 486-495 ( abstract )
  534. Haifeng Shi, Guoqing Chen, Zhigang Zou,
    Platinum loaded NaNbO3-xNx with nanostep surface nanostructures toward enhanced visible-light photocatalytic activity,
    Applied Catalysis B 156-157 (2014) 378-384 ( abstract )
  535. Payam Kaghazchi et al.,
    Theoretical Study of Carbon Adsorption on Re Surfaces: Morphological Instability,
    Catalysis Letters 144 (2014) 1667-1673 ( abstract )
  536. Shixia Liao, Yumei Chi, Hao Yu, Hongjuan Wang and Feng Peng,
    Tuning the Selectivity in the Aerobic Oxidation of Cumene Catalyzed by Nitrogen-Doped Carbon Nanotubes,
    ChemCatChem 6 (2014) 555-560 ( abstract )
  537. Yingjie Zhang et al.,
    Theoretical and experimental Raman spectroscopic studies of synthetic thorutite (ThTi2O6),
    Journal of Nuclear Materials 446 (2014) 68-72 ( abstract )
  538. Junji Matsunaga, Kan Sakamoto, Hiroaki Muta & Shinsuke Yamanaka,
    Dependence of vacancy concentration on morphology of helium bubbles in oxide ceramics,
    Journal of Nuclear Science and Technology 516 (2014) 1231-1240 ( abstract )
  539. Shunpei Yamazaki et al.,
    Back-channel-etched thin-film transistor using c-axis-aligned crystal In-Ga-Zn oxide,
    Journal of the Society for Information Display 22 (2014) 55-67 ( abstract )
  540. Jiushuai Deng, Shuming Wen, Xiumin Chen, Yongjun Xian, Dandn Wu,
    Dynamic Simulation of the Thermal Decomposition of Pyrite Under Vacuum,
    Metallurgical and Materials Transactions A 45 (2014) 2445-2452 ( abstract )
  541. Yaojun Lin et al.,
    Stress-Induced Grain Growth in an Ultra-Fine Grained Al Alloy,
    Metallurgical and Materials Transactions A 45 (2014) 2673-2688 ( abstract )
  542. Jinhuan Yao, Yanwei Li, Xuanhai Li, Shiru Le,
    First-Principles Investigation on the Electronic Structure and Stability of In-Substituted ZnFe2O4,
    Metallurgical and Materials Transactions A 45 (2014) 3686-3693 ( abstract )
  543. Yaojun Lin et al.,
    Stress-Induced Grain Growth in an Ultra-Fine Grained Al Alloy,
    Metallurgical and Materials Transactions B 45 (2014) 1948-1964 ( abstract )
  544. Jian-Hua Chen, Xian-Hao Long, Li-Hong Lan, Qian He,
    Thermodynamics and density functional theory study of potassium dichromate interaction with galena,
    International Journal of Minerals, Metallurgy, and Materials 21 (2014) 947-954 ( abstract )
  545. S.K. Tripathy, V. Kumar,
    Electronic, elastic and optical properties of ZnGeP2 semiconductor under hydrostatic pressures,
    Materials Science and Engineering: B 182 (2014) 52-58 ( abstract )
  546. Y. Li, S. Y. Luo, J. H. Li, J. B. Liu, B. X. Liu,
    Interatomic potential to predict the glass-forming ability of Ni-Nb-Mo ternary alloys,
    Journal of Materials Science 49 (2014) 7263-7272 ( abstract )
  547. Yuhong Huang, Wanqi Jie, Yan Zhou, Gangqiang Zha,
    Structural Stability and Half Metallic Features of Zn0.5Cr0.5S under Pressure,
    Journal of Materials Science & Technology 30 (2014) 234-238 ( abstract )
  548. Yanchun Zhou, Huimin Xiang, Zhihai Feng,
    Theoretical Investigation on Mechanical and Thermal Properties of a Promising Thermal Barrier Material: Yb3Al5O12,
    Journal of Materials Science & Technology 30 (2014) 631-638 ( abstract )
  549. Yanfang Zhao, Jie Gong, Haiying Yang, Ping Yang,
    Impact of high pressure on the optical and electrical properties of indium-doped n-type wurtzite zinc oxide according to first principles,
    Materials Science in Semiconductor Processing 19 (2014) 66-71 ( abstract )
  550. Yan-Xiao Han et al.,
    Energy gap tuning and optical properties of γ-Si3N4 doped with Fe, Co and Ni,
    Materials Science in Semiconductor Processing 27 (2014) 474-481 ( abstract )
  551. Shiyi Zhou, Jianping Long, Wen Huang,
    Theoretical prediction of the fundamental properties of ternary bismuth tellurohalides,
    Materials Science in Semiconductor Processing 27 (2014) 605-610 ( abstract )
  552. Qi-Jun Liu, Zheng-Tang Liu,
    Structural, elastic, and mechanical properties of germanium dioxide from first-principles calculations,
    Materials Science in Semiconductor Processing 27 (2014) 765-776 ( abstract )
  553. Tariq Mahmood et al.,
    Elastic, electronic and optical properties of baddeleyite TiO2 by first-principles,
    Materials Science in Semiconductor Processing 27 (2014) 958-965 ( abstract )
  554. Natalia Gorska et al.,
    A comprehensive study on crystal structure, thermal behavior, and molecular dynamics of [Sr(DMSO)4(NO3)2],
    Journal of Coordination Chemistry 67 (2014) 3135-3154 ( abstract )
  555. V. Kumar, S.K. Tripathy,
    First-principle calculations of the electronic, optical and elastic properties of ZnSiP2 semiconductor,
    Journal of Alloys and Compounds 582 (2014) 101–107 ( abstract )
  556. Z. Q. Lv et al.,
    Electronic and elastic properties of ε-phases Cr2-xVxN (x = 0, 1, 2) from density-functional calculations,
    Journal of Alloys and Compounds 583 (2014) 79–84 ( abstract )
  557. Jiao Zhao-Yong, Ma Shu-Hong, Huang Xiao-Fen,
    A first-principles study on the structural, mechanical, electronic and optical properties of the Cr2(AlxGe1-x)C alloys,
    Journal of Alloys and Compounds 583 (2014) 607–613 ( abstract )
  558. Chen Ling, Li Qin Zhou, Debasish Banerjee, Hongfei Jia,
    Band structures of ZnTe:O alloys with isolated oxygen and with clustered oxygen impurities,
    Journal of Alloys and Compounds 584 (2014) 289–294 ( abstract )
  559. Chuan-Zhao Zhang, Xiao-Yu Kuang, Yuan-Yuan Jin, Xiao-Zhen Yan, Xiao-Fen Huang,
    Structural stability and elastic properties of IrSi in B31 and B20-phase from first-principles calculations,
    Journal of Alloys and Compounds 585 (2014) 491–496 ( abstract )
  560. H.L. Zhang, Y.F. Han, J. Wang, Y.B. Dai, B.D. Sun,
    An ab initio molecular dynamics study on the structural and electronic properties of AlB2, TiB2 and (Alx,Ti(1-x))B2 in Al-Ti-B master alloys,
    Journal of Alloys and Compounds 585 (2014) 529–534 ( abstract )
  561. Y.H. Duan, Y. Sun, M.J. Peng, S.G. Zhou,
    Ab-initio investigations on elastic properties in L12 structure Al3Sc and Al3Y under high pressure,
    Journal of Alloys and Compounds 585 (2014) 587–593 ( abstract )
  562. Hongwei Yu, Shilie Pan, Hongping Wu, Xin Su, Zhihua Yang,
    Synthesis, structures, optical properties and electronic structures of two mixed metal borates MBaB5O9 (M = Na, K),
    Journal of Alloys and Compounds 585 (2014) 602–607 ( abstract )
  563. Djellal Cherrad,
    First-principles studies on (0 0 1) surface electronic bonding and magnetic properties of ZnCMn3 and ZnNMn3 intermetallic antiperovskites type compounds,
    Journal of Alloys and Compounds 586 (2014) 230-238 ( abstract )
  564. Edgar Volker, Federico J. Williams, Timo Jacob, David J. Schiffrin,
    ARXPS and DFT studies of thermally induced Pb surface segregation on Au/Cu alloys,
    Journal of Alloys and Compounds 586 (2014) 475-478 ( abstract )
  565. Joseph H. MacNeil et al.,
    Synthesis, structure, physicochemical characterization and electronic structure of thio-lithium super ionic conductors, Li4GeS4 and Li4SnS4,
    Journal of Alloys and Compounds 586 (2014) 736-744 ( abstract )
  566. G. Sai Gautam, K.C. Hari Kumar,
    Elastic, thermochemical and thermophysical properties of rock salt-type transition metal carbides and nitrides: A first principles study,
    Journal of Alloys and Compounds 587 (2014) 380-386 ( abstract )
  567. XuPeng Gao, YeHua Jiang, Rong Zhou, Jing Feng,
    Stability and elastic properties of Y-C binary compounds investigated by first principles calculations,
    Journal of Alloys and Compounds 587 (2014) 819-826 ( abstract )
  568. Anqing Jiao et al.,
    Synthesis, structure, and characterization of a new rubidium cadmium borate: RbCdB3O6,
    Journal of Alloys and Compounds 588 (2014) 514-518 ( abstract )
  569. S. Bensalem, M. Chegaar, D. Maouche, A. Bouhemadou,
    Theoretical study of structural, elastic and thermodynamic properties of CZTX (X = S and Se) alloys,
    Journal of Alloys and Compounds 589 (2014) 137-142 ( abstract )
  570. Qi-Jun Liu, Ning-Chao Zhang, Fu-Sheng Liu, Zheng-Tang Liu,
    Structural, mechanical and electronic properties of OsTM and TMOs2 (TM = Ti, Zr and Hf): First-principles calculations,
    Journal of Alloys and Compounds 589 (2014) 278-282 ( abstract )
  571. Chuanhui Xia, Feng Wang, Chunlian Hu,
    Theoretical and experimental studies on electronic structure and optical properties of Cu-doped ZnO,
    Journal of Alloys and Compounds 589 (2014) 604-608 ( abstract )
  572. Y.H. Duan, B. Huang, Y. Sun, M.J. Peng, S.G. Zhou,
    Stability, elastic properties and electronic structures of the stable Zr-Al intermetallic compounds: A first-principles investigation,
    Journal of Alloys and Compounds 590 (2014) 50-60 ( abstract )
  573. Ma Shu-Hong, Jiao Zhao-Yong, Huang Xiao-Fen,
    First-principles study of ceramic material (Ti1-xNbx)2AlC compounds and its compressive behavior under pressure up to 55 GPa,
    Journal of Alloys and Compounds 591 (2014) 110-116 ( abstract )
  574. Jing-Jing Wang, Xiao-Yu Kuang, Yuan-Yuan Jin, Cheng Lu, Xiao-Fen Huang,
    Theoretical investigation on the structural phase transition, elastic properties and hardness of RhSi under high pressure,
    Journal of Alloys and Compounds 592 (2014) 42-47 ( abstract )
  575. Zhi-Jun Zhang et al.,
    Preparation, electronic structure and luminescence properties of Ce3+-activated CaZnOS under UV and X-ray excitation,
    Journal of Alloys and Compounds 592 (2014) 73-79 ( abstract )
  576. Y.H. Duan, Y. Sun, M.J. Peng, S.G. Zhou,
    Anisotropic elastic properties of the Ca-Pb compounds,
    Journal of Alloys and Compounds 595 (2014) 14-21 ( abstract )
  577. Lijuan Zhou, Kehe Su, Yanli Wang, Qingfeng Zeng, Yulong Li,
    First-principles study of the properties of Li, Al and Cd doped Mg alloys,
    Journal of Alloys and Compounds 596 (2014) 63-68 ( abstract )
  578. Jia Li, Heyan Liu, Zhidong Zhang, Shaoling Zhang, Xuewen Xu,
    Obtaining half-metallic ferrimagnetism and antiferromagnetism by doping Mn and Fe for DO3-type Heusler compound Cr3Si,
    Journal of Alloys and Compounds 597 (2014) 8-14 ( abstract )
  579. S. He et al.,
    An interplay of sulfur and phosphorus at the γ-Ni/γ'-Ni3Al interface,
    Journal of Alloys and Compounds 597 (2014) 243-248 ( abstract )
  580. Z.Q. Lv et al.,
    Atomistic study on phase stability and electronic structures of Z phase CrNbNx (x = 1, 2, 3),
    Journal of Alloys and Compounds 598 (2014) 89-94 ( abstract )
  581. Yuehui Wang et al.,
    Metallization and softening of B6O at high pressure,
    Journal of Alloys and Compounds 600 (2014) 71-77 ( abstract )
  582. Lin Hao et al.,
    Layered B-site cation ordering: A key factor in ferrimagnetism of Y2MnCrO6,
    Journal of Alloys and Compounds 601 (2014) 14-18 ( abstract )
  583. Lei Guo, Wenpo Li, Wenjiang Feng, Zhipeng Zhang, Shengtao Zhang,
    Thermodynamics, core-level spectroscopy, morphology, and work function study of different TiCl3 crystalline phases: A theoretical approach,
    Journal of Alloys and Compounds 602 (2014) 66-71 ( abstract )
  584. Cai Cheng, Zhen-Long Lv, Yan Cheng, Guang-Fu Ji,
    Structural, elastic and electronic properties of CuYO2 from first-principles study,
    Journal of Alloys and Compounds 603 (2014) 183-189 ( abstract )
  585. Z. Q. Lv et al.,
    Structural properties, phase stability and theoretical hardness of Cr23-xMxC6 (M = Mo, W; x = 0-3),
    Journal of Alloys and Compounds 607 (2014) 207-214 ( abstract )
  586. Ji-Dong Zhang, Kun Yang,
    Theoretical study of the thermodynamic properties of cubic Zr3N4 and Hf3N4 under high pressures,
    Journal of Alloys and Compounds 608 (2014) 90-94 ( abstract )
  587. X.Y. Shu, S.Q. Lu, G.F. Li, J.W. Liu, P. Peng,
    Nb solution influencing on phase transformation temperature of Ni47Ti44Nb9 alloy,
    Journal of Alloys and Compounds 609 (2014) 156-161 ( abstract )
  588. M. Ferhi, K. Horchani-Naifer, C. Bouzidi, H. Elhouichet, M. Ferid,
