BIOVIA Materials Studio

Solve key materials and chemical research problems with an integrated, multi-scale modeling environment that delivers a complete range of simulation methods.

CASTEP Scientific References - 2011

  1. Xin-Zheng Li, Brent Walker, and Angelos Michaelides,
    Quantum nature of the hydrogen bond,
    PNAS 108 (2011) 6369–6373 ( abstract )
  2. Irinder S. Chopra, Santanu Chaudhuri, Jean Francois Veyan & Yves J. Chabal,
    Turning aluminium into a noble-metal-like catalyst for low-temperature activation of molecular hydrogen,
    Nature Materials 10 (2011) 884–889 ( abstract )
  3. A.V. Kolobov, M. Krbal, P. Fons, J. Tominaga and T. Uruga,
    Distortion-triggered loss of long-range order in solids with bonding energy hierarchy,
    Nature Chemistry 3 (2011) 311–316 ( abstract )
  4. R. Bassiri et al.,
    Probing the atomic structure of amorphous Ta2O5 coatings,
    Applied Physics Letters 98 (2011) 031904 ( abstract )
  5. D. Y. He et al.,
    Humidity effects on (001) BaTiO3 single crystal surface water adsorption,
    Applied Physics Letters 98 (2011) 062905 ( abstract )
  6. Huiyang Gou et al.,
    Energetic stability, structural transition, and thermodynamic properties of ZnSnO3,
    Applied Physics Letters 98 (2011) 091914 ( abstract )
  7. Dongqiu Zhao et al.,
    The effect of electronegative difference on the electronic structure and visible light photocatalytic activity of N-doped anatase TiO2 by first-principles calculations,
    Applied Physics Letters 98 (2011) 162107 ( abstract )
  8. Shengjie Dong and Hui Zhao,
    First-principles studies on magnetic properties of rocksalt structure MC (M = Ca, Sr, and Ba) under pressure,
    Applied Physics Letters 98 (2011) 182501 ( abstract )
  9. Qi-Jun Liu and Zheng-Tang Liu,
    First-principles generalized gradient approximation + U study of cubic CuAl2O4,
    Applied Physics Letters 99 (2011) 091902 ( abstract )
  10. J. J. Liu, X. L. Fu, S. F. Chen, and Y. F. Zhu,
    Electronic structure and optical properties of Ag3PO4 photocatalyst calculated by hybrid density functional method,
    Applied Physics Letters 99 (2011) 191903 ( abstract )
  11. Zhao-Yi Zeng, Cui-E Hu, Xun Liu, Ling-Cang Cai, and Fu-Qian Jing,
    Ab initio study of acoustic velocities in molybdenum under high pressure and high temperature,
    Applied Physics Letters 99 (2011) 191906 ( abstract )
  12. J. Feng, B. Xiao, Z. X. Qu, R. Zhou, and W. Pan,
    Mechanical properties of rare earth stannate pyrochlores,
    Applied Physics Letters 99 (2011) 201909 ( abstract )
  13. M. Marques et al.,
    Crystal Structures of Dense Lithium: A Metal-Semiconductor-Metal Transition,
    Physical Review Letters 106 (2011) 095502 ( abstract )
  14. Jian Sun, Dennis D. Klug, Chris J. Pickard, and Richard J. Needs,
    Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure,
    Physical Review Letters 106 (2011) 145502 ( abstract )
  15. H. Hedgeland et al.,
    Weak Intermolecular Interactions in an Ionically Bound Molecular Adsorbate: Cyclopentadienyl/Cu(111),
    Physical Review Letters 106 (2011) 186101 ( abstract )
  16. T. Matsuoka et al.,
    Structural and Valence Changes of Europium Hydride Induced by Application of High-Pressure H2,
    Physical Review Letters 107 (2011) 025501 ( abstract )
  17. Christopher Zaum, Michael Rieger, Karsten Reuter, and Karina Morgenstern,
    Anomalous Scaling in Heteroepitaxial Island Dynamics on Ag(100),
    Physical Review Letters 107 (2011) 046101 ( abstract )
  18. D. Kreikemeyer-Lorenzo et al.,
    Face-Dependent Bond Lengths in Molecular Chemisorption: The Formate Species on Cu(111) and Cu(110),
    Physical Review Letters 107 (2011) 046102 ( abstract )
  19. Vlado K. Lazarov et al.,
    Dynamically Stabilized Growth of Polar Oxides: The Case of MgO(111),
    Physical Review Letters 107 (2011) 056101 ( abstract )
  20. Chris J. Pickard and R. J. Needs,
    Predicted Pressure-Induced s-Band Ferromagnetism in Alkali Metals,
    Physical Review Letters 107 (2011) 087201 ( abstract )
  21. Duck Young Kim, Ralph H. Scheicher, Chris J. Pickard, R. J. Needs, and R. Ahuja,
    Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen,
    Physical Review Letters 107 (2011) 117002 ( abstract )
  22. Mikhail Kibalchenko, Mike C. Payne, and Jonathan R. Yates,
    Magnetic Response of Single-Walled Carbon Nanotubes Induced by an External Magnetic Field,
    ACS Nano 5 (2011) 537–545 ( abstract )
  23. Linze Li et al.,
    Functionalized Graphene for High-Performance Two-Dimensional Spintronics Devices,
    ACS Nano 5 (2011) 2601–2610 ( abstract )
  24. Minjie Wang, Lingjie Du, Xinglong Wu, Shijie Xiong, and Paul K. Chu,
    Charged Diphenylalanine Nanotubes and Controlled Hierarchical Self-Assembly,
    ACS Nano 5 (2011) 4448–4454 ( abstract )
  25. Yong Zhou et al.,
    High-Yield Synthesis of Ultrathin and Uniform Bi2WO6 Square Nanoplates Benefitting from Photocatalytic Reduction of CO2 into Renewable Hydrocarbon Fuel under Visible Light,
    ACS Appl. Mater. Interfaces 3 (2011) 3594–3601 ( abstract )
  26. Duminda K. Samarakoon, Zhifan Chen, Chantel Nicolas, Xiao-Qian Wang,
    Structural and Electronic Properties of Fluorographene,
    Small 7 (2011) 965–969 ( abstract )
  27. Minjie Wang, Shijie Xiong, Xinglong Wu, Paul K. Chu,
    Effects of Water Molecules on Photoluminescence from Hierarchical Peptide Nanotubes and Water Probing Capability,
    Small 7 (2011) 2801–2807 ( abstract )
  28. Ziqian Wang et al.,
    Thermal Transport in Suspended and Supported Few-Layer Graphene,
    Nano Letters 11 (2011) 113–118 ( abstract )
  29. Duminda K. Samarakoon and Xiao-Qian Wang,
    Twist-boat conformation in graphene oxides,
    Nanoscale 3 (2011) 192–195 ( abstract )
  30. Guo-Liang Chai, Chen-Sheng Lin and Wen-Dan Cheng,
    First-principles study of ZnO cluster-decorated carbon nanotubes,
    Nanotechnology 22 (2011) 445705 ( abstract )
  31. M. H. N. Assadi, Y. B. Zhang, P. Photongkam, and S. Li,
    Intrinsic ambient ferromagnetism in ZnO:Co induced by Eu codoping,
    Journal of Applied Physics 109 (2011) 013909 ( abstract )
  32. B. Xiao, J. Feng, C. T. Zhou, Y. H. Jiang, and R. Zhou,
    Mechanical properties and chemical bonding characteristics of Cr7C3 type multicomponent carbides,
    Journal of Applied Physics 109 (2011) 023507 ( abstract )
  33. Luo Xiaoguang, Li Luyan, Wang Weihua, and Tian Yongjun,
    Superhard B2C2N2 compounds from first-principles calculations,
    Journal of Applied Physics 109 (2011) 023516 ( abstract )
  34. J. W. Chai et al.,
    Effects of nitrogen incorporation on the electronic structure of rutile-TiO2,
    Journal of Applied Physics 109 (2011) 023707 ( abstract )
  35. Z. J. Chen and D. B. Tian,
    First-principles calculations of electronic, optical, and thermodynamic properties of SrSi2,
    Journal of Applied Physics 109 (2011) 033506 ( abstract )
  36. Bao Liu et al.,
    Electronic structure of TiS2 and its electric transport properties under high pressure,
    Journal of Applied Physics 109 (2011) 053717 ( abstract )
  37. Guodong Liu et al.,
    Visible-light-driven photocatalysts: (La/Bi + N)-codoped NaNbO3 by first principles,
    Journal of Applied Physics 109 (2011) 063103 ( abstract )
  38. Hironori Yoshioka, Naoya Morioka, Jun Suda, and Tsunenobu Kimoto,
    Bandgap shift by quantum confinement effect in <100> Si-nanowires derived from threshold-voltage shift of fabricated metal-oxide-semiconductor field effect transistors and theoretical calculations,
    Journal of Applied Physics 109 (2011) 064312 ( abstract )
  39. V. K. Lazarov, P. J. Hasnip, Z. Cai, K. Yoshida, and K. S. Ziemer,
    Growth and interface phase stability of barium hexaferrite films on SiC(0001),
    Journal of Applied Physics 109 (2011) 07E520 ( abstract )
  40. L. L. Wang, J. S. Lian, and Q. Jiang,
    Effect of carbon concentration on shear modulus of (W1/2Al1/2)CZ,
    Journal of Applied Physics 109 (2011) 073519 ( abstract )
  41. Z. S. Lin,
    Influences of twist boundaries on optical effects: Ab initio studies of the deep ultraviolet nonlinear optical crystal KBe2BO3F2,
    Journal of Applied Physics 109 (2011) 073721 ( abstract )
  42. Lang Sun, Guangshe Li, Xiangfeng Guan, Liping Li, and Liming Wu,
    Magnetism of Zn0.75Cr0.25S with ordered doping configurations predicted by generalized gradient approximation plus Hubbard U,
    Journal of Applied Physics 109 (2011) 083925 ( abstract )
  43. L. Lin and J. Robertson,
    Atomic mechanism of electric dipole formed at high-K: SiO2 interface,
    Journal of Applied Physics 109 (2011) 094502 ( abstract )
  44. Y. G. Wang, Y. P. Zeng, B. H. Qu, and Q. L. Zhang,
    Enhancement of current carrying capacity of the strained ZnSe nanowire,
    Journal of Applied Physics 109 (2011) 104311 ( abstract )
  45. Xinyu Zhang et al.,
    Structural, elastic, and thermal properties of Laves phase ZrV2 under pressure,
    Journal of Applied Physics 109 (2011) 113523 ( abstract )
  46. G. Impellizzeri et al.,
    Fluorine effect on As diffusion in Ge,
    Journal of Applied Physics 109 (2011) 113527 ( abstract )
  47. Yanlu Li et al.,
    Computational insight into the effect of monovalent cations on the electronic, optical, and lattice dynamic properties of XInSe2 (X=Cu, Ag, Li),
    Journal of Applied Physics 109 (2011) 113535 ( abstract )
  48. Lifang Xu et al.,
    Prediction of a superconductive superhard material: Diamond-like BC7,
    Journal of Applied Physics 110 (2011) 013501 ( abstract )
  49. Mingjun Pang, Yongzhong Zhan, Haizhou Wang, Wenping Jiang, and Yong Du,
    Ab initio investigation of structural, electronic, mechanical, and thermodynamic properties of AlSc2 intermetallic compound under pressure,
    Journal of Applied Physics 110 (2011) 033533 ( abstract )
  50. T. Han, F. Y. Meng, S. Zhang, X. M. Cheng, and J. I. Oh,
    Band gap and electronic properties of wurtzite-structure ZnO co-doped with IIA and IIIA,
    Journal of Applied Physics 110 (2011) 063724 ( abstract )
  51. N. Li et al.,
    Effect of carbon/hydrogen species incorporation on electronic structure of anatase-TiO2,
    Journal of Applied Physics 110 (2011) 073513 ( abstract )
  52. C. Jin, W. B. Mi, P. Li, and H. L. Bai,
    Experimental and first-principles study on the magnetic and transport properties of Ti-doped Fe3O4 epitaxial films,
    Journal of Applied Physics 110 (2011) 083905 ( abstract )
  53. A. Chroneos, C. A. Londos, and E. N. Sgourou,
    Effect of tin doping on oxygen- and carbon-related defects in Czochralski silicon,
    Journal of Applied Physics 110 (2011) 093507 ( abstract )
  54. Xiao-Wei Sun, Qi-Feng Chen, Xiang-Rong Chen, Ling-Cang Cai, and Fu-Qian Jing,
    First-principles investigations of elastic stability and electronic structure of cubic platinum carbide under pressure,
    Journal of Applied Physics 110 (2011) 103507 ( abstract )
  55. H. L. Liu, C. R. Huang, G. F. Luo, and W. N. Mei,
    Optical properties of antiferroelectric Cs2Nb4O11: Absorption spectra and first-principles calculations,
    Journal of Applied Physics 110 (2011) 103515 ( abstract )
  56. Shinta Watanabe, Takanori Nagasaki, and Kazuyoshi Ogasawara,
    Relativistic many-electron calculations of Cr3+ L2,3-edge x ray absorption near-edge structures for Cr3+:α-Al2O3 and α-Cr2O3 and magnetic circular dichroism of Cr3+ L2,3-edge x ray absorption near-edge structures for Cr3+:α-Al2O3,
    Journal of Applied Physics 110 (2011) 123524 ( abstract )
  57. A. Borgschulte et al.,
    Experimental evidence of librational vibrations determining the stability of calcium borohydride,
    Physical Review B 83 (2011) 024102 ( abstract )
  58. Itai Panas,
    Particle-hole symmetry breaking in the pseudogap state of Pb0.55Bi1.5Sr1.6La0.4CuO6+δ: A quantum chemical perspective,
    Physical Review B 83 (2011) 024508 ( abstract )
  59. Payam Kaghazchi and Timo Jacob,
    Structure of rhenium surfaces in an oxygen environment,
    Physical Review B 83 (2011) 035417 ( abstract )
  60. Kideok D. Kwon et al.,
    Magnetic ordering in tetragonal FeS: Evidence for strong itinerant spin fluctuations,
    Physical Review B 83 (2011) 064402 ( abstract )
  61. J. Robertson and S. J. Clark,
    Limits to doping in oxides,
    Physical Review B 83 (2011) 075205 ( abstract )
  62. Raquel Lizarraga, Erik Holmstrom, Stephen C. Parker, and Corinne Arrouvel,
    Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations,
    Physical Review B 83 (2011) 094201 ( abstract )
  63. D. S. D. Gunn and Stephen J. Jenkins ,