    Crystal structure, electronic properties and optical band gap of KLa(1-x)Eux(PO3)4,
    Journal of Alloys and Compounds 609 (2014) 222-227 ( abstract )
  589. Tingting Tan, Tingting Guo, Zhengtang Liu,
    Au doping effects in HfO2-based resistive switching memory,
    Journal of Alloys and Compounds 610 (2014) 388-391 ( abstract )
  590. XiaoYu Chong, YeHua Jiang, Rong Zhou, Jing Feng,
    Elastic properties and electronic structures of CrxBy as superhard compounds,
    Journal of Alloys and Compounds 610 (2014) 684-694 ( abstract )
  591. Liwei Shi et al.,
    First-principles study of structural, elastic and lattice dynamical properties of chalcopyrite BeSiV2 and MgSiV2 (V = P, As, Sb),
    Journal of Alloys and Compounds 611 (2014) 210-218 ( abstract )
  592. Zuohong Lin et al.,
    Three new chalcohalides, Ba4Ge2PbS8Br2, Ba4Ge2PbSe8Br2 and Ba4Ge2SnS8Br2: Syntheses, crystal structures, band gaps, and electronic structures,
    Journal of Alloys and Compounds 611 (2014) 422-426 ( abstract )
  593. Dongyun Zhang et al.,
    Simulation of magnesium hydroxide surface and interface,
    Journal of Alloys and Compounds 612 (2014) 315-322 ( abstract )
  594. Li-ping Feng, Jie Su, Zheng-tang Liu,
    Effect of vacancies on structural, electronic and optical properties of monolayer MoS2: A first-principles study,
    Journal of Alloys and Compounds 613 (2014) 122-127 ( abstract )
  595. Yong-Hua Duan, Wen-Cheng Hu, Yong Sun, Ming-Jun Peng,
    Structural and anisotropic elastic properties of Zintl M2Pb (M = Ca, Sr and Ba) compounds as a function of pressure,
    Journal of Alloys and Compounds 614 (2014) 334-344 ( abstract )
  596. C. S. Zhang et al.,
    Stability and properties of alloyed ε-(Fe1-xMx)3N nitrides (M = Cr, Ni, Mo, V, Co, Nb, Mn, Ti and Cu): A first-principles calculations,
    Journal of Alloys and Compounds 615 (2014) 854-862 ( abstract )
  597. Xian-Kun Liu, Wei Zhou, Zhou Zheng, Shu-Ming Peng,
    The elastic and thermodynamic properties of ZrMo2 from first principles calculations,
    Journal of Alloys and Compounds 615 (2014) 975-982 ( abstract )
  598. Ming-Hsien Lee, Yen-Chun Peng, Hsuan-Chung Wu,
    Effects of intrinsic defects on electronic structure and optical properties of Ga-doped ZnO,
    Journal of Alloys and Compounds 616 (2014) 122-127 ( abstract )
  599. Z. Khadraoui, C. Bouzidi, K. Horchani-Naifer, M. Ferid,
    Crystal structure, energy band and optical properties of dysprosium monophosphate DyPO4,
    Journal of Alloys and Compounds 617 (2014) 281-286 ( abstract )
  600. Wenlong Yin et al.,
    Syntheses, structures, optical properties, and electronic structures of KBaMSe3 (M = As, Sb),
    Journal of Alloys and Compounds 617 (2014) 287-291 ( abstract )
  601. Shili Shu, Feng Qiu, Cunzhu Tong, Xiaonan Shan, Qichuan Jiang,
    Effects of Fe, Co and Ni elements on the ductility of TiAl alloy,
    Journal of Alloys and Compounds 617 (2014) 302-305 ( abstract )
  602. Yan-Xiao Han, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma,
    Novel properties of γ-Si3N4 with C, O and F dopants,
    Journal of Alloys and Compounds 617 (2014) 518-524 ( abstract )
  603. Binhua Chu et al.,
    Ultrahard boron-rich tantalum boride: Monoclinic TaB4,
    Journal of Alloys and Compounds 617 (2014) 660-664 ( abstract )
  604. Ting-Feng Yi, Zi-Kui Fang, Ying Xie, Yan-Rong Zhu, Changsong Dai,
    Band structure analysis on olivine LiMPO4 and delithiated MPO4 (M = Fe, Mn) cathode materials>,
    Journal of Alloys and Compounds 617 (2014) 716-721 ( abstract )
  605. Andrew G. Harris, Charles M. Lukehart, Henrik J. Gronbeck,
    Anchoring of Pt and PtRu to carbon nanofibers studied by density functional theory calculations,
    Carbon 77 (2014) 880-885 ( abstract )
  606. Jizhou Jiang et al.,
    Dependence of electronic structure of g-C3N4 on the layer number of its nanosheets: A study by Raman spectroscopy coupled with first-principles calculations,
    Carbon 80 (2014) 213-221 ( abstract )
  607. Li Fu et al.,
    Electronic and elastic properties of Al4Ce binary compound under pressure via first-principles,
    Superlattices and Microstructures 69 (2014) 76-86 ( abstract )
  608. M. Ravindiran, P. Shankar,
    Spintronic based superlattice structure modelling for photovoltaic application,
    Superlattices and Microstructures 75 (2014) 79-88 ( abstract )
  609. S. Ramesh, S. Marutheeswaran, Jerald V. Ramaclus, Dolon Chapa Paul,
    Electronic structure study on 2D hydrogenated Icosagens nitride nanosheets,
    Superlattices and Microstructures 76 (2014) 213-220 ( abstract )
  610. Wei Wang et al.,
    Single crystalline VO2 nanosheets: A cathode material for sodium-ion batteries with high rate cycling performance,
    Journal of Power Sources 250 (2014) 181-187 ( abstract )
  611. Jun Zhou, Gang Chen, Kai Wu, Yonghong Cheng,
    The performance of La0.6Sr1.4MnO4 layered perovskite electrode material for intermediate temperature symmetrical solid oxide fuel cells,
    Journal of Power Sources 270 (2014) 418-425 ( abstract )
  612. L. Feng, E.K. Liu, W.X. Zhang, W.H. Wang, G.H. Wu,
    First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ,
    Journal of Magnetism and Magnetic Materials 351 (2014) 92–97 ( abstract )
  613. H.T. Chen, M.F. Yan, Y. You,
    Effect of N distribution on elastic and electronic properties of hexagonal ε-Fe6Nx by first-principles calculations,
    Journal of Magnetism and Magnetic Materials 354 (2014) 200-204 ( abstract )
  614. Baozeng Zhou, Shengjie Dong, Hui Zhao, Yanyu Liu, Ping Wu,
    Ferromagnetic spin-order in p-type N-doped SnO2 films prepared by thermal oxidation of SnNix,
    Journal of Magnetism and Magnetic Materials 362 (2014) 14-19 ( abstract )
  615. Jianguo Chen et al.,
    Site preference and electronic structure of Mn2RuSn: A theoretical study,
    Journal of Magnetism and Magnetic Materials 365 (2014) 132-137 ( abstract )
  616. H. Y. Jia et al.,
    Doping effect on electronic structures and band gap of inverse Heusler compound: Ti2CrSn,
    Journal of Magnetism and Magnetic Materials 367 (2014) 33-39 ( abstract )
  617. Yan Song, Shengjie Dong, Hui Zhao,
    First-Principles Study of Pressure-Induced Structural and Magnetic Phase Transitions of Binary Ferromagnets: MnSn and MnSb,
    Journal of Superconductivity and Novel Magnetism 27 (2014) 1257-1264 ( abstract )
  618. Hongying Lu, Lijun Yang, Wen Huang,
    Theoretical Investigations of the Electronic, Elastic, Thermodynamics Properties and the Superconducting Transition Temperature of MNiBN (M = La, Ca),
    Journal of Superconductivity and Novel Magnetism 27 (2014) 1671-1676 ( abstract )
  619. Zhen-Zhu Wan, Xin-Long Wan, Jiang-Ping Liu, Qing-Bo Wang,
    First Principles Study on the Effects of Cu Doping on the Magnetic Moment and Electronic Properties of V-Doped ZnO,
    Journal of Superconductivity and Novel Magnetism 27 (2014) 1945-1950 ( abstract )
  620. Li-Ming Yang,
    Quantum chemistry investigation of rigid A-IRMOF-M0 series (A = zinc, cadmium, and alkaline-earth metals) on crystal structure, electronic structure, formation energy, chemical bonding, and optical properties,
    Microporous and Mesoporous Materials 183 (2014) 218–233 ( abstract )
  621. Suhong Zhang et al.,
    Stability, elastic and electronic properties of the Rh-Zr compounds from first-principles calculations,
    Intermetallics 44 (2014) 31–36 ( abstract )
  622. Hua Hou et al.,
    First-principles investigations on structural, elastic, thermodynamic and electronic properties of Ni3X (X = Al, Ga and Ge) under pressure,
    Intermetallics 44 (2014) 110–115 ( abstract )
  623. Ayan Bhowmik et al.,
    Alloys based on Cr-Cr2Ta containing Si,
    Intermetallics 48 (2014) 62-70 ( abstract )
  624. Shuo Huang, Chuan-Hui Zhang, Rui-Zi Li, Jiang Shen, Nan-Xian Chen,
    Site preference and alloying effect on elastic properties of ternary B2 RuAl-based alloys,
    Intermetallics 51 (2014) 24-29 ( abstract )
  625. Dong Chen et al.,
    First-principles study of mechanical and electronic properties of TiB compound under pressure,
    Intermetallics 52 (2014) 64-71 ( abstract )
  626. Liangliang Gou, Yong Liu, Teng Yong Ng,
    An investigation on the crystal structures of Ti50Ni50-xCux shape memory alloys based on density functional theory calculations,
    Intermetallics 53 (2014) 20-25 ( abstract )
  627. Jinliang Ning et al.,
    Structural, elastic, electronic, and thermodynamic properties of intermetallic Zr2Cu: A first-principles study,
    Intermetallics 54 (2014) 7-14 ( abstract )
  628. I. Papadimitriou, C. Utton, A. Scott, P. Tsakiropoulos,
    Ab initio study of the intermetallics in Nb-Si binary system,
    Intermetallics 54 (2014) 125-132 ( abstract )
  629. Cai Cheng, Zhen-Long Lv, Yan Cheng, Xiang-Rong Chen, Ling-Cang Cai,
    A possible superhard orthorhombic carbon,
    Diamond and Related Materials 43 (2014) 49-54 ( abstract )
  630. Meng Hu et al.,
    Superhard and high-strength yne-diamond semimetals,
    Diamond and Related Materials 46 (2014) 15-20 ( abstract )
  631. M. Hu et al.,
    Covalent-bonded graphyne polymers with high hardness,
    Journal of Superhard Materials 36 (2014) 257-269 ( abstract )
  632. XiaoXia Li, JianYong Xiang, WenTao Hu,
    {111} twinning structure and interfacial energy in nonstoichiometric TiCx with ordered carbon vacancies,
    Materials Characterization 90 (2014) 94-98 ( abstract )
  633. Dipayan Sen, Ranjit Thapa and Kalyan Kumar Chattopadhyay,
    Rules of Boron-Nitrogen Doping in Defect Graphene Sheets: A First-Principles Investigation of Band-Gap Tuning and Oxygen Reduction Reaction Catalysis Capabilities,
    ChemPhysChem 15 (2014) 2542-2549 ( abstract )
  634. Nian-xiang Qiu, Cheng-hua Zhang and Ying Xue,
    Tuning Hydrogen Storage in Lithium-Functionalized BC2N Sheets by Doping with Boron and Carbon,
    ChemPhysChem 15 (2014) 3015-3025 ( abstract )
  635. Hua Ning, Zhiqiang Lan, Jiadong Bai, Jin Guo,
    Density function theory investigation on the thermodynamic properties of the Li-N-H system,
    Materials Chemistry and Physics 144 (2014) 484-490 ( abstract )
  636. M.G. Brik, O.V. Parasyuk, G.L. Myronchuk, I.V. Kityk,
    Specific features of band structure and optical anisotropy of Cu2CdGeSe4 quaternary compounds,
    Materials Chemistry and Physics 147 (2014) 155-161 ( abstract )
  637. Li-ping Feng, Jie Su, Shuai Chen, Zheng-tang Liu,
    First-principles investigations on vacancy formation and electronic structures of monolayer MoS2,
    Materials Chemistry and Physics 148 (2014) 5-9 ( abstract )
  638. Bheema Lingam Chittari,, Surya P. Tewari,
    Structural, bonding and elastic properties of Mg(NH2BH3)2, Ca(NH2BH3)2 and Sr(NH2BH3)2,
    Materials Chemistry and Physics 148 (2014) 364-370 ( abstract )
  639. Bi Jiang et al.,
    Structural and Thermodynamics Properties of TiC1-xNx-TiO1-xNx Solid Solutions: X-ray Diffraction and First-Principles Approaches,
    Journal of the American Ceramic Society 97 (2014) 1288-1295 ( abstract )
  640. Tiankai Yao et al.,
    Bulk Iodoapatite Ceramic Densified by Spark Plasma Sintering with Exceptional Thermal Stability,
    Journal of the American Ceramic Society 97 (2014) 2409-2412 ( abstract )
  641. Huimin Xiang, Zhihai Feng and Yanchun Zhou,
    Theoretical Investigations on the Structural, Electronic, Mechanical, and Thermal Properties of MP2O7 (M = Ti, Hf),
    Journal of the American Ceramic Society 97 (2014) 2484-2490 ( abstract )
  642. Bingtian Tu, Hao Wang, Xiao Liu, Weimin Wang and Zhengyi Fu,
    First-Principles Insight into the Composition-Dependent Structure and Properties of γ-Alon,
    Journal of the American Ceramic Society 97 (2014) 2996-3003 ( abstract )
  643. Shi-Yu Liy et al.,
    Structure, Phase Transition, and Electronic Properties of K1-xNaxNbO3 Solid Solutions from First-Principles Theory,
    Journal of the American Ceramic Society 97 (2014) 4019-4023 ( abstract )
  644. Yanhui Zhang, Jiemin Wang, Bin Liu, Jingyang Wang and Haibin Zhang,
    Understanding the Behavior of Native Point Defects in ZrC by First-Principles Calculations,
    Journal of the American Ceramic Society 97 (2014) 4024-4030 ( abstract )
  645. Zuocai Huang, Lei Zhang, Wei Pan,
    Antisite defect in nonstoichiometric yttrium aluminum garnet: Experimental and first-principles calculation,
    Journal of the European Ceramic Society 34 (2014) 783-790 ( abstract )
  646. Huimin Xiang, Zhihai Feng, Yanchun Zhou,
    Ab initio computations of electronic, mechanical, lattice dynamical and thermal properties of ZrP2O7,
    Journal of the European Ceramic Society 34 (2014) 1809-1818 ( abstract )
  647. Hiroyuki Yamaguchi, Teruyasu Mizoguchi,
    Defect formation energetics at the grain boundary in CuInSe2 using first-principles calculations,
    Journal of the Ceramic Society of Japan 122 (2014) 469-472 ( abstract )
  648. Shengshi Huang et al.,
    The Effect of the Ratio of [M/(B+P)] on the Configuration of Anionic Groups: Synthesis of the Borate-Phosphate LiPb4(BO3)(PO4)2,
    European Journal of Inorganic Chemistry (2014) 3467-3473 ( abstract )
  649. Silvia Valera et al.,
    A Modular Approach for the Synthesis of Nanometer-Sized Polynitroxide Multi-Spin Systems,
    Journal of Organic Chemistry 79 (2014) 8313-8323 ( abstract )
  650. Zhi-Chao Xiong et al.,
    Effect of lithium extraction on the stabilities, electrochemical properties, and bonding characteristics of LiFePO4 cathode materials: A first-principles investigation,
    Ceramics International 40 (2014) 2655-2661 ( abstract )
  651. ChenJin Qi, YeHua Jiang, YangZhen Liu, Rong Zhou,
    Elastic and electronic properties of XB2 (X=V, Nb, Ta, Cr, Mo, and W) with AlB2 structure from first principles calculations,
    Ceramics International 40 (2014) 5843-5851 ( abstract )
  652. Yang Song, Shuhua Liang, Feng Li, Caiyin You,
    Synthesis and photoluminescence properties of (Y,Gd)SiO5:Tb3+ under VUV excitation,
    Ceramics International 40 (2014) 15985-15990 ( abstract )
  653. Malgorzata Rachwalska, Ireneusz Natkaniec, Krzysztof Zborowski, Lukasz Hetmanczyk, Zbigniew Urbanek,
    Inelastic Neutron Scattering (INS) Study of Low Frequency Vibrations and Hydrogen Bonding of (E)-Benzil Monoxime,
    Zeitschrift fur Physikalische Chemie 228 (2014) 63-97 ( abstract )
  654. J. Binns, M. R. Healy, S. Parsons and C. A. Morrison,
    Assessing the performance of density functional theory in optimizing molecular crystal structure parameters,
    Acta Crystallographica B 70 (2014) 259-267 ( abstract )
  655. J. van de Streek and M. A. Neumann,
    Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D),
    Acta Crystallographica B 70 (2014) 1020-1032 ( abstract )
  656. X. Li, A. D. Bond, K. E. Johansson and J. Van de Streek,
    Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and 13C solid-state NMR,
    Acta Crystallographica C 70 (2014) 784-789 ( abstract )
  657. S Liu et al.,
    High-temperature Raman spectroscopy of microstructure around the growing β-BaB2O4 crystal in the BaO-B2O3-Na2O system,
    Journal of Applied Crystallography 47 (2014) 739-744 ( abstract )
  658. Andrew D. Bond et al.,
    Structural basis for the transformation pathways of the sodium naproxen anhydrate-hydrate system,
    IUCrJ 1 (2014) 328-377 ( abstract )
  659. B. Winkler and V. Milman,
    Density functional theory based calculations for high pressure research,
    Zeitschrift fur Kristallographie 229 (2014) 112-122 ( abstract )
  660. Rudiger Mews1 and Simon Parsons,
    Comparison of intermolecular interactions in two phases of MeNSOF2,
    Zeitschrift fur Kristallographie 229 (2014) 649-660 ( abstract )
  661. Guikai Zhang et al.,
    Mechanisms for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: The role of crystal orientation,
    International Journal of Hydrogen Energy 39 (2014) 610-619 ( abstract )
  662. Fu-Yao Yan, Zhan-Guo Liu, Jia-Hu Ouyang, Mu-Fu Yan,
    First-principles calculations of water dissociation on the oxygen-deficient (010) surface of Fergusonite-type LaNbO4 crystal,
    International Journal of Hydrogen Energy 39 (2014) 1457-1462 ( abstract )
  663. Zhinan Ma, Xudong Zhao, Qing Tang, Zhen Zhou,
    Computational prediction of experimentally possible g-C3N3 monolayer as hydrogen purification membrane,
    International Journal of Hydrogen Energy 39 (2014) 5037-5042 ( abstract )
  664. Weirong Zhao et al.,
    Visible-light-driven photocatalytic H2 evolution from water splitting with band structure tunable solid solution (AgNbO3)1-x(SrTiO3)x,
    International Journal of Hydrogen Energy 39 (2014) 7705-7712 ( abstract )
  665. A. Tokarev, D.G. Bessarabov,
    Modeling of bimetallic Pt-based electrocatalyst on extended-surface support for advanced hydrogen compression and separation,
    International Journal of Hydrogen Energy 39 (2014) 7805-7810 ( abstract )
  666. Xiaoying Shi et al.,
    Study on hydrogenation behaviors of a Mg-13Y alloy,
    International Journal of Hydrogen Energy 39 (2014) 8303-8310 ( abstract )
  667. Nian-xiang Qiu et al.,
    A first-principle study of calcium-decorated BC2N sheet doped by boron or carbon for high hydrogen storage,
    International Journal of Hydrogen Energy 39 (2014) 9307-9320 ( abstract )
  668. Bakhtiar Ul Haq, Mohammed Benali Kanoun, Rashid Ahmed, Mohamed Bououdina, Souraya Goumri-Said,
    Hybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride,
    International Journal of Hydrogen Energy 39 (2014) 9709-9717 ( abstract )
  669. X.D. Li, O. Elkedim, M. Nowak, M. Jurczyk,
    Characterization and first principle study of ball milled Ti-Ni with Mg doping as hydrogen storage alloy,
    International Journal of Hydrogen Energy 39 (2014) 9735-9743 ( abstract )
  670. Qianku Hu et al.,
    Two-dimensional Sc2C: A reversible and high-capacity hydrogen storage material predicted by first-principles calculations,
    International Journal of Hydrogen Energy 39 (2014) 10606-10612 ( abstract )
  671. Mengkui Tian, Huimin Wang, Dongshan Sun, Wenjie Peng, Wenliang Tao,
    Visible light driven nanocrystal anatase TiO2 doped by Ce from sol-gel method and its photoelectrochemical water splitting properties,
    International Journal of Hydrogen Energy 39 (2014) 13448-13453 ( abstract )
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    A mechanism of ultraviolet activation of the α-AlH3 decomposition,
    International Journal of Hydrogen Energy 39 (2014) 15844-15850 ( abstract )
  673. Chu Liang, Mingxia Gao, Hongge Pan, Yongfeng Liu, Mi Yan,
    Effect of gas back pressure on hydrogen storage properties and crystal structures of Li2Mg(NH)2,
    International Journal of Hydrogen Energy 39 (2014) 17754-17764 ( abstract )
  674. Kun Wang, Jianguo Zhang, Tonglai Zhang,
    Crystal and electronic structures of solid M(NH2BH3)n (M = Li, Na, K) and the decomposition mechanisms,
    International Journal of Hydrogen Energy 39 (2014) 21372-21379 ( abstract )
  675. Mingzhu Yang et al.,
    Research on electronic structure and optical properties of Mg doped Ga0.75Al0.25N,
    Optical Materials 36 (2014) 787-796 ( abstract )
  676. Xiaoyan Wang, Xin Wang, Wei Liu, Chaohong Liu, Zhongju Zhang,
    Density functional theory calculations of structural, electronic and optical properties of LaPO4:Eu,
    Optical Materials 36 (2014) 1506-1510 ( abstract )
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    Optical properties and electronic band structure of BiMg2PO6, BiMg2VO6, BiMg2VO6:Pr3+ and BiMg2VO6:Eu3+,
    Optical Materials 36 (2014) 1724-1729 ( abstract )
  678. Qing-Bo Wang, Cui Zhou, Ling Chen, Xi-Cheng Wang, Kai-Hua He,
    The optical properties of NiAs phase ZnO under pressure calculated by GGA+U method,
    Optics Communications 312 (2014) 185-191 ( abstract )
  679. I. Fuks-Janczarek et al.,
    Z-scan analysis and ab initio studies of β-BaTeMo2O9 single crystal,
    Solid State Sciences 27 (2014) 30-35 ( abstract )
  680. V. Krasnenko, M.G. Brik,
    First-principles calculations of the structural, elastic and electronic properties of MNxC1-x (M = Ti, Zr, Hf; 0 ≤ x ≤ 1) carbonitrides at ambient and elevated hydrostatic pressure,
    Solid State Sciences 28 (2014) 1-8 ( abstract )
  681. Zai-Xiu Yang, Xiao-Yu Kuang, Zhen-Hua Wang, Ming-Min Zhong, Xiao-Fen Huang,
    The mechanical properties of MoN under high pressure and effect of metallic bonding on its hardness,
    Solid State Sciences 28 (2014) 20-25 ( abstract )
  682. Yang Yu, Daijun Liu, Jianjun Chen, Junyi Ji, Jianping Long,
    First-principles investigations on structural, electronic and elastic properties of BeSe under high pressure,
    Solid State Sciences 28 (2014) 35-40 ( abstract )
  683. N. Guechi et al.,
    Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn2P2,
    Solid State Sciences 29 (2014) 12-23 ( abstract )
  684. Qi-Jun Liu, Ning-Chao Zhang, Yan-Yun Sun, Fu-Sheng Liu, Zheng-Tang Liu,
    Structural, mechanical, electronic, optical properties and effective masses of CuMO2 (M = Sc, Y, La) compounds: First-principles calculations,
    Solid State Sciences 31 (2014) 37-45 ( abstract )
  685. Chunyan Bai et al.,
    Syntheses, structures and characterizations of Rb3Na(MO4)2 (M = Mo, W) crystals,
    Solid State Sciences 33 (2014) 32-37 ( abstract )
  686. B. Szpunar, J.A. Szpunar,
    Theoretical investigation of structural and thermo-mechanical properties of thoria up to 3300 K temperature,
    Solid State Sciences 36 (2014) 35-40 ( abstract )
  687. Xiang Zhang, Shanpeng Wang, Huapeng Ruan, Guodong Zhang, Xutang Tao,
    Structure and growth of single crystal SiP2 using flux method,
    Solid State Sciences 37 (2014) 1-5 ( abstract )
  688. Qiwei Hu et al.,
    Li ion diffusion in LiAlO2 investigated by Raman spectroscopy,
    Solid State Sciences 37 (2014) 103-107 ( abstract )
  689. Qi-Jun Liu, Ning-Chao Zhang, Fu-Sheng Liu, Hong-Yan Wang, Zheng-Tang Liu,
    First-principles studies on geometrical structure, electronic properties, and surface stability of tetragonal SrHfO3 (001) surfaces,
    Vacuum 99 (2014) 242–250 ( abstract )
  690. Z.P. Zhang, P. Li,
    Study on the trap site in Ni-Cr alloy by first principle approach,
    Vacuum 101 (2014) 321-323 ( abstract )
  691. Taiquan Wu, Xinyan Wang, Zhiwei Jiao, Honglei Luo, Ping Zhu,
    Structure of N2O monolayer on Ag surface,
    Vacuum 101 (2014) 399-402 ( abstract )
  692. Lin-wei Ruan, Yu-jun Zhu, Ling-guang Qiu, Yun-xiang Lu,
    Mechanical properties of doped g-C3N4 - A first-principle study,
    Vacuum 106 (2014) 79-86 ( abstract )
  693. Xin Wei et al.,
    Arc characteristics and microstructure evolution of W-Cu contacts during the vacuum breakdown,
    Vacuum 107 (2014) 83-89 ( abstract )
  694. Qi-Jun Liu, Zheng-Tang Liu,
    Theoretical insights into structural-electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces,
    Vacuum 107 (2014) 90-98 ( abstract )
  695. Jiang Xu et al.,
    Microstructure and mechanical properties of a Mo-toughened Mo3Si-based in situ nanocomposite,
    Vacuum 109 (2014) 112-119 ( abstract )
  696. Weibin Zhang, Shaolin Zhang, Zhijun Zhang, Lili Wang, Woochul Yang,
    The hydrogen adsorption on Zr-decorated LiB (001): A DFT study,
    Vacuum 110 (2014) 62-68 ( abstract )
  697. Lei Wu, Yue Sun, Guo-Zhao Zhang, Chun-Xiao Gao,
    Pressure-induced improvement of Seebeck coefficient and thermoelectric efficiency of CoSb3,
    Materials Letters 129 (2014) 68-71 ( abstract )
  698. Hui Zhang, Xiaohui Wang, Mingyue Liu, Xuanming Fang,
    Reciprocating Wear Performance and Interfacial Microstructure of a TiC-Ni2AlTi Cermet,
    Tribology Letters 55 (2014) 211-218 ( abstract )
  699. Qianqian Wang et al.,
    Relation between reactivity and electronic structure for α'L-, β and γ-dicalcium silicate: A first-principles study,
    Cement and Concrete Research 57 (2014) 28-32 ( abstract )
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    CH4 dissociation on the perfect and defective MgO(0 0 1) supported Ni4,