    Adsorbate modification of the structural, electronic, and magnetic properties of ferromagnetic fcc {110} surfaces,
    Physical Review B 83 (2011) 115403 ( abstract )
  64. R. Westerstrom et al.,
    Oxidation and reduction of Pd(100) and aerosol-deposited Pd nanoparticles,
    Physical Review B 83 (2011) 115440 ( abstract )
  65. Xiang-Rong Chen, Zhao-Yi Zeng, Zhong-Li Liu, Ling-Cang Cai, and Fu-Qian Jing,
    Elastic anisotropy of ε-Fe under conditions at the Earth's inner core,
    Physical Review B 83 (2011) 132102 ( abstract )
  66. Maciej Krzystyniak and Felix Fernandez-Alonso,
    Ab initio nuclear momentum distributions in lithium hydride: Assessing nonadiabatic effects,
    Physical Review B 83 (2011) 134305 ( abstract )
  67. N. Yedukondalu et al.,
    Electronic structure, optical properties, and bonding in alkaline-earth halofluoride scintillators: BaClF, BaBrF, and BaIF,
    Physical Review B 83 (2011) 165117 ( abstract )
  68. Philippe C. Aeberhard, Keith Refson, Peter P. Edwards, and William I. F. David,
    High-pressure crystal structure prediction of calcium borohydride using density functional theory,
    Physical Review B 83 (2011) 174102 ( abstract )
  69. P. L. de Andres, A. Guijarro, J. A. Verges,
    Crystal structure and electronic states of tripotassium picene,
    Physical Review B 83 (2011) 245113 ( abstract )
  70. K. Takemura and H. Fujihisa,
    Na-Au intermetallic compounds formed under high pressure at room temperature,
    Physical Review B 83 (2011) 014117 ( abstract )
  71. Jing Feng et al.,
    Calculation of the thermal conductivity of L2SrAl2O7 (L= La, Nd, Sm, Eu, Gd, Dy),
    Physical Review B 84 (2011) 024302 ( abstract )
  72. Roland Gillen and John Robertson,
    Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO2 by screened exchange,
    Physical Review B 84 (2011) 035125 ( abstract )
  73. Fabiano Corsetti and Arash A. Mostofi,
    System-size convergence of point defect properties: The case of the silicon vacancy,
    Physical Review B 84 (2011) 035209 ( abstract )
  74. Henrik Gronbeck and Vladimir P. Zhdanov,
    Effect of lattice strain on hydrogen diffusion in Pd: A density functional theory study,
    Physical Review B 84 (2011) 052301 ( abstract )
  75. V. G. Hadjiev, Bing Lv, and C. W. Chu,
    Electronic band structure of SrCu4As2 and KCu4As2: Metals with diversely doped CuAs layers,
    Physical Review B 84 (2011) 073105 ( abstract )
  76. Jinlei Yao et al.,
    Thermoelectric properties of p-type CuInSe2 chalcopyrites enhanced by introduction of manganese,
    Physical Review B 84 (2011) 075203 ( abstract )
  77. R. Michael Sheetz et al.,
    Visible-light absorption and large band-gap bowing of GaN1-xSbx from first principles,
    Physical Review B 84 (2011) 075304 ( abstract )
  78. M. K. Bradley, D. P. Woodruff, and J. Robinson,
    Surface stress changes in the Ir(001)/H system: Density functional theory study,
    Physical Review B 84 (2011) 075438 ( abstract )
  79. Joydeep Pal, Geoffrey Tse, Vesel Haxha, Max A. Migliorato, Stanko Tomic,
    Second-order piezoelectricity in wurtzite III-N semiconductors,
    Physical Review B 84 (2011) 085211 ( abstract )
  80. A. Castedo, J. Sanchez, J. Fullea, M. C. Andrade, and P. L. de Andres,
    Ab initio study of the cubic-to-hexagonal phase transition promoted by interstitial hydrogen in iron,
    Physical Review B 84 (2011) 094101 ( abstract )
  81. Yongqing Cai, Chun Zhang, and Yuan Ping Feng,
    Dielectric properties and lattice dynamics of a-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddeleyite-type TiO2,
    Physical Review B 84 (2011) 094107 ( abstract )
  82. M. Krbal et al.,
    Local atomic order of crystalline Ge8Sb2Te11 across the ferroelectric to paraelectric transition: The role of vacancies and static disorder,
    Physical Review B 84 (2011) 104106 ( abstract )
  83. J. Knudsen et al.,
    Carbonate formation on p(4x4)-O/Ag(111),
    Physical Review B 84 (2011) 115430 ( abstract )
  84. Ashkan Salamat et al.,
    Dense close-packed phase of tin above 157 GPa observed experimentally via angle-dispersive x-ray diffraction,
    Physical Review B 84 (2011) 140104 ( abstract )
  85. P. L. de Andres, A. Guijarro, and J. A. Verges,
    Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene,
    Physical Review B 84 (2011) 144501 ( abstract )
  86. Laura E. Ratcliff, Nicholas D. M. Hine, and Peter D. Haynes,
    Calculating optical absorption spectra for large systems using linear-scaling density functional theory,
    Physical Review B 84 (2011) 165131 ( abstract )
  87. Johan M. Carlsson, Luca M. Ghiringhelli, and Annalisa Fasolino,
    Theory and hierarchical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene,
    Physical Review B 84 (2011) 165423 ( abstract )
  88. Hiroki Taniguchi et al.,
    Mechanism for suppression of ferroelectricity in Cd1-xCaxTiO3,
    Physical Review B 84 (2011) 174106 ( abstract )
  89. Gihan L. Weerasinghe, R. J. Needs, Chris J. Pickard,
    Computational searches for iron carbide in the Earth's inner core,
    Physical Review B 84 (2011) 174110 ( abstract )
  90. Wu-Jun Shi and Shi-Jie Xiong,
    Ab initio study on band-gap narrowing in SrTiO3 with Nb-C-Nb codoping,
    Physical Review B 84 (2011) 205210 ( abstract )
  91. Andrew J. Morris, C. P. Grey, R. J. Needs, and Chris J. Pickard,
    Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction,
    Physical Review B 84 (2011) 224106 ( abstract )
  92. E. M. Benecha and E. B. Lombardi,
    Cr in diamond: A first-principles study,
    Physical Review B 84 (2011) 235201 ( abstract )
  93. Feng Peng, Dong Chen, Hongzhi Fu, Xiangdong Yang,
    Elastic and thermal properties of osmium under pressure,
    Philosophical Magazine Letters 91 (2011) 45–55 ( abstract )
  94. Luke A. O'Dell, Robert W. Schurko, Kristopher J. Harris, Jochen Autschbach, and Christopher I. Ratcliffe,
    Interaction Tensors and Local Dynamics in Common Structural Motifs of Nitrogen: A Solid-State 14N NMR and DFT Study,
    Journal of the American Chemical Society 133 (2011) 527–546 ( abstract )
  95. Chuan-Fu Sun, Chun-Li Hu, Xiang Xu, Bing-Ping Yang, and Jiang-Gao Mao,
    Explorations of New Second-Order Nonlinear Optical Materials in the Potassium Vanadyl Iodate System,
    Journal of the American Chemical Society 133 (2011) 5561–5572 ( abstract )
  96. Jakub S. Jirkovsky, Michael Busch, Elisabet Ahlberg, Itai Panas and Petr Krtil,
    Switching on the Electrocatalytic Ethene Epoxidation on Nanocrystalline RuO2,
    Journal of the American Chemical Society 133 (2011) 5882–5892 ( abstract )
  97. Shuxin Ouyang and Jinhua Ye,
    β-AgAl1-xGaxO2 Solid-Solution Photocatalysts: Continuous Modulation of Electronic Structure toward High-Performance Visible-Light Photoactivity,
    Journal of the American Chemical Society 133 (2011) 7757–7763 ( abstract )
  98. Peter M. Ryan, Lucile C. Teague, David E. Meehan, and John J. Boland,
    Stereoselective Cycloaddition of 1,3-Cyclohexadiene on Si(100): A Simple Algorithm for Product Identification Based on Secondary Orbital Interactions,
    Journal of the American Chemical Society 133 (2011) 14287–14292 ( abstract )
  99. Frederic Blanc, Derek S. Middlemiss, Zhehong Gan, and Clare P. Grey,
    Defects in Doped LaGaO3 Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics,
    Journal of the American Chemical Society 133 (2011) 17662–17672 ( abstract )
  100. Amy L. Webber et al.,
    Identifying Guanosine Self Assembly at Natural Isotopic Abundance by High-Resolution 1H and 13C Solid-State NMR Spectroscopy,
    Journal of the American Chemical Society 133 (2011) 19777–19795 ( abstract )
  101. M. A. Moreno, O. Galvez, B. Mate, V. J. Herrero, and R. Escribano,
    Formate Ion: Structure and Spectroscopic Properties,
    J. Phys. Chem. A 115 (2011) 70–75 ( abstract )
  102. M. A. Moreno, O. Galvez, B. Mate, V. J. Herrero, and R. Escribano,
    Formate Ion: Structure and Spectroscopic Properties,
    J. Phys. Chem. A 115 (2011) 70–75 ( abstract )
  103. Dong-Bo Cao, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,
    Mechanism of γ-Al2O3 Support in CO2 Reforming of CH4 - A Density Functional Theory Study,
    J. Phys. Chem. A 115 (2011) 225–233 ( abstract )
  104. A. Giannasi et al.,
    Temperature Behavior of the AlH3 Polymorph by in Situ Investigation Using High Resolution Raman Scattering,
    J. Phys. Chem. A 115 (2011) 691–699 ( abstract )
  105. Luke A. O'Dell and Christopher I. Ratcliffe,
    Crystal Structure Based Design of Signal Enhancement Schemes for Solid-State NMR of Insensitive Half-Integer Quadrupolar Nuclei
    J. Phys. Chem. A 115 (2011) 747–752 ( abstract )
  106. Dawn L. Geatches, H. Christopher Greenwell, and Stewart J. Clark,
    Ab Initio Transition State Searching in Complex Systems: Fatty Acid Decarboxylation in Minerals,
    J. Phys. Chem. A 115 (2011) 2658–2667 ( abstract )
  107. P. Vajeeston, P. Ravindran, and H. Fjellvag,
    Phonon, IR, and Raman Spectra, NMR Parameters, and Elastic Constant Calculations for AlH3 Polymorphs,
    J. Phys. Chem. A 115 (2011) 10708–10719 ( abstract )
  108. Fang Wang, Hongchen Du, Jianying Zhang, and Xuedong Gong,
    Computational Studies on the Crystal Structure, Thermodynamic Properties, Detonation Performance, and Pyrolysis Mechanism of 2,4,6,8-Tetranitro-1,3,5,7-tetraazacubane as a Novel High Energy Density Material,
    J. Phys. Chem. A 115 (2011) 11788–11795 ( abstract )
  109. Abil E. Aliev et al.,
    High-Resolution Solid-State 2H NMR Spectroscopy of Polymorphs of Glycine,
    J. Phys. Chem. A 115 (2011) 12201–12211 ( abstract )
  110. Kai Wang et al.,
    Structural Properties and Halogen Bonds of Cyanuric Chloride under High Pressure,
    J. Phys. Chem. B 115 (2011) 4639–4644 ( abstract )
  111. Y. Y. Cui, J. H. Li, Y. Dai, and B. X. Liu,
    Prediction of Favored and Optimized Compositions for Cu-Zr-Ni Metallic Glasses by Interatomic Potential,
    J. Phys. Chem. B 115 (2011) 4703–4708 ( abstract )
  112. Eduardo Cuervo Reyes, Elizabeth D. Stalder, Christian Mensing, Serhiy Budnyk, and Reinhard Nesper,
    Unexpected Magnetism in Alkaline Earth Monosilicides,
    J. Phys. Chem. C 115 (2011) 1090–1095 ( abstract )
  113. Iker del Rosal, Lionel Truflandier, Romuald Poteau, and Iann C. Gerber,
    A Density Functional Theory Study of Spectroscopic and Thermodynamic Properties of Surfacic Hydrides on Ru (0001) Model Surface: The Influence of the Coordination Modes and the Coverage,
    J. Phys. Chem. C 115 (2011) 2169–2178 ( abstract )
  114. Honggang Sun, Xian Zhao, Liang Zhang, and Weiliu Fan,
    Origin of the Enhanced Visible Photocatalytic Activity in (N, C)-Codoped ZnS Studied from Density Functional Theory,
    J. Phys. Chem. C 115 (2011) 2218–2227 ( abstract )
  115. Shuhui Lv, Xiaojuan Liu, Hongping Li, Deming Han, and Jian Meng,
    Covalent State and the Electronic and Transport Properties of CaCu3Ni4O12: A First-Principles Study,
    J. Phys. Chem. C 115 (2011) 2366–2370 ( abstract )
  116. Guoliang Chai et al.,
    Density Functional Theory Simulations of Structures and Properties for Ag-Doped ZnO Nanotubes,
    J. Phys. Chem. C 115 (2011) 2907–2913 ( abstract )
  117. Xinguo Ma et al.,
    Origin of Photocatalytic Activation of Silver Orthophosphate from First-Principles,
    J. Phys. Chem. C 115 (2011) 4680–4687 ( abstract )
  118. Yongmao Cai et al.,
    First-Principles Calculations on the LiMSO4F/MSO4F (M = Fe, Co, and Ni) Systems,
    J. Phys. Chem. C 115 (2011) 7032–7037 ( abstract )
  119. Jun Li, Aleksandar Staykov, Tatsumi Ishihara, and Kazunari Yoshizawa,
    Theoretical Study of the Decomposition and Hydrogenation of H2O2 on Pd and Au@Pd Surfaces: Understanding toward High Selectivity of H2O2 Synthesis,
    J. Phys. Chem. C 115 (2011) 7392–7398 ( abstract )
  120. Yi Wang, Tingjun Hou, Sheng Tian, Shuit-Tong Lee, and Youyong Li,
    Influence of Doping Effect on Zinc Oxide by First-Principles Studies,
    J. Phys. Chem. C 115 (2011) 7706–7716 ( abstract )
  121. Mikhail Kibalchenko, Jonathan R. Yates, Carlo Massobrio, and Alfredo Pasquarello,
    Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts,
    J. Phys. Chem. C 115 (2011) 7755–7759 ( abstract )
  122. John M. Griffin et al.,
    77Se Solid-State NMR of Inorganic and Organoselenium Systems: A Combined Experimental and Computational Study,
    J. Phys. Chem. C 115 (2011) 10859–10872 ( abstract )
  123. F. Alvarez-Ramirez, J. A. Toledo-Antonio, C. Angeles-Chavez, J. H. Guerrero-Abreo, and E. Lopez-Salinas,