    Fuel 123 (2014) 285-292 ( abstract )
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    First Principles Calculation of Tetragonal (P4 mm) Pb-free Ferroelectric Oxide of SnTiO3,
    Ferroelectrics 459 (2014) 134-142 ( abstract )
  702. M. K. Yaakob et al.,
    First Principles LDA+U Calculations for ZnO Materials,
    Integrated Ferroelectrics 155 (2014) 15-22 ( abstract )
  703. M. F. M. Taib et al.,
    First-Principles Comparative Study of the Electronic and Optical Properties of Tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge),
    Integrated Ferroelectrics 155 (2014) 23-32 ( abstract )
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    Influences of Epitaxial Strain and Volume on BaTiO3: Ab Initio Total Energy Calculation,
    Integrated Ferroelectrics 155 (2014) 91-99 ( abstract )
  705. M. K. Yaakob, M. F. M. Taib, M. S. M. Deni & M. Z. A. Yahya,
    Ab Initio Studies on the Structural and Electronic Properties of Bismuth Ferrite Based on Ferroelectric Hexagonal Phase and Paraelectric Orthorhombic Phase,
    Integrated Ferroelectrics 155 (2014) 134-142 ( abstract )
  706. Komsilp Kotmool, Thiti Bovornratanaraks & Rajeev Ahuja,
    High-Pressure Phase Transition of ZnO Nanorods Using Density Functional Theory,
    Integrated Ferroelectrics 155 (2014) 122-128 ( abstract )
  707. Zhao-Yong Jiao, Yi-Jun Niu, Ke-Sheng Shen & Xiao-Fen Huang,
    First-principles studies of the structural, electronic and optical properties of Zn1-xCdxS and ZnS1-ySey alloys,
    Molecular Physics 112 (2014) 1057-1062 ( abstract )
  708. Su Hwan Kim, Tae Kyung Lee, Tae-Il Kim & Sang Kyu Kwak,
    Effect of Ga and As vacancies on electronic properties of Ga0.9375Al0.0625As,
    Molecular Physics 112 (2014) 2970-2978 ( abstract )
  709. G.J. Ackland & I.B. Magdau,
    Efficacious calculation of Raman spectra in high pressure hydrogen,
    High Pressure Research 34 (2014) 198-204 ( abstract )
  710. Zhen Zhao, Zhi Li, Di Wang & Qi Wang,
    Phase transition trend of calcite on the molecular scale,
    Phase Transitions 87 (2014) 1265-1270 ( abstract )
  711. Jian Yang et al.,
    First-principles calculations on LaAlO3 as the heterogeneous nucleus of austenite,
    Computational and Theoretical Chemistry 1029 (2014) 48-56 ( abstract )
  712. Qiong Wu, Weihua Zhu, Heming Xiao,
    First-principles study of the high-pressure behavior of solid 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane,
    Computational and Theoretical Chemistry 1030 (2014) 38-43 ( abstract )
  713. Frederic A. Perras and David L. Bryce,
    Boron-boron J coupling constants are unique probes of electronic structure: a solid-state NMR and molecular orbital study,
    Chemical Science 5 (2014) 2428-2437 ( abstract )
  714. H.T. Chen, M.F. Yan,
    Influence of interstitial distribution on the elastic and electronic properties of ε-Fe6NxCy phase by first-principles calculations,
    Physics Letters A 378 (2014) 270-275 ( abstract )
  715. Shengjie Dong, Xiao-Sheng Song, Hui Zhao,
    Can binary sp half-metallic ferromagnets maintain half-metallicity when they form superlattices? A first-principles approach,
    Physics Letters A 378 (2014) 1208-1212 ( abstract )
  716. Qi-Jun Liu et al.,
    Density-functional theory study of the pressure-induced phase transition in hydronitrogen compound N4H4,
    Physics Letters A 378 (2014) 1333-1335 ( abstract )
  717. Congwei Xie et al.,
    First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4,
    Physics Letters A 378 (2014) 1867-1870 ( abstract )
  718. Meiling Xu, Yongfeng Li, Bin Yao, Zhanhui Ding, Gang Yang,
    Structural, electronic and optical properties of CdxZn1-xS alloys from first-principles calculations,
    Physics Letters A 378 (2014) 3382-3388 ( abstract )
  719. Yong Liu et al.,
    Structural, electronic and thermodynamic properties of BiF3-type Mg3Gd compound: A first-principle study,
    Physica B: Condensed Matter 432 (2014) 33–39 ( abstract )
  720. Huiyu Yan, Yanrui Guo, Qinggong Song, Yifei Chen,
    First-principles study on electronic structure and optical properties of Cu-doped β-Ga2O3,
    Physica B: Condensed Matter 434 (2014) 181-184 ( abstract )
  721. Shun-Ru Zhang, Shi-Fu Zhu, Bei-Jun Zhao, Lin-Hua Xie, Ke-Hui Song,
    First-principles study of the elastic, electronic and optical properties of ε-GaSe layered semiconductor,
    Physica B: Condensed Matter 436 (2014) 188-192 ( abstract )
  722. Zhi-Cheng Guo, Fen Luo, Guang-Fu Ji, Ling-Cang Cai, Yan Cheng,
    Phase transition, dynamical and electronic properties of BeO: First-principles investigations,
    Physica B: Condensed Matter 438 (2014) 60-64 ( abstract )
  723. Xi-Ping Hao, Hong-Ling Cui, Zhen-Long Lv, Guang-Fu Ji,
    Electronic and elastic properties of Sr2RuO4 with pressure effects by first principles calculation,
    Physica B: Condensed Matter 441 (2014) 62-67 ( abstract )
  724. Wenqi Huang, Buwen Cheng, Chunlai Xue, Chuanbo Li,
    Comparative studies of clustering effect, electronic and optical properties for GePb and GeSn alloys with low Pb and Sn concentration,
    Physica B: Condensed Matter 443 (2014) 43-48 ( abstract )
  725. Chengyang Xu, Jinliang Yan, Huihui Zhuang, Delan Meng,
    Structural and electrical properties of Sn-doped Ga1.375In0.625O3 with different doping concentrations,
    Physica B: Condensed Matter 443 (2014) 125-129 ( abstract )
  726. Yan Zhu et al.,
    Theoretical study of the phase transformation of ZnSe0.5Te0.5 alloy under pressure,
    Physica B: Condensed Matter 449 (2014) 1-4 ( abstract )
  727. Dongxu Li, Jiancheng Shi, Mengling Lai, Rongkai Li, Dongli Yu,
    First-principle calculations on the structural and electronic properties of hard C11N4,
    Physica B: Condensed Matter 449 (2014) 90-94 ( abstract )
  728. Jianting Zhou et al.,
    Prediction study on mechanical and thermodynamic properties of orthorhombic Mg2SiO4 under high temperature,
    Physica B: Condensed Matter 449 (2014) 95-103 ( abstract )
  729. Ying-chun Ding, Min Chen, Wenjuan Wu,
    Phase stability, elasticity, hardness and the minimum thermal conductivity of Si2N2O polymorphs from first principles calculations,
    Physica B: Condensed Matter 449 (2014) 236-245 ( abstract )
  730. Jiangong Cui et al.,
    Preadsorption of gallium on GaAs(1 1 1)B surface during the self-catalyst growth of GaAs nanowires,
    Physica B: Condensed Matter 452 (2014) 31-36 ( abstract )
  731. Kongping Wu et al.,
    Hydrogen diffusion behavior and its effect on magnetic properties in (Mn, N)-codoped ZnO,
    Physica B: Condensed Matter 454 (2014) 115-119 ( abstract )
  732. M. S. Ali et al.,
    New superconductor (Na0.25K0.45) Ba3Bi4O12: A first-principles study,
    Physica C: Superconductivity and its Applications 506 (2014) 53-58 ( abstract )
  733. Feng Pan et al.,
    Gate-induced half-metallicity in semihydrogenated silicene,
    Physica E: Low-dimensional Systems and Nanostructures 56 (2014) 43-47 ( abstract )
  734. Yakun Yuan et al.,
    Strong band hybridization between silicene and Ag(1 1 1) substrate,
    Physica E: Low-dimensional Systems and Nanostructures 58 (2014) 38-42 ( abstract )
  735. Jicheng Zhou, Yinqiao Peng, Yunyun Wang, Xiaochao Tan,
    Structural and optical properties of β-Si12-xCxN16 (x=0, 4, 6, 8, 12) crystals by first principles calculations,
    Physica E: Low-dimensional Systems and Nanostructures 64 (2014) 83-86 ( abstract )
  736. Matiullah Khan, Junna Xu, Wenbin Cao, Zi-Kui Liu,
    Mo-Doped TiO2 with Enhanced Visible Light Photocatalytic Activity: A Combined Experimental and Theoretical Study,
    Journal of Nanoscience and Nanotechnology 14 (2014) 6865-6871 ( abstract )
  737. Rui Deng et al.,
    Shallow Donor Ionization Energy in Sn-Doped ZnO Nanobelts,
    Nanoscience and Nanotechnology Letters 6 (2014) 887-891 ( abstract )
  738. Difa Xu, Shaowen Cao, Jinfeng Zhang, Bei Cheng and Jiaguo Yu,
    Effects of the preparation method on the structure and the visible-light photocatalytic activity of Ag2CrO4,
    Beilstein Journal of Nanotechnologyr 5 (2014) 658-666 ( abstract )
  739. D. Munoz Ramo, A. Chroneos, 1, M.J.D. Rushton, P.D. Bristowe,
    Effect of trivalent dopants on local coordination and electronic structure in crystalline and amorphous ZnO,
    Thin Solid Films 555 (2014) 117-121 ( abstract )
  740. Yih-Shing Lee, Yen-Chun Peng, Jong-Hong Lu, Yu-Ren Zhu, Hsuan-Chung Wu,
    Electronic and optical properties of Ga-doped ZnO,
    Thin Solid Films 570 (2014) 464-470 ( abstract )
  741. Pedro Alfaro, Alessio Palavicini, Chumin Wang,
    Hydrogen, oxygen and hydroxyl on porous silicon surface: A joint density-functional perturbation theory and infrared spectroscopy approach,
    Thin Solid Films 571 (2014) 206-211 ( abstract )
  742. Li-ping Feng, Ning Li, Meng-hao Yang, Zheng-tang Liu,
    Effect of pressure on elastic, mechanical and electronic properties of WSe2: A first-principles study,
    Materials Research Bulletin 50 (2014) 503-508 ( abstract )
  743. Hongwei Huang et al.,
    A novel Bi-based phosphomolybdate photocatalyst K2Bi(PO4)(MoO4): Crystal structure, electronic structure and photocatalytic activity,
    Materials Research Bulletin 51 (2014) 455-459 ( abstract )
  744. Hui Liu, Fang Wang, Xuedong Gong,
    DFT studies on 7-nitrotetrazolo [1,5]furazano[4,5-b]pyridine 1-oxide: crystal structure, detonation properties, sensitivity and effect of hydrostatic compression,
    Structural Chemistry 25 (2014) 239-249 ( abstract )
  745. Su-Qin Zhou, Deng-Hao Li, Feng-Qi Zhao, Xue-Hai Ju,
    A DFT study of adsorption and decomposition of nitroamine molecule on Mg(001) surface,
    Structural Chemistry 25 (2014) 409-417 ( abstract )
  746. Qiong Wu, Weihua Zhu, Heming Xiao,
    Periodic DFT study of structural, electronic, absorption, and thermodynamic properties of crystalline α-RDX under hydrostatic compression,
    Structural Chemistry 25 (2014) 451-461 ( abstract )
  747. Fang Xiang, Qiong Wu, Weihua Zhu, Heming Xiao,
    Pressure-induced structure and properties of crystalline β-FOX-7 by LDA and GGA calculations,
    Structural Chemistry 25 (2014) 1625-1633 ( abstract )
  748. Ying Xie, Hai-Tao Yu, Ting-Feng Yi, and Yan-Rong Zhu,
    Understanding the Thermal and Mechanical Stabilities of Olivine-Type LiMPO4 (M = Fe, Mn) as Cathode Materials for Rechargeable Lithium Batteries from First Principles,
    ACS Appl. Mater. Interfaces 6 (2014) 4033-4042 ( abstract )
  749. Nageh K. Allam, Basamat S. Shaheen, and Ahmed M. Hafez,
    Layered Tantalum Oxynitride Nanorod Array Carpets for Efficient Photoelectrochemical Conversion of Solar Energy: Experimental and DFT Insights,
    ACS Appl. Mater. Interfaces 6 (2014) 4609-4615 ( abstract )
  750. Lei Zhang, Jacqueline M. Cole, and Chencheng Dai,
    Variation in Optoelectronic Properties of Azo Dye-Sensitized TiO2 Semiconductor Interfaces with Different Adsorption Anchors: Carboxylate, Sulfonate, Hydroxyl and Pyridyl Groups,
    ACS Appl. Mater. Interfaces 6 (2014) 7535-7546 ( abstract )
  751. Nathanael J. Roome and J. David Carey,
    Beyond Graphene: Stable Elemental Monolayers of Silicene and Germanene,
    ACS Appl. Mater. Interfaces 6 (2014) 7743-7750 ( abstract )
  752. Lei Zhang and Jacqueline M. Cole,
    Adsorption Properties of p-Methyl Red Monomeric-to-Pentameric Dye Aggregates on Anatase (101) Titania Surfaces: First-Principles Calculations of Dye/TiO2 Photoanode Interfaces for Dye-Sensitized Solar Cells,
    ACS Appl. Mater. Interfaces 6 (2014) 15760-15766 ( abstract )
  753. Mikhail G. Brik, Alok M. Srivastava, and Marco Bettinelli,
    Ab Initio Calculations of the Structural and Electronic Properties of Ca2La3Sb3O14 Weberite at Ambient and Elevated Hydrostatic Pressure,
    ECS J. Solid State Sci. Technol. 3 (2014) R1-R4 ( abstract )
  754. Liang-Jun Yin et al.,
    Tunable Luminescence of CeAl11O18 Based Phosphors by Replacement of (AlO)+ by (SiN)+ and Co-Doping with Eu,
    ECS J. Solid State Sci. Technol. 3 (2014) R131-R138 ( abstract )
  755. J. J. M. Jebaraj, D. J. Morrison, J. B. McLaughlin and I. I. Suni,
    Effect of Nitriding on the Hydrogen Diffusion Coefficient through AISI 4340,
    Journal of The Electrochemical Society 161 (2014) C261-C267 ( abstract )
  756. Sung-Hyeon Park, Sung-Jun Joo and Hak-Sung Kim,
    An Investigation into Methanol Oxidation Reactions and CO, OH Adsorption on Pt-Ru-Mo Catalysts for a Direct Methanol Fuel Cell,
    Journal of The Electrochemical Society 161 (2014) F405-F414 ( abstract )
  757. Takahiro Tomita et al.,
    Pressure-Induced Enhancement of Superconductivity and Structural Transition in BiS2-Layered LaO1-xFxBiS2,
    Journal of the Physical Society of Japan 83 (2014) 063704 ( abstract )
  758. Kaining Ding, Yulu Li, Bin Chen, and Yongfan Zhang,
    Original Investigation of a Novel Photocatalyst Driven by Visible Light: ZnIn2S4,
    Journal of the Physical Society of Japan 83 (2014) 074301 ( abstract )
  759. Atsuko Nakayama et al.,
    Collapse of CuO Double Chains and Suppression of Superconductivity in High-Pressure Phase of YBa2Cu4O8,
    Journal of the Physical Society of Japan 83 (2014) 093601 ( abstract )
  760. Bin Xu et al.,
    Elastic Anisotropy and Anisotropic Transport Properties of Cu3SbSe4 and Cu3SbS4,
    Journal of the Physical Society of Japan 83 (2014) 094606 ( abstract )
  761. Mega Novita, and Kazuyoshi Ogasawara,
    Study on Multiplet Energies of V2+, Cr3+, and Mn4+ in MgO Host Crystal Based on First-Principles Calculations with Consideration of Lattice Relaxation,
    Journal of the Physical Society of Japan 83 (2014) 124707 ( abstract )
  762. Shunpei Yamazaki et al.,
    Properties of crystalline In-Ga-Zn-oxide semiconductor and its transistor characteristics,
    Japanese Journal of Applied Physics 53 (2014) 04ED18 ( abstract )
  763. Marina Komatsu et al.,
    Terahertz absorption spectra of oxidized polyethylene and their analysis by quantum chemical calculations,
    Japanese Journal of Applied Physics 53 (2014) 092402 ( abstract )
  764. Teppei Ogura, Takayoshi Ishimoto, Michihisa Koyama,
    Density Functional Theory Study of Sulfur Poisoning on Nickel Anode in Solid Oxide Fuel Cells: Effects of Surface and Subsurface Sulfur Atoms,
    Journal of Chemical Engineering of Japan 47 (2014) 793-800 ( abstract )
  765. Xiaochun Huang et al.,
    The Electronic Origin of the Underestimated Trigonal Shear Constant of Zr1-xNbx Super Alloys from First-Principles Calculations,
    Science of Advanced Materials 6 (2014) 659-664 ( abstract )
  766. Ning Wang et al.,
    Significant Impact of Interface and Modulation Structure on the Mechanical Properties of W/ZrB2 Multilayers,
    Science of Advanced Materials 6 (2014) 1927-1935 ( abstract )
  767. V. M. Dzhagan et al.,
    Raman scattering in orthorhombic CuInS2 nanocrystals,
    physica status solidi (a) 211 (2014) 195-199 ( abstract )
  768. Shengjie Dong and Hui Zhao,
    Pressure-induced sp ferromagnetism in electride-like elemental potassium from first-principles,
    physica status solidi (b) 251 (2014) 527-532 ( abstract )
  769. Bheema Lingam Chittari and Surya P. Tewari,
    First principles calculations of LiNH2BH3, LiNH3BH4, and NaNH2BH3,
    physica status solidi (b) 251 (2014) 898-906 ( abstract )
  770. Qi-Jun Liu, Ning-Chao Zhang, Fu-Sheng Liu and Zheng-Tang Liu,
    Effects of chalcogen substitution on electronic properties and chemical bondings of delafossite CuAlO2,
    physica status solidi (b) 251 (2014) 1630-1634 ( abstract )
  771. Yi-Lin Lu and Hui Zhao,
    First-principles studies of phase transition and structural stability of SrC2 under pressure,
    Modern Physics Letters B 28 (2014) 1450190 ( abstract )
  772. Jinchun Li, Hongquan Song, Ping Qian, Jiang Shen,
    Atomic study of fracture progress of Fe[110]/TMC[100] (TM = Ti, Zr and Hf) semi-coherent interfaces,
    Modern Physics Letters B 28 (2014) 1450192 ( abstract )
  773. Chun Ying, Erjun Zhao, Lin Lin, Qingyu Hou,
    Structural determination and physical properties of 4d transitional metal diborides by first-principles calculations,
    Modern Physics Letters B 28 (2014) 1450213 ( abstract )
  774. Hui Zhao, Xiao-Sheng Song,
    Elastic and phonon instabilities in simple-cubic heavier alkali metals K, Rb and Cs under hydrostatic pressure studied using ab initio calculations,
    Modern Physics Letters B 28 (2014) 1450518 ( abstract )
  775. Xingxing Jiang et al.,
    Development of nonlinear optical materials promoted by density functional theory simulations,
    International Journal of Modern Physics B 28 (2014) 1430018 ( abstract )
  776. Waqas Mahmood and Qing Zhao,
    First principles calculations on structural, elastic, acoustic and optical properties of fluorite phase TiO2 under pressure,
    International Journal of Modern Physics C 25 (2014) 1450020 ( abstract )
  777. Tian Zhang, Yan Cheng, Zhen-Long Lv, Guang-Fu Ji, Min Gong,
    Phase transition and thermodynamic properties of magnesium fluoride by first principles,
    International Journal of Modern Physics B 28 (2014) 1450026 ( abstract )
  778. Bo Qiu et al.,
    The electronic and optical properties of X-doped SrTiO3 (X = Rh, Pd, Ag): A first-principles calculations,
    International Journal of Modern Physics B 28 (2014) 1450031 ( abstract )
  779. Fei Mao, Qingyu Hou, Hunwang Zhao, Shaoqiang Guo, Yue Zhang,
    The effect of Ce-N codoping on the electronic structure and optical property of anatase TiO2: A first-principles study,
    International Journal of Modern Physics B 28 (2014) 1450045 ( abstract )
  780. Hongying Lu, Jianping Long, Lijun Yang, Wen Huang,
    First-principles investigation of the electronic, elastic and thermodynamic properties of superconducting MgB2,
    International Journal of Modern Physics B 28 (2014) 1450057 ( abstract )
  781. Jin-Ping Long et al.,
    Band gap engineering by lanthanide doping in the photocatalyst LaOF: First-principles study,
    International Journal of Modern Physics B 28 (2014) 1450069 ( abstract )
  782. Z. W. Niu, B. Zhu, Y. Cheng, R. N. Song, G. F. Ji,
    Elastic and electronic properties of cubic cerium oxide under pressure via first principles,
    International Journal of Modern Physics B 28 (2014) 1450070 ( abstract )
  783. Shuo Huang, Rui-Zi Li, San-Tao Qi, Bao Chen and Jiang Shen,
    Alloying-related trends in thermal properties of ternary TiN-based nitrides,
    International Journal of Modern Physics B 28 (2014) 1450087 ( abstract )
  784. Matiullah Khan, Wenbin Cao, Jing Li, Muhammad Iqbal Zaman and Abdul Manan,
    Density functional theory calculations for the investigation of (Ag, N) codoping effect on the electronic and optical properties of anatase TiO2,
    International Journal of Modern Physics B 28 (2014) 1450112 ( abstract )
  785. Bingcheng Luo, Xiaowen Wu, and Guowu Li,
    Electronic structure, elastic and thermal properties of semiconductor GaX (X = N, P, As, Sb) with zinc blende from first-principles calculation,
    International Journal of Modern Physics B 28 (2014) 1450183 ( abstract )
  786. Jian Li, Xu Dong, Ye Jin and Changzeng Fan,
    Mechanical properties, electronic properties and phase stability of Mg under pressure: A first-principles study,
    International Journal of Modern Physics B 28 (2014) 1450200 ( abstract )
  787. Xiao-Long Wu, Xiao-Lin Zhou, Jing Chang,
    The structural and elastic properties of TMB4 (TM = V, Cr, Mn) under pressure: A first-principles study,
    International Journal of Modern Physics B 28 (2014) 1450202 ( abstract )
  788. M. T. Nasir et al.,
    Zirconium metal-based MAX phases Zr2AC (A = Al, Si, P and S): A first-principles study,
    International Journal of Modern Physics B 28 (2014) 1550022 ( abstract )
  789. Zhen-Wei Niu, Yan Cheng, Huai-Yong Zhang, Guang-Fu Ji,
    First-Principles Investigations on Structural, Phonon, and Thermodynamic Properties of Cubic CeO2,
    International Journal of Thermophysics 35 (2014) 1601-1612 ( abstract )
  790. Yong-Qiang Zhang et al.,
    The study on the geometry and electronic properties of (WO3)x/(TiO2)y heterostructure by using the layered structural model,
    Journal of Theoretical and Computational Chemistry 13 (2014) 1450034 ( abstract )
  791. Na Liu, Xue-Ye Wang, Ya-Li Wan,
    First principle calculations of hydrogen sulfide adsorption and dissociation on pure Pd (111) and Au (111), and alloy Pd/Au (111) and Au/Pd (111) surfaces,
    Journal of Theoretical and Computational Chemistry 13 (2014) 1450065 ( abstract )
  792. Xiao-Yan Deng, Guang-Hua Liu, Xi-Ping Jing and Guang-Shan Tian,
    On-site correlation of p-electron in d10 semiconductor zinc oxide,
    International Journal of Quantum Chemistry 114 (2014) 468-472 ( abstract )
  793. Naichao Chen, Jiangxin Ren, Qunzhi Zhu, Ping He,
    First-principles study of electronic and optical properties of Mn-doped 3C-SiC films,
    Surface Review and Letters 21 (2014) 1450002 ( abstract )
  794. Liang Qiao et al.,
    Theoretical study of the adsorption and diffusion of oxygen atom on O-terminated ZnO(000-1) surface,
    Nano 9 (2014) 1450006 ( abstract )
  795. Jiangni Yun, Rui Qu, Zhiyong Zhang, and Jun Li,
    Magnetic Properties of Well-Aligned ZnO Nanorod Arrays Grown by a Simple Hydrothermal Reaction,
    Advances in Condensed Matter Physics (2014) 627975 ( abstract )
  796. Sandeep Kumar Jain and Pankaj Srivastava,
    Effect of Nitrogen Impurity on Electronic Properties of Boron Nanotubes,
    Advances in Condensed Matter Physics (2014) 706218 ( abstract )
  797. Jian Zheng et al.,
    First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium,
    Advances in Condensed Matter Physics (2014) 929750 ( abstract )
  798. Nicholas L. McDougall, Rebecca J. Nicholls, Jim G. Partridge and Dougal G. McCulloch,
    The Near Edge Structure of Hexagonal Boron Nitride,
    Microscopy and Microanalysis 20 (2014) 1053-1059 ( abstract )
  799. Huey-Jiuan Lin and Hsuan-Chung Wu,
    Electronic Structure and Optical Properties of N/Si-Codoped Anatase TiO2 Evaluated Using First Principles Calculations,
    International Journal of Photoenergy (2014) 342132 ( abstract )
  800. Peng Li, Hideki Abe, and Jinhua Ye,
    Band-Gap Engineering of NaNbO3 for Photocatalytic H2 Evolution with Visible Light,
    International Journal of Photoenergy (2014) 380421 ( abstract )
  801. Yan Gong, Hongtao Yu, and Xie Quan,
    Origin of Visible Light Photocatalytic Activity of Ag3AsO4 from First-Principles Calculation,
    International Journal of Photoenergy (2014) 639509 ( abstract )
  802. Qili Chen, Min Liu, Kaihua He, and Bo Li,
    Electronic Structures of S/C-Doped TiO2 Anatase (101) Surface: First-Principles Calculations,
    International Journal of Photoenergy (2014) 816234 ( abstract )
  803. M. Calvino et al.,
    DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface,
    Journal of Nanomaterials (2014) 471351 ( abstract )
  804. Yanjun Ji, Yujie Du, and Meishan Wang,
    Influence of Vacancy Defect on Surface Feature and Adsorption of Cs on GaN(0001) Surface,
    The Scientific World Journal (2014) 490853 ( abstract )
  805. Nan Xia, Lan-Feng Yuan, Jinlong Yang,
    Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb SixGe1−x alloys,
    Theoretical Chemistry Accounts 133 (2014) 1535 ( abstract )
  806. Artur Benisek, Edgar Dachs, Miralem Salihovic, Aleksandar Paunovic, Maria E. Maier,
    The vibrational and configurational entropy of α-brass,
    The Journal of Chemical Thermodynamics 71 (2014) 126-132 ( abstract )
  807. Philippe Bourassa, Jean Bouchard, Sylvain Robert,
    Quantum chemical calculations of pristine and modified crystalline cellulose surfaces: benchmarking interactions and adsorption of water and electrolyte,
    Cellulose 21 (2014) 71-86 ( abstract )
  808. Ju-Dong Zhao, Zhi-An Liu and Er-Jun Zhao,
    Combined effect of constant high voltage electrostatic field and variable frequency pulsed electromagnetic field on the morphology of calcium carbonate scale in circulating cooling water systems,