    Complete Structural Characterization of Ni3Si2O5(OH)4 Nanotubes: Theoretical and Experimental Comparison,
    J. Phys. Chem. C 115 (2011) 11442–11446 ( abstract )
  124. Takayuki Semoto, Yuta Tsuji, and Kazunari Yoshizawa,
    Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin,
    J. Phys. Chem. C 115 (2011) 11701–11708 ( abstract )
  125. Upendra A. Joshi, Andriy M. Palasyuk, and Paul A. Maggard,
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    Electronic Structure and Optical Properties of Ca(NH2BH3)2 Studied from GW Calculations,
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    Mode-Specific Chemisorption of CH4 on Pt{110}-(1x2) Explored by First-Principles Molecular Dynamics,
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    Atomistic Simulation of the Structural, Thermodynamic, and Elastic Properties of Li2TiO3,
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    Germanium Adsorption and Initial Growth on SrTiO3 (001) Surface: A First-Principles Investigation,
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    Visible-Light Induced High-Yielding Benzyl Alcohol-to-Benzaldehyde Transformation over Mesoporous Crystalline TiO2: A Self-Adjustable Photo-oxidation System with Controllable Hole-Generation,
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    Theoretical Revisit of the Direct Synthesis of H2O2 on Pd and Au@Pd Surfaces: A Comprehensive Mechanistic Study,
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    Structural, electronic, and optical properties of crystalline iodoform under high pressure: A first-principles study,
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    Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations,
    The Journal of Chemical Physics 134 (2011) 044710 ( abstract )
  144. Stewart F. Parker, Keith Refson, Robert I. Bewley, and Geoffrey Dent,
    Assignment of the vibrational spectra of lithium hydroxide monohydrate, LiOH·H2O,
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    Simulated pressure response of crystalline indole,
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  149. Matteo Maestri and Karsten Reuter,
    Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement,
    Angewandte Chemie International Edition 50 (2011) 1194–1197 ( abstract )
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    NaSr3Be3B3O9F4: A Promising Deep-Ultraviolet Nonlinear Optical Material Resulting from the Cooperative Alignment of the [Be3B3O12F]10- Anionic Group,
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    Oxygen Defects and Novel Transport Mechanisms in Apatite Ionic Conductors: Combined 17O NMR and Modeling Studies,
    Angewandte Chemie International Edition 50 (2011) 9328–9333 ( abstract )
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    The Effect of High Pressure on MOF-5: Guest-Induced Modification of Pore Size and Content at High Pressure,
    Angewandte Chemie International Edition 50 (2011) 11138–11141 ( abstract )
  153. Thorsten Goebel, Yurii Prots, Alim Ormeci, Oliver Pecher, Frank Haarmann,
    Synthesis, Crystal Structure and Chemical Bonding of the Zintl Phase Rb7NaSi8,
    Zeitschrift fur anorganische und allgemeine Chemie 637 (2011) 1982–1991 ( abstract )
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    Zeitschrift fur Naturforschung A 66a (2011) 656–660 ( abstract )
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    Probing the binding and spatial arrangement of molecular hydrogen in porous hosts via neutron Compton scattering,
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  156. Zhi Yang and Shi-Jie Xiong,
    Adsorption of Ag and Au atoms on wurtzite ZnO (0001) surface,
    Surface Science 605 (2011) 40–45 ( abstract )
  157. Jyh Shing Lin, Shao-Yu Lu, Wen-Chi Chou,
    DFT study of self-coupling reaction of CF2(ads) coadsorbed on Cu(111) surface for forming CF2=CF2(g),
    Surface Science 605 (2011) 131–137 ( abstract )
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    Surface Science 605 (2011) 450–455 ( abstract )
  160. C. Rohmann, J.B. Metson and H. Idriss,
    DFT study of carbon monoxide adsorption on α-Al2O3(0001),
    Surface Science 605 (2011) 1694–1703 ( abstract )
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    Ab initio random structure searching,
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  162. Y B Zhang, M H N Assadi and S Li,
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    A high pressure Ca-VI phase between 158 and 180 GPa: stability, electronic structure and superconductivity,
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  164. Xianfeng Hao, Yuanhui Xu and Faming Gao,
    Electronic and elastic properties of new semiconducting oP12-type RuB2 and OsB2,
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  165. S H Shah and P D Bristowe,
    Ab initio energetics of lanthanum substitution in ferroelectric bismuth titanate,
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  166. Yanlu Li et al.,
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  167. Na Qin, Shi-Yu Liu, Zhen Li, Hui Zhao and Sanwu Wang,
    First-principles studies for the stability of a graphene-like boron layer on CrB2(0001) and MoB2(0001),
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    Electronic structures and optical properties of Ca5(BO3)3F: a systematical first-principles study,
    Journal of Physics: Condensed Matter 23 (2011) 395501 ( abstract )
  172. Chunqiang Zhuang, Xiaoqing Li, Jijun Zhao, H Abu Samra and Xin Jiang,
    Fluctuations of tensile strength and hardness of c-BC2N crystals induced by difference in atomic configuration,
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  173. A P Litvinchuk, Zh Bunzarov and M N Iliev,
    Electronic structure, optical properties and lattice dynamics of MgSO3.6H2O,
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    A fast, stable method for density functional simulations of nanostructures,
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    Photocatalytic activity of La-N-codoped NaTaO3 for H2 evolution from water under visible-light irradiation,
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    Comparison Study on the Electronic Structure of Smallest (2, 2) Carbon Nanotube by Ultra-Soft Pseudo-Potential and All-Electron Methods,
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    51V NMR parameters of VOCl3: static and dynamic density functional study from the gas phase to the bulk,
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  191. Zongyan Zhao, Zhaosheng Li and Zhigang Zou,
    Electronic structure and optical properties of monoclinic clinobisvanite BiVO4,
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  192. Karen E. Johnston, John M. Griffin, Richard I. Walton, Daniel M. Dawson, Philip Lightfoot and Sharon E. Ashbrook,
    93Nb NMR and DFT investigation of the polymorphs of NaNbO3,
    Physical Chemistry Chemical Physics 13 (2011) 7565–7576 ( abstract )
  193. Stewart F. Parker et al.,
    Complete assignment of the vibrational modes of C60 by inelastic neutron scattering spectroscopy and periodic-DFT,
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  194. M. K. Bradley, D.A. Duncan, J. Robinson and D. P. Woodruff,
    The structure of furan reaction products on Pd(111),
    Physical Chemistry Chemical Physics 13 (2011) 7975–7984 ( abstract )
  195. Neng Li, Kailun Yao, Guoying Gao, Zhaoyu Sun and Liang Li,
    Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations,
    Physical Chemistry Chemical Physics 13 (2011) 9418–9424 ( abstract )
  196. Li-Ming Yang, Ponniah Vajeeston, Ponniah Ravindran, Helmer Fjellvag and Mats Tilset,
    Revisiting isoreticular MOFs of alkaline earth metals: a comprehensive study on phase stability, electronic structure, chemical bonding, and optical properties of A-IRMOF-1 (A = Be, Mg, Ca, Sr, Ba),
    Physical Chemistry Chemical Physics 13 (2011) 10191–10203 ( abstract )
  197. Alan Wong et al.,
    Ultra-high resolution 17O solid-state NMR spectroscopy of biomolecules: A comprehensive spectral analysis of monosodium L-glutamate monohydrate ,
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  198. Kate R. Ryan et al.,
    A combined experimental inelastic neutron scattering, Raman and ab initio lattice dynamics study of α-lithium amidoborane,
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  199. Belen Mate, Yamilet Rodriguez-Lazcano, Oscar Galvez, Isabel Tanarro and Rafael Escribano,
    An infrared study of solid glycine in environments of astrophysical relevance,
    Physical Chemistry Chemical Physics 13 (2011) 12268–12276 ( abstract )
  200. Bin Wen, Jijun Zhao, Roderick Melnik and Yongjun Tian,
    Body-centered tetragonal B2N2: a novel sp3 bonding boron nitride polymorph,
    Physical Chemistry Chemical Physics 13 (2011) 14565–14570 ( abstract )
  201. M. Busch, E. Ahlberg and I. Panas,
    Hydroxide oxidation and peroxide formation at embedded binuclear transition metal sites; TM = Cr, Mn, Fe, Co,
    Physical Chemistry Chemical Physics 13 (2011) 15062–15068 ( abstract )
  202. Toshitaka Kubo, Hideo Orita and Hisakazu Nozoye,
    Atomic structures of the defective SrTiO3 (001) surface,
    Physical Chemistry Chemical Physics 13 (2011) 16516–16519 ( abstract )
  203. Andre Sutrisno, Li Liu, Jun Xu and Yining Huang,
    Natural abundance solid-state 67Zn NMR characterization of microporous zinc phosphites and zinc phosphates at ultrahigh magnetic field,
    Physical Chemistry Chemical Physics 13 (2011) 16606–16617 ( abstract )
  204. Xenia Filip, Gheorghe Borodi and Claudiu Filip,
    Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling,
    Physical Chemistry Chemical Physics 13 (2011) 17978–17986 ( abstract )
  205. Aymeric Sadoc et al.,
    NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations,
    Physical Chemistry Chemical Physics 13 (2011) 18539–18550 ( abstract )
  206. Jerome Cuny et al.,
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    Physical Chemistry Chemical Physics 13 (2011) 19471–19479 ( abstract )
  207. Bing-Ping Yang, Chuan-Fu Sun, Chun-Li Hu and Jiang-Gao Mao,
    A series of new alkali metal indium iodates with isolated or extended anions,
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  208. B. Winkler et al.,
    Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements,
    Dalton Transactions 40 (2011) 1737–1742 ( abstract )
  209. Qian-Hua Gu, Chun-Li Hu, Jian-Han Zhang and Jiang-Gao Mao,
    A series of new phases in the alkali metal-NbV/TaV-SeIV/TeIV-O systems,
    Dalton Transactions 40 (2011) 2562–2569 ( abstract )
  210. Gao-Juan Cao, Jian Lin, Wei-Hui Fang, Shou-Tian Zheng and Guo-Yu Yang,
    Open-framework aluminoborates co-templated by two types of primary amines,
    Dalton Transactions 40 (2011) 2940–2946 ( abstract )
  211. Dajiang Mei et al.,
    BaAl4Se7: a new infrared nonlinear optical material with a large band gap,
    Dalton Transactions 40 (2011) 3610–3615 ( abstract )
  212. Lei Geng et al.,
    Syntheses, crystal structures and characterizations of two new quaternary thioborates: PbMBS4 (M = Sb, Bi),
    Dalton Transactions 40 (2011) 4474–4479 ( abstract )
  213. Philippe F. Weck, Eunja Kim and Kenneth R. Czerwinski,
    Interplay between structure, stoichiometry and properties of technetium nitrides,
    Dalton Transactions 40 (2011) 6738–6744 ( abstract )
  214. Ye-Yu Li et al.,
    A series of novel rare-earth bismuth tungstate compounds LnBiW2O9 (Ln = Ce, Sm, Eu, Er): Synthesis, crystal structure, optical and electronic properties,
    Dalton Transactions 40 (2011) 7357–7364 ( abstract )
  215. Kai Guo et al.,
    Chemical bonding and properties of layered quaternary antimonide oxide REOZnSb (RE = La, Ce, Pr, Nd),
    Dalton Transactions 40 (2011) 10007–10013 ( abstract )
  216. Shaoying Wang et al.,
    A new photocatalyst: Bi2TiO4F2 nanoflakes synthesized by a hydrothermal method,
    Dalton Transactions 40 (2011) 12670–12675 ( abstract )
  217. Hiroshi Fujihisa et al.,
    Crystal structure of anhydrous 5-aminotetrazole and its high-pressure behavior,
    CrystEngComm 13 (2011) 99–102 ( abstract )
  218. Hao Wei, Zichao Ye, Meng Li, Yanjie Su, Zhi Yang and Yafei Zhang,
    Tunable band gap Cu2ZnSnS4xSe4(1-x) nanocrystals: experimental and first-principles calculations,
    CrystEngComm 13 (2011) 2222–2226 ( abstract )
  219. Hou Min et al.,
    High temperature Raman spectroscopic study of the micro-structure of a caesium triborate crystal and its liquid,
    CrystEngComm 13 (2011) 3030–3034 ( abstract )
  220. Lynne H. Thomas et al.,
    Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine,
    CrystEngComm 13 (2011) 3349–3354 ( abstract )
  221. Jun Liu et al.,
    Self-assembly of [10-10] grown ZnO nanowhiskers with exposed reactive (0001) facets on hollow spheres and their enhanced gas sensitivity,
    CrystEngComm 13 (2011) 3425–3431 ( abstract )
  222. Jian-Ping Zou et al.,
    Synthesis, crystal and band structures, and optical properties of a novel quaternary mercury and cadmium chalcogenidehalide: (Hg2Cd2S2Br)Br,
    CrystEngComm 13 (2011) 3862–3867 ( abstract )
  223. Nicholas P. Funnell, William G. Marshall and Simon Parsons,
    Alanine at 13.6 GPa and its pressure-induced amorphisation at 15 GPa,
    CrystEngComm 13 (2011) 5841–5848 ( abstract )
  224. Zhen-Lan Fang, Jian-Gang He, Rong-Min Yu, Xiao-Yuan Wu and Can-Zhong Lu,
    One novel complex obtained through copper-mediated conversion of 2,5-bis(3-pyridyl)-1,3,4-oxadiazole: structure, in situ formation of ligand, and luminescence properties,
    CrystEngComm 13 (2011) 6243–6250 ( abstract )
  225. Hao-Hong Li et al.,
    Structure and property variations of lead iodide-organic coordination polymers tuned by substituted groups on phenanthroline,
    CrystEngComm 13 (2011) 6766–6773 ( abstract )
  226. Jian-Han Zhang, Chun-Li Hu, Xiang Xu, Fang Kong, and Jiang-Gao Mao,
    New Second-Order NLO Materials Based on Polymeric Borate Clusters and GeO4 Tetrahedra: A Combined Experimental and Theoretical Study,
    Inorganic Chemistry 50 (2011) 1973–1982 ( abstract )
  227. Lei Geng et al.,
    Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba2MFeS5 (M = Sb, Bi),
    Inorganic Chemistry 50 (2011) 2378–2384 ( abstract )
  228. Charlotte Martineau et al.,
    Structure Resolution of Ba5Al3F19 and Investigation of Fluorine Ion Dynamics by Synchrotron Powder Diffraction, Variable-Temperature Solid-State NMR, and Quantum Computations,
    Inorganic Chemistry 50 (2011) 2644–2653 ( abstract )
  229. Jian-Han Zhang, Fang Kong, and Jiang-Gao Mao,
    Ba3[Ge2B7O16(OH)2](OH)(H2O) and Ba3Ge2B6O16: Novel Alkaline-Earth Borogermanates Based on Two Types of Polymeric Borate Units and GeO4 Tetrahedra,
    Inorganic Chemistry 50 (2011) 3037–3043 ( abstract )
  230. Lei Geng et al.,
    Syntheses and Characterization of New Mid-Infrared Transparency Compounds: Centric Ba2BiGaS5 and Acentric Ba2BiInS5,
    Inorganic Chemistry 50 (2011) 5679–5686 ( abstract )
  231. Ji-Wei Liu, Peng Wang, and Ling Chen,
    Contribution of Disulfide S22- Anions to the Crystal and Electronic Structures in Ternary Sulfides, Ba12In4S19, Ba4M2S8 (M = Ga, In),
    Inorganic Chemistry 50 (2011) 5706–5713 ( abstract )
  232. Toyoto Sato, A. J. (Timmy) Ramirez-Cuesta, Kazutaka Ikeda, Shin-ichi Orimo, and Kazuyoshi Yamada,
    Vibrational Properties of CaAlH5 and α-AlH3 with Different AlH6 Networks Studied by Inelastic Neutron Scattering,
    Inorganic Chemistry 50 (2011) 8007–8011 ( abstract )
  233. Charlotte Mellier et al.,
    Characterization and Properties of Novel Gallium-Doped Calcium Phosphate Ceramics,
    Inorganic Chemistry 50 (2011) 8252–8260 ( abstract )
  234. John P. S. Mowat et al.,
    Structural Chemistry, Monoclinic-to-Orthorhombic Phase Transition, and CO2 Adsorption Behavior of the Small Pore Scandium Terephthalate, Sc2(O2CC6H4CO2)3, and Its Nitro- And Amino-Functionalized Derivatives,
    Inorganic Chemistry 50 (2011) 10844–10858 ( abstract )
  235. Zhen-Lan Fang et al.,
    PH-Controlled Construction of Cu(I) Coordination Polymers: In Situ Transformation of Ligand, Network Topologies, and Luminescence and UV-vis-NIR Absorption Properties,
    Inorganic Chemistry 50 (2011) 11403–11411 ( abstract )
  236. Huaiyong Li et al.,
    Crystal Structure, Electronic Structure, and Optical and Photoluminescence Properties of Eu(III) Ion-Doped Lu6Mo(W)O12,
    Inorganic Chemistry 50 (2011) 12522–12530 ( abstract )
  237. Zhenbo Cao et al.,
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    Inorganic Chemistry 50 (2011) 12818–12822 ( abstract )
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    Inorganic Chemistry Communications 14 (2011) 1957–1961 ( abstract )
  239. Sylvian Cadars et al.,
    Identification and Quantification of Defects in the Cation Ordering in Mg/Al Layered Double Hydroxides,
    Chemistry of Materials 23 (2011) 2821–2831 ( abstract )
  240. Hongwei Huang et al.,
    Molecular Engineering Design to Resolve the Layering Habit and Polymorphism Problems in Deep UV NLO Crystals: New Structures in MM'Be2B2O6F (M-Na, M'-Ca; M- K, M'-Ca, Sr),
    Chemistry of Materials 23 (2011) 5457–5463 ( abstract )
  241. Weimei Shi, Qifeng Chen, Yao Xu, Dong Wu, Chunfang Huo,
    A first-principles calculation on the electronic properties of Si/N-codoped TiO2,
    Applied Surface Science 257 (2011) 3000–3006 ( abstract )
  242. Jiancai Liu et al.,
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    Applied Surface Science 257 (2011) 4004–4009 ( abstract )
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    Density functional theory study of the chemisorption of CO on Ir/MgO(1 0 0),
    Applied Surface Science 257 (2011) 6986–6990 ( abstract )
  245. Hongyan Liu, Riguang Zhang, Ruixia Yan, Baojun Wang, Kechang Xie,
    CH4 dissociation on NiCo (1 1 1) surface: A first-principles study,
    Applied Surface Science 257 (2011) 8955–8964 ( abstract )
  246. Hongyan Liu et al.,
    A first-principles study of C + O reaction on NiCo(1 1 1) surface,
    Applied Surface Science 257 (2011) 9455–9460 ( abstract )
  247. Min Li, Jun-ying Zhang, Yue Zhang, Guo-feng Zhang, Tian-min Wang,
    Density functional theory calculations of surface properties and H2 adsorption on the Cu2O (1 1 1) surface,
    Applied Surface Science 257 (2011) 10710–10714 ( abstract )
  248. Hui Li et al.,
    First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (TM = Ti, Zr and Hf),
    Solid State Communications 151 (2011) 61–66 ( abstract )
  249. Yufei Tu and Yuanxu Wang,
    First-principles study of the elastic properties of OsxW1-xB2 and RexW1-xB2 alloys,
    Solid State Communications 151 (2011) 238–241 ( abstract )
  250. Hui Li et al.,
    Structural, elastic and electronic properties of transition metal carbides TMC (TM=Ti, Zr, Hf and Ta) from first-principles calculations,
    Solid State Communications 151 (2011) 602–606 ( abstract )
  251. Yifei Chen, Qinggong Song, Huiyu Yan, Xiong Yang, Tong Wei,
    Electronic structure and magnetic properties of the N monodoping and (Li, N)-codoped ZnO,
    Solid State Communications 151 (2011) 619–623 ( abstract )
  252. Sezgin Aydin, Aynur Tatar,
    The structural, elastic and thermodynamic properties of thorium tetraboride,
    Solid State Communications 151 (2011) 628–633 ( abstract )
  253. Yongmao Cai et al.,
    Prediction of the phase transition from ferromagnetic perovskite to non-magnetic post-perovskite in SrRuO3 : A first-principles study,
    Solid State Communications 151 (2011) 798–801 ( abstract )
  254. M. A. Ghebouli, A. Bouhemadou, B. Ghebouli, M. Fatmi, S. Bin-Omran,
    Prediction study of the elastic and thermodynamic properties of the newly discovered tetragonal SrPd2Ge2 phase,
    Solid State Communications 151 (2011) 976–981 ( abstract )
  255. Mingjun Pang et al.,
    First-principles study on the crystal, electronic structure and mechanical properties of hexagonal Al3RE (RE = La, Ce, Pr, Nd, Sm, Gd) intermetallic compounds,
    Solid State Communications 151 (2011) 1135–1140 ( abstract )
  256. J. Feng et al.,
    Electronic and elastic properties of a double perovskite slab-rocksalt layer of Eu2SrAl2O7 investigated by LSDA+U,
    Solid State Communications 151 (2011) 1326–1330 ( abstract )
  257. Yunguang Zhu, Honglie Shen, Lianyong Zuo, Hao Guan,
    Thermoelectric properties and electronic structure of Te-doped CoSb3 compounds,
    Solid State Communications 151 (2011) 1388–1393 ( abstract )
  258. C.Y. Pu, X. Tang, Q.Y. Zhang,
    First principles study on the structural and optical properties of the high-pressure ZnO phases,
    Solid State Communications 151 (2011) 1533–1536 ( abstract )
  259. Zuocai Huang, Jing Feng, Wei Pan,
    First-principles calculations of structural and thermodynamic properties of Y3Al5O12,
    Solid State Communications 151 (2011) 1559–1563 ( abstract )
  260. T. Chihi, M. Fatmi, B. Ghebouli,
    Structural stability and electronic properties of XyTa1-yTa2N3, y=1 (X=B, C, N, O, F) compounds,
    Solid State Communications 151 (2011) 1672–1676 ( abstract )
  261. M. G. Brik,
    Comparative first-principles calculations of electronic, optical and elastic anisotropy properties of CsXBr3 (X=Ca,Ge,Sn ) crystals,
    Solid State Communications 151 (2011) 1733–1738 ( abstract )
  262. Yifei Chen, Wenbo Mi, Qinggong Song, Huiyu Yan, Tong Wei,
    Pressure dependence of electronic structure and magnetic properties in Fe16N2,
    Solid State Communications 151 (2011) 1903–1906 ( abstract )
  263. Y. Medkour, A. Roumili, D. Maouche, M. Maamache,
    First-principles study of the structural, electronic, and magnetic properties of InCCo3 and InNCo3,
    Solid State Communications 151 (2011) 1916–1919 ( abstract )
  264. Bo Kong et al.,
    From first principles: Phase transition mechanisms of hexagonal Sc and Y under pressure,
    Solid State Communications 151 (2011) 1972–1975 ( abstract )
  265. Yefei Li et al.,
    Theoretical study on the electronic properties and stabilities of low-index surfaces of WC polymorphs,
    Computational Materials Science 50 (2011) 939–948 ( abstract )
  266. Naihua Miao, Baisheng Sa, Jian Zhou and Zhimei Sun,
    Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials,
    Computational Materials Science 50 (2011) 1559–1566 ( abstract )
  267. Chun-Mei Liu, Xiang-Rong Chen, Guang-Fu Ji,
    First-principles investigations on structural, elastic and electronic properties of SnO2 under pressure,
    Computational Materials Science 50 (2011) 1571–1577 ( abstract )
  268. Jun-ichi Tani, Masanari Takahashi, Hiroyasu Kido,
    First-principles calculations of the structural and elastic properties of OsSi2 at high pressure,
    Computational Materials Science 50 (2011) 2009–2013 ( abstract )
  269. Yifei Chen, Qinggong Song, Huiyu Yan,
    Ferromagnetic properties, electronic structures, and formation energies of Zn vacancy monodoping and (Zn vacancy, Li) codoped ZnO by first principles study,
    Computational Materials Science 50 (2011) 2157–2161 ( abstract )
  270. A. Boudjemline, L. Louail, Mazharul M. Islam, B. Diawara,
    Dependence of pressure on elastic, electronic and optical properties of CeO2 and ThO2: A first principles study,
    Computational Materials Science 50 (2011) 2280–2286 ( abstract )
  271. Xue Jiang, Jijun Zhao, Xin Jiang,
    Correlation between hardness and elastic moduli of the covalent crystals,
    Computational Materials Science 50 (2011) 2287–2290 ( abstract )
  272. Sun Hongguo, Zhou Zhongxiang, Yuan Chengxun, Shen Yanqing,
    Properties of KNTN [1 0 0] surfaces: A first-principles study,
    Computational Materials Science 50 (2011) 2354–2358 ( abstract )
  273. M.G. Brik, N.M. Avram, C.-G. Ma,
    First-principles calculations of structural, electronic, optical, elastic properties and microscopic crystal field effects in Rb2CrF6,
    Computational Materials Science 50 (2011) 2482–2487 ( abstract )
  274. Dongliang Liu, Yongzhong Jin, Jianguo Deng, Cheng He,
    Atomic oxygen adsorption on the silicon-doped hafnium carbide (0 0 1) surface from first principles,
    Computational Materials Science 50 (2011) 2530–2534 ( abstract )
  275. Y. Zhu et al.,
    Structural, elastic, and thermodynamic properties of ZnSexTe1-x: A first-principles study,
    Computational Materials Science 50 (2011) 2745–2749 ( abstract )
  276. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian,
    First-principles study of structural, elastic, electronic and optical properties of orthorhombic NaAlF4,
    Computational Materials Science 50 (2011) 2822–2827 ( abstract )
  277. Mingjun Pang, Yongzhong Zhan, Haizhou Wang, Wenping Jiang, Yong Du,
    Ab initio study of AlCu2M (M = Sc, Ti and Cr) ternary compounds under pressures,
    Computational Materials Science 50 (2011) 2930–2937 ( abstract )
  278. Sandeep Kumar Jain, Pankaj Srivastava,
    Electronic and optical properties of ultrathin single walled boron nanotubes - An ab initio study,
    Computational Materials Science 50 (2011) 3038–3042 ( abstract )
  279. Zuocai Huang, Jing Feng, Wei Pan,