    Water Science & Technology 70 (2014) 1074-1082 ( abstract )
  809. Zhuan-Ping Zheng, Wen-Hui Fan, Hui Li, Jie Tang,
    Terahertz spectral investigation of anhydrous and monohydrated glucose using terahertz spectroscopy and solid-state theory,
    Journal of Molecular Spectroscopy 296 (2014) 9-13 ( abstract )
  810. Zhihao Wang, Zhifeng Huang, Fei Chen, Qiang Shen, Lianmeng Zhang,
    Synthesis and photoluminescence of heavily La-doped α-Si3N4 nanowires via nitriding cyromilled nanocrystalline La-doped silicon powder,
    Journal of Luminescence 151 (2014) 66-70 ( abstract )
  811. M.G. Brik, V. Krasnenko, P.A. Tanner,
    Density functional studies of cubic elpasolites Cs2NaYX6 (X=F, Cl, Br) at ambient and elevated hydrostatic pressure,
    Journal of Luminescence 152 (2014) 49-53 ( abstract )
  812. Jinli Hu, Wenjie Fan, Weiqing Ye, Caijin Huang, Xiaoqing Qiu,
    Insights into the photosensitivity activity of BiOCl under visible light irradiation,
    Journal of Luminescence 158-159 (2014) 182-189 ( abstract )
  813. Jian Yang et al.,
    Elastic properties and electronic structures of Y atom solid solute supercell γ-Fe,
    Journal of Molecular Structure 1076 (2014) 63-68 ( abstract )
  814. Yuxiang Qin, Mei Liu, Zhenhua Ye,
    A DFT study on WO3 nanowires with different orientations for NO2 sensing application,
    Journal of Molecular Structure 1076 (2014) 546-553 ( abstract )
  815. Fei Wang et al.,
    Influence of vacuum upon preparation and luminescence of Si4+ and Ti4+ codoped Gd2O2S:Eu phosphor,
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 126 (2014) 46-52 ( abstract )
  816. A. Pawlukojc, K. Holderna-Natkaniec, G. Bator, I. Natkaniec,
    INS, IR, RAMAN, 1H NMR and DFT investigations on dynamical properties of L-asparagine,
    Vibrational Spectroscopy 72 (2014) 1-7 ( abstract )
  817. Katarzyna Luczynska, Kacper Druzbicki, Krzysztof Lyczko, Wojciech Starosta,
    Complementary optical and neutron vibrational spectroscopy study of bromanilic acid: 2,3,5,6-tetramethylpyrazine (1:1) cocrystal,
    Vibrational Spectroscopy 75 (2014) 26-38 ( abstract )
  818. Juan Tao et al.,
    Mechanism and efficiency of methylene blue degradation by microwave-induced birnessites with different Mn average oxidation states,
    Materials Express 4 (2014) 539-544 ( abstract )
  819. R. Schmidt et al.,
    Towards the mechanism of the accelerated corrosion of decorative nickel-chromium coatings in the presence of metals and their salts,
    Materials and Corrosion 65 (2014) 959-967 ( abstract )
  820. Philip J. Hasnip et al.,
    The Effect of Cobalt-Sublattice Disorder on Spin Polarisation in Co2FexMn1-xSi Heusler Alloys,
    Materials 7 (2014) 1473-1482 ( abstract )
  821. Lindsay C. Shuller-Nickles, Will M. Bender, Sarah M. Walker and Udo Becker,
    Quantum-Mechanical Methods for Quantifying Incorporation of Contaminants in Proximal Minerals,
    Minerals 4 (2014) 690-715 ( abstract )
  822. Joshua D. Hartman and Gregory J. O. Beran,
    Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals,
    J. Chem. Theory Comput. 10 (2014) 4862-4872 ( abstract )
  823. He Yu, Jiajia Wang, Shicheng Yan, Tao Yu, Zhigang Zou,
    Elements doping to expand the light response of SrTiO3,
    Journal of Photochemistry and Photobiology A: Chemistry 275 (2014) 65-71 ( abstract )
  824. Doris E. Braun, Thomas Gelbrich, Volker Kahlenberg, and Ulrich J. Griesser,
    Insights into Hydrate Formation and Stability of Morphinanes from a Combination of Experimental and Computational Approaches,
    Molecular Pharmaceutics 11 (2014) 3145-3163 ( abstract )
  825. Sanchaita Rajkhowa and Ramesh C. Deka,
    DFT Based QSAR/QSPR Models in the Development of Novel Anti-tuberculosis Drugs Targeting Mycobacterium tuberculosis,
    Current Pharmaceutical Design 20 (2014) 4455-4473 ( abstract )
  826. Edyta Pindelska, Agnieszka Sokal, Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Waclaw Kolodziejski,
    Solid-state NMR studies of theophylline co-crystals with dicarboxylic acids,
    Journal of Pharmaceutical and Biomedical Analysis 100 (2014) 322-328 ( abstract )
  827. Zine Elabidine Biskri, Habib Rached, Merzoug Bouchear, Djamel Rached,
    Computational study of structural, elastic and electronic properties of lithium disilicate (Li2Si2O5) glass-ceramic,
    Journal of the Mechanical Behavior of Biomedical Materials 32 (2014) 345-350 ( abstract )
  828. B. M. Giuliano, R. M. Escribano, R. MartíDomenech, E. Dartois and G. M. Munoz Caro,
    Interstellar ice analogs: band strengths of H2O, CO2, CH3OH, and NH3 in the far-infrared region,
    Astronomoy & Astrophysics 565 (2014) A108 ( abstract )
  829. Baosheng Li, Jennifer Kung, Wei Liu, Robert C. Liebermann,
    Phase transition and elasticity of enstatite under pressure from experiments and first-principles studies,
    Physics of the Earth and Planetary Interiors 228 (2014) 63-74 ( abstract )
  830. Lei Liu, Jianguo Du, Hong Liu, Li Yi,
    Differential stress effect on the structural and elastic properties of forsterite by first-principles simulation,
    Physics of the Earth and Planetary Interiors 233 (2014) 95-102 ( abstract )
  831. Shanqi Liu et al.,
    First-principles study of high-pressure stability, structure, and elasticity of FeS2 polymorphs,
    Physics and Chemistry of Minerals 41 (2014) 189-196 ( abstract )
  832. Hiroshi Yamawaki, Hiroshi Fujihisa, Yoshito Gotoh, Satoshi Nakano,
    Phase changes in lithium amide-borohydride complexes under high pressure,
    Solid State Ionics 262 (2014) 490-494 ( abstract )
  833. S.T. Murphy, M.W.D. Cooper, R.W. Grimes,
    Point defects and non-stoichiometry in thoria,
    Solid State Ionics 267 (2014) 80-87 ( abstract )
  834. Yong Liu, Wen-Cheng Hu, De-Jiang Li, Xiao-Qin Zeng, Chun-Shui Xu,
    Theoretical predictions of the structural and thermodynamic properties of MgZn2 Laves phase under high pressure,
    Applied Physics A 115 (2014) 323-331 ( abstract )
  835. Yan Zhu et al.,
    First-principles investigations on thermodynamic properties of the ordered and disordered Si0.5Ge0.5 alloys,
    Applied Physics A 115 (2014) 667-670 ( abstract )
  836. Hui Wan et al.,
    Band engineering of ZnS by codoping for visible-light photocatalysis,
    Applied Physics A 116 (2014) 741-750 ( abstract )
  837. Dawn Geatches, Douglas McCarty, Jennifer Wilcox,
    Ab initio investigations of dioctahedral interlayer-deficient mica: Modeling particles of illite found within gas shale,
    American Mineralogist 99 (2014) 1962-1972 ( abstract )
  838. Dawn L. Geatches and Jennifer Wilcox,
    Ab initio investigations of dioctahedral interlayer-deficient mica: modelling 1 M polymorphs of illite found within gas shale,
    European Journal of Mineralogy 26 (2014) 127-144 ( abstract )
  839. Bingkai Zhang, Jing Liu, Junying Zhang, Chuguang Zheng, Ming Chang,
    Mercury oxidation mechanism on Pd(1 0 0) surface from first-principles calculations,
    Chemical Engineering Journal 237 (2014) 344-351 ( abstract )
  840. Min Xu, Xiu-Lan Huai, and Hui Liu,
    Role of Keto-Enol Isomerization on Surface Chemistry and Hydrogenation of Acetone on Pt(111): A DFT study,
    Industrial & Engineering Chemistry Research 53 (2014) 5451-5454 ( abstract )
  841. Zhi-Hao Chen, Yue Zhao, Peng Wang, Shui-Sheng Chen, Wei-Yin Sun,
    Zinc(II) and cadmium(II) complexes with mixed 1,3-di(1H-imidazol-4-yl)benzene and cyclohexanedicarboxylate ligands: Synthesis, structure and property,
    Polyhedron 67 (2014) 253-263 ( abstract )
  842. W. X. Zhang et al.,
    Electronic structure and magnetic properties of N monodoping and (Ag,N) codoped graphene-like ZnO sheet,
    Materials Technology 29 (2014) A118-A122 ( abstract )
  843. J. Xue, Y. F. Han, J. B. Lei, J. Wang, B. D. Sun,
    CeO2 induced dispersive distribution of TiB2 particles in in situ TiB2/Al composite,
    Materials Science and Technology 30 (2014) 871-875 ( abstract )
  844. Y-M. Liu, L-Z. Zhao, K-N. Qin, Z-Y. Cui, S-J. Li,
    First-principles study of effects of Al doping on electronic structures and optical properties of SnO2,
    Materials Research Innovations 18 (2014) 522-526 ( abstract )
  845. C-X. Li, S-H. Dang, L-P. Wang, C-L. Zhang, P-D. Han,
    First principles investigation into effects of Cr on segregation of S or Cl at α-Fe Σ5(210) grain boundary,
    Materials Research Innovations 18 (2014) 1012-1016 ( abstract )
  846. Ma Shi-Qing, Liu Ying, Ye Jin-Wen and Wang Bin,
    Mechanical Properties and Electronic Structure of N and Ta Doped TiC: A First-Principles Study,
    Communications in Theoretical Physics 62 (2014) 895-902 ( abstract )
  847. Wen Qian et al.,
    Thermal Expansion of Explosive Molecular Crystals: Anisotropy and Molecular Stacking,
    Central European Journal of Energetic Materials 11 (2014) 59-81 ( article )
  848. Mingzhu Yang et al.,
    Comparison of optical properties between Wurtzite and zinc-blende Ga0.75Al0.25N,
    Optik 125 (2014) 424-427 ( abstract )
  849. Chunxia Li, Suihu Dang, Caili Zhang, Liping Wang, Peide Han,
    Effects of native defects on the electronic structure and photocatalytic activity in anatase TiO2 by first principles calculations,
    Optik 125 (2014) 3145-3149 ( abstract )
  850. Mingzhu Yang et al.,
    Theoretical research on optical properties and quantum efficiency of Ga1-xAlxN photocathodes,
    Optik 125 (2014) 4906-4910 ( abstract )
  851. Mingzhu Yang et al.,
    Electronic structure and optical properties of nonpolar Ga0.75Al0.25N surfaces,
    Optik 125 (2014) 6260-6265 ( abstract )
  852. Yanjun Ji, Yujie Du, Meishan Wang,
    Study of the optical-electrical characteristics of InxGa1-xN alloy with low in doping,
    Optik 125 (2014) 6909-6913 ( abstract )
  853. Wei Wei et al.,
    CTAB-assisted synthesis and characterization of Bi2WO6 photocatalysts grown from WO3.0.33H2O nanoplate precursors,
    Monatshefte fur Chemie 145 (2014) 47-59 ( abstract )
  854. Mingchi Zhu, Li Hua, Fengfu Xiong,
    First principles study on the structural, electronic, and optical properties of Sc-doped AlN,
    Russian Journal of Physical Chemistry A 88 (2014) 722-727 ( abstract )
  855. Changpeng Chen, Jinping Wu, Yanli Li,
    The calculated magnetic and optical properties of (Mn,N) Co-doped ZnS,
    Russian Journal of Physical Chemistry A 88 (2014) 1215-1221 ( abstract )
  856. S. K. Zheng et al.,
    Electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations,
    Materials Science-Poland 32 (2014) 93-97 ( abstract )
  857. Yungao Gu et al.,
    Electronic structure and possible martensitic transformation in Ni2FeIn alloy,
    Materials Science-Poland 32 (2014) 396-401 ( abstract )
  858. Wei-Quan Shao, Wen-Cai Lu, Sha-Ou Chen,
    First-principles investigation of the structural stability and electronic properties of Pd doped monoclinic Cu6Sn5 intermetallic compounds,
    Materials Science-Poland 32 (2014) 592-596 ( abstract )
  859. Junkuo Gao et al.,
    Surfactant-Thermal Method to Synthesize a Novel Two-Dimensional Oxochalcogenide,
    Chemistry - An Asian Journal 9 (2014) 131-134 ( abstract )
  860. Feng Zhou et al.,
    Light Emission in Water-Containing Cocrystals: the Influence of Water Molecules on the Fluorescence Properties of a Schiff-Base Molecule,
    Chemistry - An Asian Journal 9 (2014) 223-228 ( abstract )
  861. Xiao-Ming Jiang et al.,
    Large and Fast Single-Crystal Resistive Humidity Sensitivity of Metal Pnictide Halides Containing van der Waals Host-Guest Interactions,
    Chemistry - An Asian Journal 9 (2014) 2872-2879 ( abstract )
  862. Shou-Gang Chen, Zhen-Qing Ma, Mei-Yan Yu and Wei-Wei Sun,
    Design of Visible Light Response Anatase TiO2: Codoping with Transition Metals and Interstitial Carbon,
    Asian Journal of Chemistry 26 (2014) 2299-2303 ( abstract )
  863. YongHua Duan, Yong Sun,
    First-principles calculations of optical properties of Mg2Pb,
    Science China Physics, Mechanics and Astronomy 57 (2014) 233-238 ( abstract )