    First-principles calculations of mechanical and thermodynamic properties of YAlO3,
    Computational Materials Science 50 (2011) 3056–3062 ( abstract )
  280. Hongzhi Luo et al.,
    Slater-Pauling behavior and half-metallicity in Heusler alloys Mn2CuZ (Z = Ge and Sb),
    Computational Materials Science 50 (2011) 3119–3122 ( abstract )
  281. Mingjun Pang, Yongzhong Zhan, Haizhou Wang, Wenping Jiang, Yong Du,
    Structural, electronic, elastic and thermodynamic properties of AlSi2RE (RE = La, Ce, Pr and Nd) from first-principle calculations,
    Computational Materials Science 50 (2011) 3303–3310 ( abstract )
  282. Yu Lei, Jelena Jelic, Ludwig C. Nitsche, Randall Meyer and Jeffrey Miller,
    Effect of Particle Size and Adsorbates on the L3, L2 and L1 X-ray Absorption Near Edge Structure of Supported Pt Nanoparticles,
    Topics in Catalysis 54 (2011) 334–348 ( abstract )
  283. Shaodong Zhou, Chao Qian and Xinzhi Chen,
    Comparative Theoretical Study of Adsorption and Dehydrogenation of Formic Acid, Hydrazine and Isopropanol on Pd(111) Surface,
    Catalysis Letters 141 (2011) 726–734 ( abstract )
  284. Haifeng Shi et al.,
    Photoreduction of Carbon Dioxide Over NaNbO3 Nanostructured Photocatalysts,
    Catalysis Letters 141 (2011) 525–530 ( abstract )
  285. Zhenjiang Li, Suyuan Sun, Xiao Xu, Bin Zheng and Alan Meng,
    Photocatalytic activity and DFT calculations on electronic structure of N-doped ZnO/Ag nanocomposites,
    Catalysis Communications 12 (2011) 890–894 ( abstract )
  286. Huizhi Lv, Hongwei Gao, Yue Yang, Lekun Liu,
    Density functional theory (DFT) investigation on the structure and electronic properties of the cubic perovskite PbTiO3,
    Applied Catalysis A: General 404 (2011) 54–58 ( abstract )
  287. Dong-Bo Cao, Yong-Wang Li, Jianguo Wang, Haijun Jiao,
    Chain growth mechanism of Fischer-Tropsch synthesis on Fe5C2(0 0 1),
    Journal of Molecular Catalysis A: Chemical 346 (2011) 55–69 ( abstract )
  288. Ying-Lian Qin, Juan-Juan Hou, Jin Lv, and Xian-Ming Zhang,
    Organic Templated Cuprous Cyanide Open Frameworks Based on Cu2(CN)6 Dimer with Strong and Long-Lived Luminescence,
    Crystal Growth & Design 11 (2011) 3101–3108 ( abstract )
  289. K. Ramesh Babu, Ch. Bheema Lingam, S. Auluck, Surya P. Tewari, and G. Vaitheeswaran,
    Structural, thermodynamic and optical properties of MgF2 studied from first-principles theory,
    Journal of Solid State Chemistry 184 (2011) 343–350 ( abstract )
  290. Tingjiang Yan et al.,
    CdWO4 polymorphs: Selective preparation, electronic structures, and photocatalytic activities,
    Journal of Solid State Chemistry 184 (2011) 357–364 ( abstract )
  291. Ali Akbar Khandar, Axel Klein, Akbar Bakhtiari, Ali Reza Mahjoub, Roland W.H. Pohl,
    Dicarboxylate assisted synthesis of the monoclinic heterometallic tetrathiocyanato bridged copper(II) and mercury(II) coordination polymer {Cu[Hg(SCN)4]}n: Synthesis, structural, vibration, luminescence, EPR studies and DFT calculations,
    Journal of Solid State Chemistry 184 (2011) 379–386 ( abstract )
  292. J.H. Zhang, J.W. Ding, J.X. Cao, Y.L. Zhang,
    Infrared, visible and ultraviolet absorptions of transition metal doped ZnS crystals with spin-polarized bands,
    Journal of Solid State Chemistry 184 (2011) 477–480 ( abstract )
  293. E. Moreira et al.,
    Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO3 from DFT calculations,
    Journal of Solid State Chemistry 184 (2011) 921–928 ( abstract )
  294. Riccarda Caputo, Adem Tekin,
    Ab-initio crystal structure prediction. A case study: NaBH4,
    Journal of Solid State Chemistry 184 (2011) 1622–1630 ( abstract )
  295. Weimei Shi, Qifeng Chen, Yao Xu, Dong Wu, Chun-fang Huo,
    Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation,
    Journal of Solid State Chemistry 184 (2011) 1983–1988 ( abstract )
  296. Chung-Chih Yen, Da-Yung Wang, Li-Shin Chang, Han C. Shih,
    Characterization and photocatalytic activity of Fe- and N-co-deposited TiO2 and first-principles study for electronic structure,
    Journal of Solid State Chemistry 184 (2011) 2053–2060 ( abstract )
  297. J. Robertson, L. Lin,
    Defect gap states on III-V semiconductor-oxide interfaces,
    Microelectronic Engineering 88 (2011) 1440–1443 ( abstract )
  298. S. J. Clark, L. Lin, J. Robertson,
    On the identification of the oxygen vacancy in HfO2,
    Microelectronic Engineering 88 (2011) 1464–1466 ( abstract )
  299. R. T. Bailey, F. R. Cruickshank, T. J. Dines, N. Sherwood, M. C. Tedford,
    A single-crystal Raman and infrared study of the nonlinear optical crystal MBANP,
    Journal of Raman Spectroscopy 42 (2011) 1174–1184 ( abstract )
  300. Lindsay C. Shuller, Rodney C. Ewing, Udo Becker,
    Thermodynamic properties of ThxU1-xO2 (0 < x < 1) based on quantum-mechanical calculations and Monte-Carlo simulations,
    Journal of Nuclear Materials 412 (2011) 13–21 ( abstract )
  301. Zhiwei Cui, Yi Sun, Yunjun Chen, Jianmin Qu,
    Semi-ab initio interionic potential for gadolinia-doped ceria,
    Solid State Ionics 187 (2011) 8–18 ( abstract )
  302. S. Velgosh et al.,
    First-principles simulations of the electronic density of states for superionic Ag2CdI4 crystals,
    Solid State Ionics 188 (2011) 31–35 ( abstract )
  303. Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, b and G. Vaitheeswaran,
    Quantum chemical studies on beryllium hydride oligomers,
    Computational and Theoretical Chemistry 963 (2011) 371–377 ( abstract )
  304. F. Saad Saoud, J.C. Plenet, L. Louail and D. Maouche,
    Mechanism of the phase transition in GaN under pressure up to 100 GPa,
    Computational and Theoretical Chemistry 964 (2011) 65–71 ( abstract )
  305. Yong-Hui Zhang et al.,
    Tuning the magnetic behavior and transport property of graphene by introducing dopant and defect: A first-principles study,
    Computational and Theoretical Chemistry 972 (2011) 63–67 ( abstract )
  306. Aiqing Wu, Qinggong Song, Li Yang, Qinghai Hao,
    The stability and electronic structures of B or/and N doped SiC nanotubes: A first-principles study,
    Computational and Theoretical Chemistry 977 (2011) 92–96 ( abstract )
  307. Menghao Wu, Xiaojun Wu, Yong Pei, Yong Wang and Xiao Cheng Zeng,
    Three-dimensional network model of carbon containing only sp2-carbon bonds and boron nitride analogues,
    Chemical Communications 47 (2011) 4406–4408 ( abstract )
  308. Kai Guo et al.,
    Effects of rare-earth substitution on the stability and electronic structure of REZnOSb (RE = La-Nd, Sm-Gd) investigated via first-principles calculations,
    Chemical Physics 380 (2011) 54–60 ( abstract )
  309. N.V. Petrova, I.N. Yakovkin, O.M. Braun,
    Lateral interaction and structures in Cl adlayers on the Ag(111) surface,
    Chemical Physics 383 (2011) 35–40 ( abstract )
  310. Jing Wang, Jian Meng and Zhijian Wu,
    First principles investigations on the half metallic properties of Sr2MOsO6 (M = V, Mn, Fe, Co),
    Chemical Physics Letters 501 (2011) 324–329 ( abstract )
  311. Xinrui Cao, Yunsong Li, Xuan Cheng and Ying Zhang,
    Structural analogues of graphyne family: New types of boron nitride sheets with wide band gap and strong UV absorption,
    Chemical Physics Letters 502 (2011) 217–221 ( abstract )
  312. Bin Wen, Seiichi Takami, Yoshiyuki Kawazoe and Tadafumi Adschiri,
    Carbon-doped K4 nitrogen: A novel high energy density material,
    Chemical Physics Letters 506 (2011) 175–178 ( abstract )
  313. Zhi-qiang Bao, Jun-jie Shi, Mao Yang, Shuai Zhang, Min Zhang,
    Magnetism induced by D3-symmetry tetra-vacancy defects in graphene,
    Chemical Physics Letters 510 (2011) 246–251 ( abstract )
  314. Martin Dracinsky, Ladislav Benda, Petr Bour,
    Ab initio modeling of fused silica, crystal quartz, and water Raman spectra,
    Chemical Physics Letters 512 (2011) 54–59 ( abstract )
  315. J. R. Candido-Junior et al.,
    Monoclinic and orthorhombic cysteine crystals are small gap insulators,
    Chemical Physics Letters 512 (2011) 208–210 ( abstract )
  316. Luke A. O'Dell, Christopher I. Ratcliffe,
    14N magic angle spinning overtone NMR spectra,
    Chemical Physics Letters 514 (2011) 168–173 ( abstract )
  317. Bin Wen, Roderick Melnik, Shan Yao, Tingju Li,
    Hydrogen-doped cubic diamond and the crystal structure of n-diamond,
    Chemical Physics Letters 516 (2011) 230–232 ( abstract )
  318. H. Peng et al.,
    Electronic and Lattice Vibrational Properties of BaSi2 from Density Functional Theory Calculations,
    Journal of Electronic Materials 40 (2011) 620–623 ( abstract )
  319. P. Poopanya, A. Yangthaisong, C. Rattanapun and A. Wichainchai,
    Theoretical Study of Electronic Structure and Thermoelectric Properties of Doped CuAlO2,
    Journal of Electronic Materials 40 (2011) 987–991 ( abstract )
  320. Wenhao Fan, Ruixue Chen, Liqi Wang, Peide Han, Qingsen Meng,
    First-Principles and Experimental Studies of Y-Doped Mg2Si Prepared Using Field-Activated Pressure-Assisted Synthesis,
    Journal of Electronic Materials 40 (2011) 1209-1214 ( abstract )
  321. J. Feng et al.,
    Electronic structure, mechanical properties and thermal conductivity of Ln2Zr2O7 (Ln = La, Pr, Nd, Sm, Eu and Gd) pyrochlore,
    Acta Materialia 59 (2011) 1742–1760 ( abstract )
  322. Jun-jie Shi, Shuai Zhang, Mao Yang, Shang-guo Zhu, Min Zhang,
    Light emission from several-atom In-N clusters in wurtzite Ga-rich InGaN alloys and InGaN/GaN strained quantum wells,
    Acta Materialia 59 (2011) 2773–2782 ( abstract )
  323. Konstantin B. Borisenko, Yixin Chen, David J.H. Cockayne, Se Ahn Song, and Hong Sik Jeong,
    Understanding atomic structures of amorphous C-doped Ge2Sb2Te5 phase-change memory materials,
    Acta Materialia 59 (2011) 4335–4342 ( abstract )
  324. A. Waskowska et al.,
    Thermoelastic properties of ScB2, TiB2, YB4 and HoB4: Experimental and theoretical studies,
    Acta Materialia 59 (2011) 4886–4894 ( abstract )
  325. Xiaodong He, Yuelei Bai, Chuncheng Zhu, M. W. Barsoum,
    Polymorphism of newly discovered Ti4GaC3: A first-principles study,
    Acta Materialia 59 (2011) 5523–5533 ( abstract )
  326. H.-J. Tao and W.-M. Chen,
    Research on the Lattice Stability of Elemental Be, Mg, Ca, Sr, Ba and Ra by the Ultra-Soft Pseudo-Potential Method in First Principles,
    Journal of Phase Equilibria and Diffusion 32 (2011) 428–434 ( abstract )
  327. G. Surucu, K. Colakoglu, E. Deligoz, Y. Ciftci and N. Korozlu,
    Electronic, elastic and optical properties on the Zn1-xMgxSe mixed alloys,
    Journal of Materials Science 46 (2011) 1007–1014 ( abstract )
  328. Hwisim Hwang, Yasutomo Uetsuji, Tsutao Katayama and Eiji Nakamachi,
    Three-scale analysis of BaTiO3 piezoelectric thin films fabrication process and its experimental validations,
    Journal of Materials Science 46 (2011) 1380–1387 ( abstract )
  329. Tokuteru Uesugi and Kenji Higashi,
    First-principles calculation of grain boundary energy and grain boundary excess free volume in aluminum: role of grain boundary elastic energy,
    Journal of Materials Science 46 (2011) 4199–4205 ( abstract )
  330. Hongwei Gao, Jianming Cao, Lekun Liu, Yue Yang,
    Theoretical investigation on the structure and electronic properties of barium titanate,
    Journal of Molecular Structure 1003 (2011) 75–81 ( abstract )
  331. Borys Osmialowski, Erkki Kolehmainen, Satu Ikonen, Kari Ahonen, Miika Lofman,
    NMR crystallography of 2-acylamino-6-[1H]-pyridones: Solid-state NMR, GIPAW computational, and single crystal X-ray diffraction studies,
    Journal of Molecular Structure 1006 (2011) 678–683 ( abstract )
  332. Zhiyong Wang et al.,
    Ultra-narrow WS2 nanoribbons encapsulated in carbon nanotubes,
    Journal of Materials Chemistry 21 (2011) 171–180 ( abstract )
  333. Amandine Cadiau et al.,
    ZnAlF5·[TAZ]: an Al fluorinated MOF of MIL-53(Al) topology with cationic {Zn(1,2,4 triazole)}2+ linkers,
    Journal of Materials Chemistry 21 (2011) 3949–3951 ( abstract )
  334. Huaiyong Li et al.,
    Investigation of the structure and photoluminescence properties of Eu3+ ion-activated Y6WxMo(1-x)O12,
    Journal of Materials Chemistry 21 (2011) 4531–4537 ( abstract )
  335. Yang Li et al.,
    Thermal phase transformation of In2Se3 nanowires studied by in situ synchrotron radiation X-ray diffraction,
    Journal of Materials Chemistry 21 (2011) 6944–6947 ( abstract )
  336. M. D. Riktor et al.,
    The crystal structure of the first borohydride borate, Ca3(BD4)3(BO3),
    Journal of Materials Chemistry 21 (2011) 7188–7193 ( abstract )
  337. Hao Wei et al.,
    Novel SnSxSe1-x nanocrystals with tunable band gap: experimental and first-principles calculations,
    Journal of Materials Chemistry 21 (2011) 12605–12608 ( abstract )
  338. Guo-Liang Chai, Chen-Sheng Lin and Wen-Dan Cheng,
    Graphitic GaN-ZnO and corresponding nanotubes,
    Journal of Materials Chemistry 21 (2011) 17071–17076 ( abstract )
  339. R. D. L. Johnstone et al.,
    The effect of pressure on the crystal structure of bianthrone,
    Acta Crystallographica Section B 67 (2011) 226–237 ( abstract )
  340. D. A. Bardwell et al.,
    Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test,
    Acta Crystallographica Section B 67 (2011) 535–551 ( abstract )
  341. Haisheng Lin and Paul A. Maggard,
    Investigation of Trimetallic Ligand-Pillared Oxyfluorides: Ag2Cu(pzc)2MOxF6-x (M = Mo, Nb, and W),
    Journal of Chemical Crystallography 41 (2011) 1552–1559 ( abstract )
  342. D. J. Branken, G. Lachmann, H. M. Krieg, O. S. L. Bruinsma,
    A density-functional theory approach to the separation of K2ZrF6 and K2HfF6 via fractional crystallization,
    International Journal of Quantum Chemistry 111 (2011) 682–693 ( abstract )
  343. Hiroshi Hirate et al.,
    Quantitative evaluation of catalytic effect of metal chlorides on the decomposition reaction of NaAlH4,
    International Journal of Quantum Chemistry 111 (2011) 950–960 ( abstract )
  344. Stefaan Cottenier, Matt I.J. Probert, Tim Van Hoolst, Veronique Van Speybroeck, Michel Waroquier,
    Crystal structure prediction for iron as inner core material in heavy terrestrial planets,
    Earth and Planetary Science Letters 312 (2011) 237–242 ( abstract )
  345. Frederic Angeli, Olivier Villain, Sophie Schuller, Simona Ispas, Thibault Charpentier,
    Insight into sodium silicate glass structural organization by multinuclear NMR combined with first-principles calculations,
    Geochimica et Cosmochimica Acta 75 (2011) 2453–2469 ( abstract )
  346. Devon Renock, Udo Becker,
    A first principles study of coupled substitution in galena,
    Ore Geology Reviews 42 (2011) 71–83 ( abstract )
  347. Stewart J. Clark, Paul Jouanna, Julien Haines and David Mainprice,
    Calculation of infrared and Raman vibration modes of magnesite at high pressure by density-functional perturbation theory and comparison with experiments,
    Physics and Chemistry of Minerals 38 (2011) 193–202 ( abstract )
  348. Roberto E. San Juan-Farfan et al.,
    Pressure dependence of the lattice dynamics of diaspore, α-AlO(OH), from Raman spectroscopy and density functional perturbation theory,
    Physics and Chemistry of Minerals 38 (2011) 693–700 ( abstract )
  349. V. L. Vinograd, A. M. Dymshits, B. Winkler and A. V. Bobrov,
    Computer simulation of Na-bearing majoritic garnet,
    Doklady Earth Sciences 441 (2011) 1508–1511 ( abstract )
  350. C. L. Corkhill, M. C. Warren and D. J. Vaughan,
    Investigation of the electronic and geometric structures of the (110) surfaces of arsenopyrite (FeAsS) and enargite (Cu3AsS4),
    Mineralogical Magazine 75 (2011) 45–63 ( abstract )
  351. Diana Barraza-Jimenez, Manuel Alberto Flores-Hidalgo, Donald H. Galvan, Esteban Sanchez and Daniel Glossman-Mitnik,
    Computational characterization of sodium selenite using density functional theory,
    Journal of Molecular Modeling 17 (2011) 701–708 ( abstract )
  352. Kathrin Gruber et al.,
    A Versatile Frechet-Dendron Compound Unifies Host-Guest and Templated Heterogeneous Self-Assembly,
    Advanced Materials 23 (2011) 2195–2198 ( abstract )
  353. M.V. Koudriachova,
    Effect of particle size on the phase behavior of Li-intercalated TiO2-rutile,
    Journal of Power Sources 196 (2011) 6898–6901 ( abstract )
  354. Alexandr Gorski, Vitaliy Yurkiv, Dzmitry Starukhin, Hans-Robert Volpp,
    H2O chemisorption and H2 oxidation on yttria-stabilized zirconia: Density functional theory and temperature-programmed desorption studies,
    Journal of Power Sources 196 (2011) 7188–7194 ( abstract )
  355. N. V. Petrova,
    CO adsorption on oxygen-modified molybdenum surfaces,
    Journal of Physics and Chemistry of Solids 72 (2011) 744–748 ( abstract )
  356. Yoshifumi Shinzato et al.,
    Energy expression of the chemical bond between atoms in metal oxides,
    Journal of Physics and Chemistry of Solids 72 (2011) 853–861 ( abstract )
  357. Xukun Qian, Yibin Li, Xiaodong He, Haihong Fan, Sining Yun,
    First-principle study of structural and electronic properties of ternary layered Ta2AlC,
    Journal of Physics and Chemistry of Solids 72 (2011) 954–956 ( abstract )
  358. Guang-Hua Liu, Xiao-Yan Deng, Chun-Hai Wang,
    Theoretical study of metal-insulator transition in rhombohedral vanadium sesquioxide,
    Journal of Physics and Chemistry of Solids 72 (2011) 1085–1089 ( abstract )
  359. Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, G. Vaitheeswaran,
    Structural, electronic, bonding, and elastic properties of NH3BH3: A density functional study,
    Journal of Computational Chemistry 32 (2011) 1734–1742 ( abstract )
  360. L. Peng et al.,
    Site preference of S-doping and its influence on the properties of a Ni/Ni3Al interface,
    Modelling and Simulation in Materials Science and Engineering 19 (2011) 065002 ( abstract )
  361. Li Guan et al.,
    Electronic structure and optical properties of substitutional and interstitial phosphor-doped ZnO,
    Physics Letters A 375 (2011) 939–945 ( abstract )
  362. Qi-Jun Liu et al.,
    Density functional theory study of 3R- and 2H-CuAlO2 in tensile stress,
    Physics Letters A 375 (2011) 1608–1611 ( abstract )
  363. Zongyan Zhao, Zhaosheng Li and Zhigang Zou,
    Understanding the interaction of water with anatase TiO2 (101) surface from density functional theory calculations,
    Physics Letters A 375 (2011) 2939–2945 ( abstract )
  364. Qingfeng Zeng et al.,
    Vibrational and dielectric properties of magnesium aluminate spinel: A first-principles study,
    Physics Letters A 375 (2011) 3521–3524 ( abstract )
  365. Guo-Ying Gao, Jun Chen, Kai-Lun Yao,
    Half-metallic antiferromagnetism in the ordered Cr1 - xCaxSb alloy from first-principles calculations,
    Physics Letters A 375 (2011) 4053–4057 ( abstract )
  366. M. G. Brik, I. V. Kityk, K. Ozga, A. Slezak,
    Structural, electronic and optical properties of pure and Ni2+-doped CdI2 layered crystals as explored by ab initio and crystal field calculations,
    Physica B: Condensed Matter 406 (2011) 192–199 ( abstract )
  367. M. S. Islam and A. K. M. A. Islam,
    Structural, elastic, electronic and optical properties of a new layered-ternary Ta4SiC3 compound,
    Physica B: Condensed Matter 406 (2011) 275–279 ( abstract )
  368. Bin Wang et al.,
    First principles calculations of the vibrational properties of icosahedral solid boron oxygen B12O2,
    Physica B: Condensed Matter 406 (2011) 297–303 ( abstract )
  369. Liang Zhang, Guang-Fu Ji, Feng Zhao, Chuan-Min Meng and Dong-Qing Wei,
    The first-principle studies of the crystal phase transitions: Fd3m-MgAl2O4→F4-3m-MgAl2O4,
    Physica B: Condensed Matter 406 (2011) 335–338 ( abstract )
  370. Qi-Jun Liu, Zheng-Tang Liu,Li-Ping Feng,
    Elasticity, electronic structure, chemical bonding and optical properties of monoclinic ZrO2 from first-principles,
    Physica B: Condensed Matter 406 (2011) 345–350 ( abstract )
  371. KaiMei Zhao, Gang Jiang, Lili Wang,
    Electronic and thermodynamic properties of B2-FeSi from first principles,
    Physica B: Condensed Matter 406 (2011) 363–367 ( abstract )
  372. R. Thapa, D. Sen, M.K. Mitra and K.K. Chattopadhyay,
    Palladium atoms and its dimers adsorbed on graphene: First-principles study,
    Physica B: Condensed Matter 406 (2011) 368–373 ( abstract )
  373. Huiyu Yan, Yuqi Li, Yanrui Guo, Qinggong Song, Yifei Chen,
    Ferromagnetic properties of Cu-doped ZnS: A density functional theory study,
    Physica B: Condensed Matter 406 (2011) 545–547 ( abstract )
  374. Zhang Zhijiao et al.,
    First principles studies of elastic and thermodynamic properties of fcc-VH2 with pressure and temperature,
    Physica B: Condensed Matter 406 (2011) 737–741 ( abstract )
  375. Ni-Na Ge, Chun-Mei Liu, Yan Cheng, Xiang-Rong Chen, Guang-Fu Ji,
    First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure,
    Physica B: Condensed Matter 406 (2011) 742–748 ( abstract )
  376. Ying Wang, Yanqing Shen and Zhongxiang Zhou,
    Structures and elastic properties of paraelectric and ferroelectric KTa0.5Nb0.5O3 from first-principles calculation,
    Physica B: Condensed Matter 406 (2011) 850–853 ( abstract )
  377. M. G. Brik,
    First-principles calculations of structural, electronic, optical and elastic properties of magnesite MgCO3 and calcite CaCO3,
    Physica B: Condensed Matter 406 (2011) 1004–1012 ( abstract )
  378. C. X. Zhai et al.,
    Effect of annealing on field emission properties of nanodiamond coating,
    Physica B: Condensed Matter 406 (2011) 1124–1128 ( abstract )
  379. F. P. Zhang et al.,
    Doping induced electronic structure and estimated thermoelectric properties of CaMnO3 system,
    Physica B: Condensed Matter 406 (2011) 1258–1262 ( abstract )
  380. Y.C. Ding, A.P. Xiang, X.J. He, X.F. Hu,
    Structural, elastic constants, hardness, and optical properties of pyrite-type dinitrides (CN2, SiN2, GeN2),
    Physica B: Condensed Matter 406 (2011) 1357–1362 ( abstract )
  381. D. Sarkar, C.K. Ghosh, U.N. Maiti, K.K. Chattopadhyay,
    Effect of spin polarization on the optical properties of Co-doped TiO22 thin films,
    Physica B: Condensed Matter 406 (2011) 1429–1435 ( abstract )
  382. Fei Yu, Jiu-Xun Sun, Tai-Hong Chen,
    High-pressure phase transitions of Mg2Ge and Mg2Sn: First-principles calculations,
    Physica B: Condensed Matter 406 (2011) 1789–1794 ( abstract )
  383. M.A. Ghebouli, B. Ghebouli, M. Fatmi,
    First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite,
    Physica B: Condensed Matter 406 (2011) 1837–1843 ( abstract )
  384. Chun-Mei Liu, Ni-Na Ge, Yan Cheng, Guang-Fu Ji,
    Structural and elastic properties of LaTiO3 under pressure,
    Physica B: Condensed Matter 406 (2011) 1926–1931 ( abstract )
  385. Chun-Mei Liu, Yan Cheng, Bo Zhu, Guang-Fu Ji,
    Structural and thermodynamic properties of Os from first-principles calculations,
    Physica B: Condensed Matter 406 (2011) 2110–2115 ( abstract )
  386. Zhenhai Liang, Yongbo Ding, Jinqian Jia, Caimei Fan, Peide Han,
    First-principle study of electronic structure and stability of Sn0.5Sb0.5O2,
    Physica B: Condensed Matter 406 (2011) 2266–2269 ( abstract )
  387. S.H. Deng, M.Y. Duan, M. Xu, L. He,
    Effect of La doping on the electronic structure and optical properties of ZnO,
    Physica B: Condensed Matter 406 (2011) 2314–2318 ( abstract )
  388. Ji-Dong Zhang, Xin-Lu Cheng and De-Hua Li,
    Optical properties of superhard BC5: First-principles calculations,
    Physica B: Condensed Matter 406 (2011) 2574–2579 ( abstract )
  389. Bin Wen, Seiichi Takami, Yoshiyuki Kawazoe and Tadafumi Adschiri,
    Pressure-dependent mechanical stability of simple cubic carbon,
    Physica B: Condensed Matter 406 (2011) 2654–2657 ( abstract )
  390. Chaoquan Hu et al.,
    Role of carbon in the formation of hard Ge1-xCx thin films by reactive magnetron sputtering,
    Physica B: Condensed Matter 406 (2011) 2658–2662 ( abstract )
  391. Wang Haiping, b, Ge Fangfang, Wang Xuemin, Lu Tiecheng and Wu Weidong,
    First-principles study on the structural and electronic properties of LiB and its hydrides (Li2BnHn, n=5, 8, 12, LiBH4),
    Physica B: Condensed Matter 406 (2011) 2709–2713 ( abstract )
  392. Djellal Cherrad, M.Maouche, M.Maamache, L.Krache,
    Influence of valence electron concentration on elastic, electronic and optical properties of the alkaline-earth tin oxides A3SnO (A=Ca, Sr and Ba): A comparative study with ASnO3 compounds,
    Physica B: Condensed Matter 406 (2011) 2714–2722 ( abstract )
  393. Jing-Xin Yu, Yan Cheng, Bo Zhu, Huan Yang,
    Electronic structure, optical and thermodynamic properties of orthorhombic UCoGe under pressure,
    Physica B: Condensed Matter 406 (2011) 2788–2794 ( abstract )
  394. A. Bouhemadou, R. Khenata, S. Binomran,
    Structural parameters, electronic structures, elastic stiffness and thermal properties of M2PC (M=V, Nb, Ta),
    Physica B: Condensed Matter 406 (2011) 2851–2857 ( abstract )
  395. Mehmet Simsek, Sezgin Aydin,
    First-principles study of thiophene on β-SiC (0 0 1)-(2x1) surface,
    Physica B: Condensed Matter 406 (2011) 2880–2884 ( abstract )