  864. Fu-Bo Tian et al.,
    A theoretical investigation on phase transition and dissociation of ammonium bromide under high pressure,
    Chinese Science Bulletin 59 (2014) 5272-5277 ( abstract )
  865. Bjoern Winkler et al.,
    Compression behavior of Sm2Ti2O7-pyrochlore up to 50 GPa: single-crystal X-ray diffraction and density functional theory calculations,
    Chinese Science Bulletin 59 (2014) 5278-5282 ( abstract )
  866. Lkhamsuren Bayarjargal, Bjoern Winkler, Alexandra Friedrich, Erick A. Juarez-Arellano,
    Synthesis of TaC and Ta2C from tantalum and graphite in the laser-heated diamond anvil cell,
    Chinese Science Bulletin 59 (2014) 5283-5289 ( abstract )
  867. Zhao Jing, Dong Jing-Yu, Zhao Xu and Chen Wei,
    Role of Oxygen Vacancy Arrangement on the Formation of a Conductive Filament in a ZnO Thin Film,
    Chinese Physics Letters 31 (2014) 057307 ( abstract )
  868. Liu Qiang, Peng Wei-Min and Peng Feng,
    Mechanical and Electronic Properties of Iridium Nitride,
    Chinese Physics Letters 31 (2014) 086202 ( abstract )
  869. Duan Yong-Hua, Huang Bo, Sun Yong, Peng Ming-Jun and Zhou Sheng-Gang,
    The Phase Stability, Thermodynamics Properties and Electronic Structures of L12-Type Al3Sc and Al3Y under High Pressures,
    Chinese Physics Letters 31 (2014) 088101 ( abstract )
  870. Yu Xiao-Xia, Zheng Hong-Mei, Fang Xiao-Yong, Jin Hai-Bo and Cao Mao-Sheng,
    Effects of Oxygen Vacancy on Optical and Electrical Properties of ZnO Bulks and Nanowires,
    Chinese Physics Letters 31 (2014) 117301 ( abstract )
  871. R. Szczesniak and D. Szczesniak,
    Energy Gap and Electron Effective Mass in Chlorine Halide Superconductor at High Pressure,
    Chinese Physics Letters 31 (2014) 117401 ( abstract )
  872. Zhang Min and Shi Jun-Jie,
    Electronic structure and magnetic properties of substitutional transition-metal atoms in GaN nanotubes,
    Chinese Physics B 23 (2014) 017301 ( abstract )
  873. Zhao Zong-Yan, Yi Juan and Zhou Da-Cheng,
    Electronic structures of halogen-doped Cu2O based on DFT calculations,
    Chinese Physics B 23 (2014) 017401 ( abstract )
  874. Pu Chun-Ying et al.,
    Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness,
    Chinese Physics B 23 (2014) 026201 ( abstract )
  875. Li Zhen-Li et al.,
    First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF3,
    Chinese Physics B 23 (2014) 037104 ( abstract )
  876. Ming Xing et al.,
    First-principles study of orbital ordering in cubic fluoride KCrF3,
    Chinese Physics B 23 (2014) 037401 ( abstract )
  877. Zhang Ya-Zhuo, Cao Jia-Mu, Tan Chang-Long, Cao Yi-Jiang and Cai Wei,
    Pressure effects on magnetic properties and martensitic transformation of Ni-Mn-Sn magnetic shape memory alloys,
    Chinese Physics B 23 (2014) 037504 ( abstract )
  878. Li Zhen-Li and Cheng Xin-Lu,
    Mechanical and thermodynamic properties of cubic YH2 under high pressure: Prediction from first-principles study,
    Chinese Physics B 23 (2014) 046201 ( abstract )
  879. Liu Qi-Jun, Zhang Ning-Chao, Liu Fu-Sheng and Liu Zheng-Tang,
    Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO2 from first-principles calculations,
    Chinese Physics B 23 (2014) 047101 ( abstract )
  880. Li Kun, Yang Wen, Wei Ji-Lin, Du Shi-Wen and Li Yong-Tang,
    Modeling of metal-oxide semiconductor: Analytical bond-order potential for cupric oxide,
    Chinese Physics B 23 (2014) 047103 ( abstract )
  881. Jiang Zhong-Qian et al.,
    Electronic and optical properties of Au-doped Cu2O: A first principles investigation,
    Chinese Physics B 23 (2014) 057104 ( abstract )
  882. Zheng Shu-Wen, Fan Guang-Han, He Miao and Zhang Tao,
    Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO,
    Chinese Physics B 23 (2014) 066301 ( abstract )
  883. Liu Xiu-Ying, He Jie, Yu Jing-Xin, Li Zheng-Xin and Fan Zhi-Qin,
    Theoretical study of molecular hydrogen and spiltover hydrogen storage on two-dimensional covalent-organic frameworks,
    Chinese Physics B 23 (2014) 067303 ( abstract )
  884. Wu Jian-Bang, Cheng Xin-Lu, Zhang Hong and Xiong Zheng-Wei,
    First-principles study of structural, electronic and optical properties of ZnF2,
    Chinese Physics B 23 (2014) 077102 ( abstract )
  885. Feng Song-Ke, Li Shuang-Ming and Fu Heng-Zhi,
    Study on lattice vibrational properties and Raman spectra of Bi2Te3 based on density-functional perturbation theory,
    Chinese Physics B 23 (2014) 086301 ( abstract )
  886. Zheng Shu-Wen, He Miao, Li Shu-Ti and Zhang Yong,
    Electronic structures and optical properties of IIIA-doped wurtzite Mg0.25Zn0.75O,
    Chinese Physics B 23 (2014) 087101 ( abstract )
  887. Qiao Liang et al.,
    Adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co (200): A first-principles density-functional study,
    Chinese Physics B 23 (2014) 086802 ( abstract )
  888. Gao Xu-Peng, Jiang Ye-Hua, Liu Yang-Zhen, Zhou Rong and Feng Jing,
    Stability and elastic properties of NbxCy compounds,
    Chinese Physics B 23 (2014) 097704 ( abstract )
  889. Yu Zhi-Qiang, Xu Zhi-Mou and Wu Xing-Hui,
    Electronic structure and optical properties of MgxZn1-xS bulk crystal using first-principles calculations,
    Chinese Physics B 23 (2014) 107102 ( abstract )
  890. Miao Nan-Xi et al.,
    Mechanical and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under high pressure from first principles,
    Chinese Physics B 23 (2014) 127101 ( abstract )
  891. Zhou Shu-Lan, Zhao Xian, Jiang Xiang-Ping and Han Xiao-Dong,
    The electronic structures, Born effective charge tensors, and phonon properties of cubic, tetragonal, orthorhombic, and rhombohedral K0.5Na0.5NbO3: A first-principles comparative study,
    Chinese Physics B 23 (2014) 127102 ( abstract )
  892. Zhao Jing et al.,
    First-principles study of the formation and electronic structure of a conductive filament in ZnO-based resistive random access memory,
    Chinese Physics B 23 (2014) 127301 ( abstract )
  893. Cui-e Hu et al.,
    High Pressure Structural Instability and Thermal Properties of Rutile TiO2 from First-principles,
    Chinese Journal of Chemical Physics 27 (2014) 69-74 ( abstract )
  894. Qiang Liu and Feng Peng,
    Elasticity and Thermodynamic Properties of EuS Related to Phase Transition,
    Chinese Journal of Chemical Physics 27 (2014) 387-393 ( abstract )
  895. Jian-gong Cui, Xia Zhang, Yong-qing Huang and Xiao-min Ren,
    Effect of Surface Dangling Bonds and Molecular Passivation on Doped GaAs Nanowires,
    Chinese Journal of Chemical Physics 27 (2014) 685-689 ( abstract )
  896. Xuejia Xie et al.,
    Adsorption Mechanism of Acetylene Hydrogenation on the Pd (111) Surface,
    Chinese Journal of Chemistry 32 (2014) 631-636 ( abstract )
  897. Juan Wang, Shu-Wei Xia, Liang-Min Yu,
    Adsorption Mechanism of Hydrated Pb(OH)+ on the Kaolinite (001) Surface,
    Acta Physico-Chimica Sinica 30 (2014) 829-835 ( abstract )
  898. Yi-fu Wang, Qing-lin Xia, Yan Yu,
    First principles calculation on electronic structure, chemical bonding, elastic and optical properties of novel tungsten triboride,
    Journal of Central South University 21 (2014) 500-505 ( abstract )
  899. Jia-feng Ding et al.,
    Electronic and optical properties of anion-doped c-ZrO2 from first-principles calculations,
    Journal of Central South University 21 (2014) 2584-2589 ( abstract )
  900. Jian-hua Chen, Xian-hao Long, Cui-hua Zhao, Duan Kang, Jin Guo,
    DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule,
    Journal of Central South University 21 (2014) 3945-3954 ( abstract )
  901. P. Fons, A. V. Kolobov, J. Tominaga, B. Hyot, B. Andre,
    Location of P and As dopants and p-type doping of ZnO,
    Journal of Optoelectronics and Advanced Materials 16 (2014) 1-5 ( abstract )
  902. T. Mahmood, C. B. Cao, R. Ahmed, M. A. Saeed, M. Ahmed,
    Comparative study of structural and electronic properties of TiO2 at GGA and GGA+U level,
    Journal of Optoelectronics and Advanced Materials 16 (2014) 117-122 ( abstract )
  903. Ke Liu, Xiaolin Zhou, Jing Chang, Juan Cheng, Bing Dong,
    Electronic structure and optical properties of yttrium aluminum garnet (Y3Al5O12) under high pressure,
    Optoelectronics and Advanced Materials-Rapid Communications 8 (2014) 264-269 ( abstract )
  904. Waqas Mahmood,
    Theoretical calculations on graphite and comparison of measured with calculated heat capacity,
    Optoelectronics and Advanced Materials-Rapid Communications 8 (2014) 1050-1052 ( abstract )
  905. S. R. Zhang et al.,
    Electronic structure and optical properties of quaternary chalcogenides AgIn0.5Ga0.5Se2 and CuIn0.5Ga0.5Se2 by first-principles calculations,
    Chalcogenide Letters 11 (2014) 257-263 ( article )
  906. S. R. Zhang, D. P. Zeng, L. H. Xie, X. P. Deng, K. H. Song,
    First-principles study of the elastic and thermodynamic properties of CuBiS2 photovoltaic absorber material,
    Chalcogenide Letters 11 (2014) 661-670 ( article )
  907. Gui-Chun He, Hua-Mei Xiang, Wei Jiang, Qian Kang, Jian-Hua Chen,
    First-principles theory on electronic structure and floatability of spodumene,
    Rare Metals 33 (2014) 742-748 ( article )
  908. Feng Liping, Jia Ruitao, Liu Zhengtang,
    First-Principles Study of Electronic Structure of Orthorhombic SrHfO3 under Pressure,
    Rare Metal Materials and Engineering 43 (2014) 2619-2622
  909. Fu Li et al.,
    First Principle Calculation for Electronic Structure and Mechanical Properties of Intermetallics in Mg-Al-Si-Ca Alloy,
    Rare Metal Materials and Engineering 43 (2014) 2733-2738
  910. Chenjin Qi, Yehua Jiang, Rong Zhou,
    First Principles Study the Stability and Mechanical Properties of M3B2(M=V, Nb and Ta) Compounds,
    Rare Metal Materials and Engineering 43 (2014) 2898-2902
  911. Yangzhen Liu, Yehua Jiang, Rong Zhou,
    First-Principles Study on Stability and Mechanical Properties of Cr7C3,
    Rare Metal Materials and Engineering 43 (2014) 2903-2907
  912. Ai Ling Wu, Li Guan, Ting Kun Gu, Pei Yuan Feng,
    Study on Electronic and Optical Properties of Al-Doped ZnS from Density Function Theory,
    Advanced Materials Research 734-737 (2014) 2405-2410 ( abstract )
  913. Ai Qing Wu, Li Yang,
    First-Principles Study on Chemical Bonding Characteristics between Cr and Single-Walled Silicon Nanotubes,
    Advanced Materials Research 798-799 (2014) 30-34 ( abstract )
  914. Jin Chun Li, Jiang Shen, Jan Wei Wang,
    First-Principle Study of Atomic Structures of Fe/TMC (TM=Ti, Zr and Hf) Interface,
    Advanced Materials Research 852 (2014) 193-197 ( abstract )
  915. Shuo Huang, Chuan Hui Zhang, Rui Zi Li, Jing Sun, Jiang Shen,
    First-Principles Study of the Mechanical Properties of ScAl Microalloyed by 4d-Transition Metals,
    Advanced Materials Research 852 (2014) 198-202 ( abstract )
  916. Dong Zhi Yan et al.,
    The Chemisorptions Mechanism Study of Methyl on Different Bonds in Porous Silicon,
    Advanced Materials Research 864-867 (2014) 399-403 ( abstract )
  917. Yu Chen et al.,
    Effect of Alloying Elements V, Cr and Ni on the Electronic Structure and Mechanical Properties of FeAl from First-Principles Calculation,
    Advanced Materials Research 887-888 (2014) 378-383 ( abstract )
  918. Hao Chen et al.,
    First-Principles Study on Electronic and Optical Properties in Pr-Doped Anatase TiO2,
    Advanced Materials Research 924 (2014) 260-268 ( abstract )
  919. Hui Zhao, Kai Yuan Liu, Qian Han,
    First-Principle Studies on the Stability of AlN(0001)/NbB2(0001) Interface,
    Advanced Materials Research 1052 (2014) 18-23 ( abstract )
  920. Guo Ying Zhang, Gui Li Liu, Jun Shan Bao, Chun Ming Liu, Hui Zhang,
    Energetic Studies on the B Effect on the Oxidation of γ-TiAl Alloys,
    Advanced Materials Research 1052 (2014) 28-33 ( abstract )
  921. Hui Zhao, Qian Han,
    First-Principle Study on Half-Metallic Ferromagnetism and Structural Stability of C-Doped Alkaline-Earth Chalcogenides under Pressure,