  396. Bo Kong et al.,
    Structural, mechanical, thermodynamics properties and phase transition of FeVSb,
    Physica B: Condensed Matter 406 (2011) 3003–3010 ( abstract )
  397. Ke Liu, Duan-Wei He, Xiao-Lin Zhou, Hai-Hua Chen,
    First-principles study of structural and thermodynamic properties of osmium,
    Physica B: Condensed Matter 406 (2011) 3065–3069 ( abstract )
  398. L.B. Shi, C.Y. Xu, H.K. Yuan,
    A CASTEP study on magnetic properties of C-doped ZnO crystal,
    Physica B: Condensed Matter 406 (2011) 3187–3191 ( abstract )
  399. Dan Li, Furi Ling, Zhenye Zhu, Xinghong Zhang,
    Theoretical studies on the structural, electronic, and optical properties of Cu2CdGeSe4,
    Physica B: Condensed Matter 406 (2011) 3299–3302 ( abstract )
  400. Hai-Hua Chen, Zuo Li, Yan Cheng, Yan Bi, Ling-Cang Cai,
    Thermodynamic properties of OsB under high temperature and high pressure,
    Physica B: Condensed Matter 406 (2011) 3338–3341 ( abstract )
  401. Qi-Jun Liu, Zheng-Tang Liu, Ji-Chao Chen, Li-Ping Feng, Hao Tian,
    First-principles study of structural, mechanical, electronic and optical properties of 3R- and 2H-CuGaO2,
    Physica B: Condensed Matter 406 (2011) 3377–3382 ( abstract )
  402. RenHui Zhang, Qing Wang, Qiang Li, Jianfeng Dai, DuoHui Huang,
    First-principle calculations on optical properties of C-N-doped and C-N-codoped anatase TiO2,
    Physica B: Condensed Matter 406 (2011) 3417–3422 ( abstract )
  403. Bo Zhu et al.,
    Structures, phase transition, elastic properties of SnO2 from first-principles analysis,
    Physica B: Condensed Matter 406 (2011) 3508–3513 ( abstract )
  404. Thuy Trang Nguyen et al.,
    Magnetic state of the bulk, surface and nanoclusters of CaMnO3: A DFT study,
    Physica B: Condensed Matter 406 (2011) 3613–3621 ( abstract )
  405. Zhi-Hong Sun, Jun Dong,Yan-Wen Xia,
    First-principles calculations of the structural, electronic, and optical properties of LiF up to 300 GPa,
    Physica B: Condensed Matter 406 (2011) 3660–3665 ( abstract )
  406. Taiquan Wu, Ping Zhu, Xinyan Wang, Honglei Luo,
    The structure of self-assembled N2O multilayers,
    Physica B: Condensed Matter 406 (2011) 3773–3776 ( abstract )
  407. Qi Li Chen, Bo Li, Guang Zheng, Kai Hua He, An Shou Zheng,
    First-principles calculations on electronic structures of Fe-vacancy-codoped TiO2 anatase (1 0 1) surface,
    Physica B: Condensed Matter 406 (2011) 3841–3846 ( abstract )
  408. Y. P. Gan et al.,
    Structural, elastic and electronic properties of a new ternary-layered Ti2SiN,
    Physica B: Condensed Matter 406 (2011) 3847–3850 ( abstract )
  409. Y.F. Chen, Q.G. Song, H.Y. Yan,
    Effect of codoping with C or N on electronic structures and magnetic properties of ZnO:Cu,
    Physica B: Condensed Matter 406 (2011) 3901–3905 ( abstract )
  410. L. Khaber, A.Ferhat-Hamida, A.Hachemi, H.Hachemi, A.Beniaiche,
    Characterization of the Landau expansion equation for SrTiO3 under pressure,
    Physica B: Condensed Matter 406 (2011) 3922–3925 ( abstract )
  411. H. Z. Luo et al.,
    Half-metallicity and magnetic properties of half-Heusler type Mn2Sn: Ab initio predictions,
    Physica B: Condensed Matter 406 (2011) 4245–4248 ( abstract )
  412. A. Boudjemline, Mazharul M. Islam, L. Louail, B. Diawara,
    Electronic and optical properties of BAs under pressure,
    Physica B: Condensed Matter 406 (2011) 4272–4277 ( abstract )
  413. X. D. Ou et al.,
    Effect of hydrogen-doping on bonding properties of Ti3SiC2,
    Physica B: Condensed Matter 406 (2011) 4460–4465 ( abstract )
  414. Yong-Kai Wei, Jing-Xin Yu, Zhi-Guo Li, Yan Cheng, Guang-Fu Ji,
    Elastic and thermodynamic properties of CaB6 under pressure from first principles,
    Physica B: Condensed Matter 406 (2011) 4476–4482 ( abstract )
  415. M.A. Helal, A.K.M.A. Islam,
    Elastic, electronic, and optical properties of hypothetical SnNNi3 and CuNNi3 in comparison with superconducting ZnNNi3,
    Physica B: Condensed Matter 406 (2011) 4564–4568 ( abstract )
  416. Ting Li, Xianqiong Tang, Zhi Liu, Ping Zhang,
    Effect of intrinsic defects on electronic structure of bilayer graphene: First-principles calculations,
    Physica E: Low-dimensional Systems and Nanostructures 43 (2011) 1597–1601 ( abstract )
  417. K.J. Plucinski, M.G.Brik,
    Photoinduced features of Y3Fe5O12 nanocrystalline films,
    Physica E: Low-dimensional Systems and Nanostructures 44 (2011) 435–439 ( abstract )
  418. Ying Zhao, Yuuki Natsume, Naoya Sawaguchi and Makoto Sasaki,
    Synthesis and optoelectrical properties of ABO2 (A = Li, Na; B = Y, Yb),
    IOP Conference Series: Materials Science and Engineering 18 (2011) 092066 ( abstract )
  419. J Feng et al.,
    Structure Characterization calculation of Tetragonal Zirconia,
    IOP Conference Series: Materials Science and Engineering 18 (2011) 202008 ( abstract )
  420. Darren H. Brouwer, Kevin P. Langendoen, Quentin Ferrant,
    Measurement and calculation of 13C chemical shift tensors in α-glucose and α-glucose monohydrate,
    Canadian Journal of Chemistry 89 (2011) 737–744 ( abstract )
  421. Cory M. Widdifield, David L. Bryce,
    A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates,
    Canadian Journal of Chemistry 89 (2011) 754–763 ( abstract )
  422. Jianfeng Zhu, Yining Huang,
    A natural abundance solid-state 25Mg NMR study of layered magnesium phosphates,
    Canadian Journal of Chemistry 89 (2011) 803–813 ( abstract )
  423. Rebecca P. Chapman, Jennifer R. Hiscock, Philip A. Gale, David L. Bryce,
    A solid-state 35/37Cl NMR study of a chloride ion receptor and a GIPAW-DFT study of chlorine NMR interaction tensors in organic hydrochlorides,
    Canadian Journal of Chemistry 89 (2011) 822–834 ( abstract )
  424. Andreas Brinkmann, Mattias Eden,
    Estimating internuclear distances between half-integer quadrupolar nuclei by central-transition double-quantum sideband NMR spectroscopy,
    Canadian Journal of Chemistry 89 (2011) 892–899 ( abstract )
  425. Bryan E.G. Lucier, Alex R. Reidel, Robert W. Schurko,
    Multinuclear solid-state NMR of square-planar platinum complexes - Cisplatin and related systems,
    Canadian Journal of Chemistry 89 (2011) 919–937 ( abstract )
  426. Glenn H. Penner, Renee Webber, Luke A. O'Dell,
    A multinuclear NMR and quantum chemical study of solid trimethylammonium chloride,
    Canadian Journal of Chemistry 89 (2011) 1036–1046 ( abstract )
  427. Peter J. Pallister, Igor L. Moudrakovski, John A. Ripmeester,
    High-field multinuclear solid-state nuclear magnetic resonance (NMR) and first principle calculations in MgSO4 polymorphs,
    Canadian Journal of Chemistry 89 (2011) 1076–1086 ( abstract )
  428. Alan Wong, Mark E. Smith, Victor Terskikh, Gang Wu,
    Obtaining accurate chemical shifts for all magnetic nuclei (1H, 13C, 17O, and 27Al) in tris(2,4-pentanedionato-O,O')aluminium(III) - A solid-state NMR case study,
    Canadian Journal of Chemistry 89 (2011) 1087–1094 ( abstract )
  429. L. Spencer et al.,
    Structural analysis of lanthanum-containing battery materials using 139La solid-state NMR,
    Canadian Journal of Chemistry 89 (2011) 1105–1117 ( abstract )
  430. Xingtao Jia, Minghui Qin and Wei Yang,
    Magnetism in Cr doped ZnO: Density-functional theory studies,
    Journal of Magnetism and Magnetic Materials 323 (2011) 1423–1427 ( abstract )
  431. Hongzhi Luo et al.,
    Effect of low-valent atom substitution on electronic structure and magnetic properties of Fe1.5M0.5CoSi (M=V, Cr, Mn, Fe) Heusler alloys,
    Journal of Magnetism and Magnetic Materials 323 (2011) 2323–2327 ( abstract )
  432. Xiaodong He et al.,
    Phase Stability, Electronic Structure, Compressibility, Elastic and Optical Properties of a Newly Discovered Ti3SnC2: A First-Principle Study,
    Journal of the American Ceramic Society 94 (2011) 3907–3914 ( abstract )
  433. Hongqiang Nian, Fangzhi Li, Jingjing Li, Jingyang Wang, Yanchun Zhou,
    Atomic-Scale Microstructure of Hf-Al-C Ceramics,
    Journal of the American Ceramic Society 94 (2011) 4534–4540 ( abstract )
  434. Yongmao Cai et al.,
    Pressure-induced phase transformation and magnetism transition in BaRuO3: A first-principles study,
    Solid State Sciences 13 (2011) 350–355 ( abstract )
  435. Yong-Hua Duan, Yong Sun, Ming-Jun Peng, Zhong-Zheng Guo,
    First principles investigation of the binary intermetallics in Pb-Mg-Al alloy: Stability, elastic properties and electronic structure,
    Solid State Sciences 13 (2011) 455–459 ( abstract )
  436. M.A. Ghebouli, B. Ghebouli, A. Bouhemadou, M. Fatmi, S. Bin-Omran,
    Structural, elastic, electronic, optical and thermodynamic properties of KMgH3,
    Solid State Sciences 13 (2011) 647–652 ( abstract )
  437. Zhanggui Hu et al.,
    Growth and structure redetermination of a nonlinear BaAlBO3F2 crystal,
    Solid State Sciences 13 (2011) 875–878 ( abstract )
  438. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian,
    First-principles study of structural, elastic, electronic and optical properties of orthorhombic GaPO4,
    Solid State Sciences 13 (2011) 1076–1082 ( abstract )
  439. T. Chihi, M. Fatmi, B. Ghebouli, M. Guemmaz,
    Theoretical prediction of the structural, elastic, electronic and optical properties of Zr3N4 and Hf3N4 compounds,
    Solid State Sciences 13 (2011) 1414–1419 ( abstract )
  440. C. X. Wang et al.,
    Electronic properties, magnetic properties and phase stability of alloyed cementite (Fe,M)3C (M=Co,Ni) from density-functional theory calculations,
    Solid State Sciences 13 (2011) 1658–1663 ( abstract )
  441. Dan Li, Xinghong Zhang, Zhenye Zhu, Huayu Zhang,
    First-principles calculation of structural, electronic, and optical properties of zinc-blende AlxGa1-xN alloys,
    Solid State Sciences 13 (2011) 1731–1734 ( abstract )
  442. Qi-Jun Liu, Zheng-Tang Liu, Xing-Sen Che, Li-Ping Feng, Hao Tian,
    First-principles calculations of the structural, elastic, electronic, chemical bonding and optical properties of zinc-blende and rocksalt GeC,
    Solid State Sciences 13 (2011) 2177–2184 ( abstract )
  443. Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, G. Vaitheeswaran, S. Lebegue,
    Quasiparticle band structure and optical properties of NH3BH3,
    physica status solidi (RRL) 5 (2011) 10–12 ( abstract )
  444. Z. G. Yi, Y. X. Li, Y. Liu,
    Ferroelectric and piezoelectric properties of Aurivillius phase intergrowth ferroelectrics and the underlying materials design,
    physica status solidi (a) 208 (2011) 1035–1040 ( abstract )
  445. S. J. Clark, J. Robertson,
    Calculation of semiconductor band structures and defects by the screened exchange density functional,
    physica status solidi (b) 248 (2011) 537–546 ( abstract )
  446. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Bing Xu,
    Electronic structure, effective masses, mechanical and thermo-acoustic properties of cubic HfO2 under pressure,
    physica status solidi (b) 248 (2011) 950–955 ( abstract )
  447. Aimin Hao, Lixin Zhang, Zhongming Gao, Yan Zhu, Liu Riping,
    First-principles study of structural stability and elastic properties of the ordered Si0.5Ge0.5 alloy under high pressure,
    physica status solidi (b) 248 (2011) 1135–1138 ( abstract )
  448. Chunye Zhu, Yanhui Liu, Fubo Tian, Tian Cui,
    High-pressure phase transitions in NaBH4 from first-principles calculations,
    physica status solidi (b) 248 (2011) 1139–1142 ( abstract )
  449. Feng Peng, Dong Chen, Hongzhi Fu, Tao Gao,
    The phase transition and elastic property of osmium carbide under pressure,
    physica status solidi (b) 248 (2011) 1222–1226 ( abstract )
  450. Chao Feng et al.,
    Calculations for the linear and nonlinear optical coefficients of ZCTC crystals,
    physica status solidi (b) 248 (2011) 1483–1489 ( abstract )
  451. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng,
    Calculations of structural, elastic, electronic, and optical properties of trigonal CdI2,
    physica status solidi (b) 248 (2011) 1629–1633 ( abstract )
  452. T. Chihi, J. C. Parlebas, M. Guemmaz,
    First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds,
    physica status solidi (b) 248 (2011) 2787–2792 ( abstract )
  453. Ben Xu, Ming Zhang, Hui Yan,
    First-principles study on half-metallic properties of CuHg2Ti-type alloys FeV2Z (Z=Si, Ge, As, Sb),
    physica status solidi (b) 248 (2011) 2870–2876 ( abstract )
  454. Yang Xiao-Cui, Yang Jie, Zhang En-Jie, Gao Chun-Xiao,
    Study of electronic and elastic properties of β-HgS under high pressure via first-principles calculations,