    Advanced Materials Research 1052 (2014) 155-162 ( abstract )
  922. Ibrahim Dauda Muhammad, Mokhtar Awang,
    Modelling the Interatomic Potential of Cubic Zirconia,
    Applied Mechanics and Materials 446-447 (2014) 151-157 ( abstract )
  923. Ai Ling Ding, Wen Bin Yu, Chun Mei Li, Zhi Qian Chen,
    Thermodynamic Properties of Nb4AlC3,
    Applied Mechanics and Materials 456 (2014) 442-446 ( abstract )
  924. F.W. Badrudin et al.,
    First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries,
    Applied Mechanics and Materials 510 (2014) 33-38 ( abstract )
  925. N.H. Hussin et al.,
    Establishment of Structural and Elastic Properties of Titanate Compounds Based on Pb, Sn and Ge by First-Principles Calculation,
    Applied Mechanics and Materials 510 (2014) 57-62 ( abstract )
  926. Ming Zhu Yang, Mei Shan Wang,
    Electronic Structure of Wurtzite Ga0.75Al0.25N: A First Principle Calculation,
    Applied Mechanics and Materials 556-562 (2014) 43-46 ( abstract )
  927. Fu Chun Zhang, Hong Wei Cui, Xing Xiang Ruan, Wei Hu Zhang,
    Study on Density Functional Theory of Zn1-xMgxO Alloy,
    Applied Mechanics and Materials 556-562 (2014) 177-180 ( abstract )
  928. Fu Chun Zhang, Hong Wei Cui, Xing Xiang Ruan, Wei Hu Zhang,
    The Study of Electronic Structure and Optical Properties of 2H-SiC,
    Applied Mechanics and Materials 556-562 (2014) 535-538 ( abstract )
  929. Qiu Xiang Liu, Rui Jun Zhang, Fang Zhang,
    Structural Phase Stability and Electronic Properties of Magnesium under High Pressure from First-Principles Calculations,
    Applied Mechanics and Materials 668-669 (2014) 64-69 ( abstract )
  930. Miao Sun, Yong Hu, Hua Guo,
    Modification on TiO2-a Photosensitive Material,
    Key Engineering Materials 579-580 (2014) 148-152 ( abstract )
  931. Dan Dan Sun, Qian Ku Hu, Jin Feng Chen, Ai Guo Zhou,
    First Principles Calculations of the Relative Stability, Structure and Electronic Properties of Two Dimensional Metal Carbides and Nitrides,
    Key Engineering Materials 602-603 (2014) 527-531 ( abstract )
  932. Yan-qin Sun, Qing Lu, Xin-yu Wan, Shu-hui Zhang, Jiong-ming Zhang,
    Computational Insights into Interactions between Ca Species and α-Fe2O3 (0 0 1),
    Journal of Iron and Steel Research, International 21 (2014) 413-418 ( abstract )
  933. Nuiok M. Dicaire, Frederic A. Perras, David L. Bryce,
    23Na magic-angle spinning and double-rotation NMR study of solid forms of sodium valproate,
    Canadian Journal of Chemistry 92 (2014) 9-15 ( abstract )
  934. Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju,
    Density functional theory studies of methanol adsorption and decomposition mechanism on Al13 clusters,
    Canadian Journal of Chemistry 92 (2014) 293-298 ( abstract )
  935. Zhichao Liu, Qiong Wu, Weihua Zhu, Heming Xiao,
    DFT study of pressure effects in molecular crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo-[5.5.0.05,903,11]-dodecane,
    Canadian Journal of Chemistry 92 (2014) 616-624 ( abstract )
  936. Dong Xiang, Qiong Wu, Zhichao Liu, Weihua Zhu, Heming Xiao,
    DFT-D studies on structural variation and absorption properties of crystalline benzotrifuroxan under high pressure,
    Canadian Journal of Chemistry 92 (2014) 1131-1137 ( abstract )
  937. X. Yu, J. Robertson,
    Nature of gap states in GeSbTe phase change memory materials,
    Canadian Journal of Physics 92 (2014) 671-674 ( abstract )
  938. Anurag Srivastava, Bhoopendra Dhar Diwan,
    Structural and elastic properties of ZrN and HfN: ab initio study,
    Canadian Journal of Physics 92 (2014) 1058-1061 ( abstract )
  939. Pernille Klarskov, Stewart J. Clark, Peter Uhd Jepsen,
    Modeling of ultrafast THz interactions in molecular crystals,
    Proc. SPIE Ultrafast Phenomena and Nanophotonics XVIII 8984 (2014) 89840D ( abstract )
  940. Li Xiao-Hong, Mei Zheng, Cui Hong-Ling & Zhang Rui-Zhou,
    Quantum chemical studies on the structure and performance properties of 2,5,2'-triazido-1,1'-azo-1,3,4-triazole,
    Indian Journal of Chemistry A 53 (2014) 281-287 ( abstract )
  941. Dahua Ren et al.,
    Phase transition and elastic properties of NbN under hydrostatic pressure,
    Journal of Wuhan University of Technology-Mater. Sci. Ed. 29 (2014) 49-57 ( abstract )
  942. G. Vaitheeswaran, K. Ramesh Babu, N. Yedukondalu and S. Appalakondaiah,
    Structural properties of solid energetic materials: a van der Waals density functional study,
    Current Science 106 (2014) 1219-1223 ( article )
  943. Bo Kong, Ti-Xian Zeng, Zhu-Wen Zhou, De-Liang Chen and Xiao-Wei Sun,
    High pressure phase transitions for CdSe,
    Bulletin of Materials Science 37 (2014) 549-552 ( article )
  944. Qi Liang Lu, Li Qun Shi, and Jian Guo Wan,
    Theoretical Study on the Structure and Properties of Helium-Containing Zirconium Hydrides,
    Fusion Science and Technology 65 (2014) 347-354 ( article )
  945. Shuo Huang, Rui-Zi Li, Chuan-Hui Zhang, and Jiang Shen,
    Prediction Study of Structural, Elastic, and Thermal Properties under the Pressure Effect of CuMnPt6,
    Chinese Journal of Physics 52 (2014) 891-902 ( article )
  946. Ding Kai-Ning, Li Yu-Lu, Zhang Yong-Fan,
    Visible-light-Driven Photocatalysts: Al-, Ga-, and In-doped Monoclinic BiVO4,
    Chinese Journal of Structural Chemistry 33 (2014) 1436-1442 ( abstract )
  947. Xiao Guang-Can,
    A New Inorganic-organic Hybrid Based on Biisoquinoline and Hexachloridostannate: Structure, Photoluminescence, Electrochemical Behavior and Theoretical Study,
    Chinese Journal of Structural Chemistry 33 (2014) 1689-1696 ( abstract )
  948. Lei Jin, Peizhong Li, Xingeng Lei, Haibin Zhou, Chun Wang,
    Mechanical and thermal properties of NpO2 using LSDA+U approach,
    Progress in Natural Science: Materials International 24 (2014) 373-377 ( article )
  949. Carmen Tripon et al.,
    Molecular structure elucidation of a new anhydrous polymorph of acyclovir: Experimental and computational approach,
    Revista de Chimie 6 (2014) 657-663 ( article )
  950. Jia-mu Cao et al.,
    Effect of Co substitution on magnetic properties of Ni-Mn-Sn magnetic shape memory alloys,
    Transactions of Nonferrous Metals Society of China 24 (2014) 1053-1057 ( abstract )
  951. Zhi-qin Wen et al.,
    A first-principles study on interfacial properties of Ni(001)/Ni3Nb(001),
    Transactions of Nonferrous Metals Society of China 24 (2014) 1500-1505 ( abstract )
  952. Yong-hua Duan,
    Adsorption of fluorine and chlorine on Mg (0001) surface: A density functional theory investigation,
    Transactions of Nonferrous Metals Society of China 24 (2014) 1844-1852 ( abstract )
  953. Yi-fu Wang Qing-lin Xia, Liu-xian Pan, Yan Yu,
    First principles calculation on ternary stannide phase narrow band gap semiconductor Na2MgSn,
    Transactions of Nonferrous Metals Society of China 24 (2014) 1853-1858 ( abstract )
  954. Ping-li Mao, Bo Yu, Zheng liU, Feng Wang, Yang Ju,
    Mechanical properties and electronic structures of MgCu2, Mg2Ca and MgZn2 Laves phases by first principles calculations,
    Transactions of Nonferrous Metals Society of China 24 (2014) 2920-2929 ( abstract )
  955. Cai-Chao Ye, Jie Sun, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju,
    DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface,
    Bulletin of the Korean Chemical Society 35 (2014) 2013-2018 ( abstract )
  956. Songtao Li, Yang Liu, Zhi Ren, Xiaohong Zhang, Guodong Liu,
    Electronic structure and half-metallicity of the Heusler alloy Co2ZrGe,
    Journal of the Korean Physical Society 65 (2014) 1059-1062 ( abstract )
  957. L. Zhang, L. Y. Wang, J. J. Lu, X. T. Wang, L. Wang,
    Ti2MnZ (Z = Si, Ge, Sn, Sb, Bi) compounds: A first-principles study of electronic structures and magnetism,
    Journal of the Korean Physical Society 65 (2014) 2058-2065 ( abstract )
  958. S. Boucetta and F. Zegrar,
    First-Principles Study of the Structural, Elastic, and Mechanical Properties of Ni3Ga Compound under Pressure,
    Acta Physica Polonica A 125 (2014) 54-59 ( abstract )
  959. Y. Cheng, J.-W. Yang, Y.-X. Wang, G.-F. Ji and X.-R. Chen,
    Thermodynamic and Electronic Properties of OsB2 from First-Principles Calculations,
    Acta Physica Polonica A 125 (2014) 1186-1190 ( abstract )
  960. Q.Y. Fan et al.,
    A New Potential Superhard Phase of OsN2,
    Acta Physica Polonica A 126 (2014) 740-746 ( abstract )
  961. Hong-Chen Du, Zhi-Kun Wang, Yu Wang, Jian-Zhong Guo,
    Theoretical study on the adducts of SF4 with AsF5 and SbF5,
    Journal of the Chilean Chemical Society 59 (2014) 2322-2326 ( abstract )
  962. Meng-Jiang Xing, Bin-Hua Li,
    A Study of the Thermodynamic Properties of Pbca-BN Using the Quasi-Harmonic Debye Model,
    Chinese Journal of Physics 52 (2014) 1812-1824 ( abstract )
  963. M. Alper Sahiner,
    Characterization of Local Structures in Plasma Deposited Semiconductors by X-ray Absorption Spectroscopy,
    In: "Complex Plasmas" (2014) 299-320 ( abstract )
  964. Archna Sagdeo et al.,
    Experimental and first principle studies on electronic structure of BaTiO3,
    AIP Conf. Proc. 1591 (2014) 1142-1144 ( abstract )
  965. A. Trejo, E. Carvajal, R. Vazquez-Medina and M. Cruz-Irisson,
    Electronic states of lithium passivated germanium nanowires: An ab-initio study,
    AIP Conf. Proc. 1598 (2014) 114-117 ( abstract )
  966. Wen Cong, Dechun Li, Shengzhi Zhao, Guiqiu Li, Kejian Yang,
    First principles study on optical properties of GaAs saturable absorbers with native defects,
    SPIE Proceedings 9294 (2014) 92940M ( abstract )
  967. A. J. Ramirez-Cuesta and Philip C. H. Mitchell,
    Neutrons and Neutron Spectroscopy,
    In: "Local Structural Characterisation" (2014) 173-224 ( abstract )
  968. Gen-ting Cao et al.,
    Theoretical Investigation on the Effect of Trivalent Metal Ions to Structural Properties and Stability of Cu-Containing Layered Double Hydroxides,
    In: "International Conference on Material Science and Material Engineering (MSME 2014)" (2014) 417-421
  969. Chen-Sheng Lin, Zhong-Zhen Luo, Wen-Dan Cheng,
    Study on Nonlinear Optical Property of Mid/Far Infrared Material SnGa4S7,
    In: "International Conference on Material Science and Material Engineering (MSME 2014)" (2014) 436-440
  970. Qingyi Shao, Guangwen Wang, Cairu Shao, Juan Zhang andShejun Hu,
    Doped Diamond Electrodes for Water Treatment,
    In: "Application of Nanotechnology in Water Research" (2014) 409-433 ( abstract )
  971. Zhengxin Yan et al.,
    Study on physical adsorption performance of methane molecule on the circular pore surface of Si (110),
    In: "IEEE Workshop on Electronics, Computer and Applications" (2014) 240-243 ( abstract )
  972. Golam Kibria, Rubaiet Shattique,
    First-principles calculations of electronic, optical and elastic Properties of Y8CoIn3,
    In: "International Conference oni Electrical Engineering and Information & Communication Technology" (2014) 1-4 ( abstract )
  973. I. V. Odynets, S. Khainakov, A. Dikhtiarenko, A.A. Babaryk, and N.S. Slobodyanik,
    Synthesis and photocatalytic properties of U3O8-type complex oxides Ag2M4O11 (M = Nb, Ta),
    In: "IEEE International Conference on Oxide Materials for Electronic Engineering" (2014) 223-224 ( abstract )
  974. Mohammed Benali Kanoun and Souraya Goumri-Said,
    Theoretical Assessment of the Mechanical, Electronic, and Vibrational Properties of the Paramagnetic Insulating Cerium Dioxide and Investigation of Intrinsic Defects,
    In: "Handbook of Research on Nanoscience, Nanotechnology, and Advanced Materials" (2014) 431-446 ( abstract )
  975. B. Szpunar, J.A. Szpunar,
    Thermal Conductivity in improvement of Safety of Nuclear Fuel,
    Materials, Methods & Technologies 8 (2014) 741-750 ( article )
  976. Hongchen Du, Ping Yang, Lijun Zhang, Yu Wang,
    Theoretical study on nitrogen trifluoride and its adduct with BF3,
    Studia UBB Chemia 59 (2014) 103-112 ( abstract )

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