    physica status solidi (c) 8 (2011) 1703–1707 ( abstract )
  455. Mikhail G. Brik,
    Electronic, optical and elastic properties of CuXS2 (X=Al, Ga, In) and AgGaS2 semiconductors from first-principles calculations,
    physica status solidi (c) 8 (2011) 2582–2584 ( abstract )
  456. Nicolae M. Avram, Mikhail G. Brik, Ilmo Sildos,
    Electronic and optical properties of ZnCr2Se4 as explored by first principles and crystal field calculations,
    physica status solidi (c) 8 (2011) 2585–2588 ( abstract )
  457. B. Andriyevsky and M. Jaskolski,
    Band Structure and Optical Characteristics of TDA Crystals,
    Ferroelectrics 417 (2011) 9–13 ( abstract )
  458. Ran Gao, Quan Xie,
    Study on the electronic structure and optical properties of the environmentally friendly semiconductor Ca3Si4,
    Physics Procedia 11 (2011) 99–102 ( abstract )
  459. Alexandr Gorski, Vitaliy Yurkiv, Wolfgang G. Bessler,
    Combined Theoretical and Experimental Studies of H2 and CO Oxidation over YSZ Surface,
    ECS Trans. Solid Oxide Fuel Cells 12 35 (2011) 727–737 ( abstract )
  460. Teppei Ogura, Kazuhide Nakao, Takayoshi Ishimoto,
    Computational Study on Impurities Poisoning and Degradation of an SOFC Anode Based on Density Functional Theory,
    ECS Trans. Solid Oxide Fuel Cells 12 35 (2011) 853–858 ( abstract )
  461. M. H. N. Assadi, Y. B. Zhang, and S. Li,
    The role of unintentional hydrogen on magnetic properties of Co doped ZnO,
    AIP Conf. Proc. Physics of Semiconductors 1399 (2011) 693–694 ( abstract )
  462. Olaf Weckner, Stewart A. Silling,
    Determination of Nonlocal Constitutive Equations from Phonon Dispersion Relations,
    International Journal for Multiscale Computational Engineering 9 (2011) 623–634 ( abstract )
  463. Zi-Jiang Liu et al.,
    Structural, electronic and optical properties of the tetragonal phase of CaSiO3 perovskite under pressure: First-principles calculations,
    Modern Physics Letters B 25 (2011) 41–52 ( abstract )
  464. Qi Li Chen, Guang Zheng, Kai Hua He, Bo Li,
    First-principles calculations on electronic structures of TiO2 anatase (101) surfaces with N impurities,
    Modern Physics Letters B 25 (2011) 119–129 ( abstract )
  465. Thomas N. Blanton et al.,
    Crystal structure determination of the silver carboxylate dimer [Ag(O2C22H43)]2, silver behenate, using powder X-ray diffraction methods,
    Powder Diffraction 26 (2011) 313–320 ( abstract )
  466. Jian-Ping Zou et al.,
    Synthesis, crystal and band structures, and optical properties of a new framework mercury pnictides: [Hg4As2](InBr3.5As0.5) with tridymite topology,
    Journal of Alloys and Compounds 509 (2011) 221–225 ( abstract )
  467. M. A. Ghebouli, B. Ghebouli, A. Bouhemadou, M. Fatmie, K. Bouamama,
    Structural, electronic, optical and thermodynamic properties of SrxCa1-xO, BaxSr1-xO and BaxCa1-xO alloys,
    Journal of Alloys and Compounds 509 (2011) 1440–1447 ( abstract )
  468. Bo Kong, Xiang-Rong Chen, Jing-Xin Yu, Cang-Ling Cai,
    Structural, elastic properties and pressure-induced phase transition of 'half-Heusler' alloy CoVSb,
    Journal of Alloys and Compounds 509 (2011) 2611–2616 ( abstract )
  469. Dajiang Mei et al.,
    Syntheses and characterization of two new selenides Ba5Al2Se8 and Ba5Ga2Se8,
    Journal of Alloys and Compounds 509 (2011) 2981–2985 ( abstract )
  470. F.P. Zhang, X. Zhang, Q.M. Lu, J.X. Zhang, Y.Q. Liu,
    Electronic structure and thermal properties of doped CaMnO3 systems,
    Journal of Alloys and Compounds 509 (2011) 4171–4175 ( abstract )
  471. Sezgin Aydin and Mehmet Simsek,
    First-principles calculations of elemental crystalline boron phases under high pressure: Orthorhombic B28 and tetragonal B48,
    Journal of Alloys and Compounds 509 (2011) 5219–5229 ( abstract )
  472. Yefei Li et al.,
    The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations,
    Journal of Alloys and Compounds 509 (2011) 5242–5249 ( abstract )
  473. Yankun Dou et al.,
    Structural stability, electronic and optical properties of Ni-doped 3C-SiC by first principles calculation,
    Journal of Alloys and Compounds 509 (2011) 6117–6122 ( abstract )
  474. Li Hou, Faming Gao, Lihua Gao,
    Hardness, isomer shifts and chemical bond properties of rare earth orthoferrites,
    Journal of Alloys and Compounds 509 (2011) 6876–6879 ( abstract )
  475. C.L. Tan, J.X. Jiang, X. An, H.J. Ge, B. Zhao,
    Structural, electronic and elastic properties of TaRu high temperature shape memory alloys,
    Journal of Alloys and Compounds 509 (2011) 7549–7552 ( abstract )
  476. L.W. Huang, O. Elkedim, R. Hamzaoui,
    First principles investigation of the substitutional doping of Mn in Mg2Ni phase and the electronic structure of Mg3MnNi2 phase,
    Journal of Alloys and Compounds 509 (2011) S328–S333 ( abstract )
  477. Rui-Shuo Zhang et al.,
    First-principles study on the electronic and optical properties of F- and Nb-doped anatase TiO2,
    Journal of Alloys and Compounds 509 (2011) 9178–9182 ( abstract )
  478. Ji-Dong Zhang, Xin-Lu Cheng, De-Hua Li,
    First-principles study of the elastic and thermodynamic properties of HfB2 with AlB2 structure under high pressure,
    Journal of Alloys and Compounds 509 (2011) 9577–9582 ( abstract )
  479. Tianhui Ma, Liang Sun, Chao Xu, Yufeng Chen,
    First-principles study of lattice dynamics and thermodynamic properties of LiInX2 (X = S, Se, Te),
    Journal of Alloys and Compounds 509 (2011) 9733–9741 ( abstract )
  480. Jun Chen, G. Y. Gao, K. L. Yao, M. H. Song,
    Half-metallic ferromagnetism in the half-Heusler compounds GeKCa and SnKCa from first-principles calculations,
    Journal of Alloys and Compounds 509 (2011) 10172–10178 ( abstract )
  481. B. Ghebouli, M.A. Ghebouli, N. Bouarissa, M. Fatmi,
    Band parameters of α-LiBeN semiconductor from density functional calculations,
    Superlattices and Microstructures 50 (2011) 319–330 ( abstract )
  482. K. Haddadi, A. Bouhemadou, L. Louail, M. Maamache,
    Density functional study of the structural, electronic, elastic and thermodynamic properties of ACRu3 (A = V, Nb and Ta) compounds,
    Intermetallics 19 (2011) 476–485 ( abstract )
  483. Yu-Juan Li, Qing-Miao Hu, Dong-Sheng Xu, Rui Yang,
    Strengthening of γ-TiAl-Nb by short-range ordering of point defects,
    Intermetallics 19 (2011) 793–796 ( abstract )
  484. Xi Zhang, Yanguang Nie, Weitao Zheng, Jer-lai Kuo and Chang Q. Sun,
    Discriminative generation and hydrogen modulation of the Dirac-Fermi polarons at graphene edges and atomic vacancies,
    Carbon 49 (2011) 3615–3621 ( abstract )
  485. C. Ignacio Sainz-Diaz, Misaela Francisco-Marquez and Annik Vivier-Bunge,
    Adsorption of polyaromatic heterocycles on pyrophyllite surface by means of different theoretical approaches,
    Environmental Chemistry 8 (2011) 429–440 ( abstract )
  486. F. Wang et al.,
    Ab initio calculations of elastic and thermodynamic properties of fcc-6LiF under high temperatures and pressures,
    The European Physical Journal Applied Physics 53 (2011) 11101 ( abstract )
  487. B. Ghebouli, M. A. Ghebouli, and M. Fatmi,
    Structural, elastic, electronic, optical and thermal properties of cubic perovskite CsCdF3 under pressure effect,
    The European Physical Journal Applied Physics 53 (2011) 30101 ( abstract )
  488. T. Chihi, M. Fatmi, J.C. Parlebas, and M. Guemmaz,
    Structural stability and electronic properties of M2TaN3, ε-TaN and MTa2N3 (M = Ti, Zr, Hf) compounds,
    The European Physical Journal Applied Physics 55 (2011) 20101 ( abstract )
  489. J. Wen, C. Y. Zuo, M. Xu, C. Zhong and K. Qi,
    First-principles investigation of electronic structure and optical properties in N-F codoped ZnO with wurtzite structure,
    The European Physical Journal B 80 (2011) 25–30 ( abstract )
  490. M Fatmi, B Ghebouli, M A Ghebouli and Z K Hieba,
    First-principles study of structural, elastic, electronic, lattice dynamic and optical properties of XN (X=Ga, Al and B) compounds under pressure,
    Physica Scripta 83 (2011) 065702 ( abstract )
  491. Xiaodong Dai, Lifeng Zhao, Chunsheng Chen, and Jiahao Li,
    Molecular Statics Calculations of the Phase Stability for Binary Alloys Based on the Long-Range Empirical Interatomic Potential,
    Journal of the Physical Society of Japan 80 (2011) 034602 ( abstract )
  492. Tsuyoshi Maeda, Satoshi Nakamura, and Takahiro Wada,
    First Principles Calculations of Defect Formation in In-Free Photovoltaic Semiconductors Cu2ZnSnS4 and Cu2ZnSnSe4,
    Japanese Journal of Applied Physics 50 (2011) 04DP07 ( abstract )
  493. Satoshi Nakamura, Tsuyoshi Maeda, and Takahiro Wada,
    Phase Stability and Electronic Structure of In-Free Photovoltaic Materials Cu2IISnSe4 (II: Zn, Cd, Hg),
    Japanese Journal of Applied Physics 50 (2011) 05FF01 ( abstract )
  494. Charlene Chen, Kai-Chen Cheng, Evgeniy Chagarov, and Jerzy Kanicki,
    Crystalline In-Ga-Zn-O Density of States and Energy Band Structure Calculation Using Density Function Theory,
    Japanese Journal of Applied Physics 50 (2011) 091102 ( abstract )
  495. Shao-Feng Ding et al.,
    Density Functional Theory Study of Cu Adhesion on Rh, Ir, Pd, Ta, Mo, Ru, Co, and Os Surfaces,
    Japanese Journal of Applied Physics 50 (2011) 105701 ( abstract )
  496. Teruyasu Mizoguchi,
    Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation,
    Journal of the Ceramic Society of Japan 119 (2011) 325–333 ( abstract )
  497. N. Korozlu, K. Colakoglu, E. Deligoz, Y.O. Ciftci,
    The structural, electronic and optical properties of CdxZn1 - xSe ternary alloys,
    Optics Communications 284 (2011) 1863–1867 ( abstract )
  498. Stijn F. L. Mertens et al.,
    Au@Hg Nanoalloy Formation Through Direct Amalgamation: Structural, Spectroscopic, and Computational Evidence for Slow Nanoscale Diffusion,
    Advanced Functional Materials 21 (2011) 3259–3267 ( abstract )
  499. Minoru Osada et al.,
    Controlled Polarizability of One-Nanometer-Thick Oxide Nanosheets for Tailored, High-κ Nanodielectrics,
    Advanced Functional Materials 21 (2011) 3482–3487 ( abstract )
  500. Yongchao Jia et al.,
    Electronic structure and photoluminescence properties of Eu2+-activated Ca4Si2O7F2,
    Optical Materials 33 (2011) 1803–1807 ( abstract )
  501. Wei-Qing Yang, Xing-Hua Zhu, Zhao-Rong Wei, Ding-Yu Yang, Le-Zhong Li,
    The high-pressure structural transition in MnS: an ab initio study,
    Molecular Physics 109 (2011) 251–256 ( abstract )
  502. Q. N. Meng, M. Wen, C. Q. Qu, C. Q. Hu and W.T. Zheng,
    Preferred orientation, phase transition and hardness for sputtered zirconium nitride films grown at different substrate biases,
    Surface and Coatings Technology 205 (2011) 2865–2870 ( abstract )
  503. De-ming Chen, Gang Xu, Lei Miao, Setsuo Nakao, Ping Jin,
    Sputter deposition and computational study of M-TiO2 (M = Nb, Ta) transparent conducting oxide films,
    Surface and Coatings Technology 206 (2011) 1020–1023 ( abstract )
  504. Jian-Xin Guo et al.,
    Oxygen adsorption on Al (111) surface interstitial site calculated by density functional theory,
    Surface and Interface Analysis 43 (2011) 940–944 ( abstract )
  505. Yaling Su, Yutang Xiao, Yi Li, Yingxun Du, Yonglai Zhang,
    Preparation, photocatalytic performance and electronic structures of visible-light-driven Fe-N-codoped TiO2 nanoparticles,
    Materials Chemistry and Physics 126 (2011) 761–768 ( abstract )
  506. Aimin Hao, Tiejun Zhou, Yan Zhu, Xinyu Zhang and Riping Liu,
    First-principles investigations on electronic, elastic and thermodynamic properties of ZrC and ZrN under high pressure,
    Materials Chemistry and Physics 129 (2011) 99–104 ( abstract )
  507. Xiao-Feng Li, Zhong-Li Liu, Chao-Liang Ding, Hong-Zhi Fu, Guang-Fu Ji,
    First-principles investigations on mechanical stability and elastic properties of hexagonal tungsten dinitride under pressure,
    Materials Chemistry and Physics 130 (2011) 14–19 ( abstract )
  508. JianYong Xiang et al.,
    Spark plasma sintering of the nonstoichiometric ultrafine-grained titanium carbides with nano superstructural domains of the ordered carbon vacancies,
    Materials Chemistry and Physics 130 (2011) 352–360 ( abstract )
  509. M. G. Brik, I. V. Kityk,
    Ab initio analysis of the optical, electronic and elastic properties of the hydrogen-storage single crystals LiNH2,
    Materials Chemistry and Physics 130 (2011) 685–689 ( abstract )
  510. Cao Weichan, Liang Shuhua, Zhang Xiao, Wang Xianhui, Yang Xiaohong,
    Effect of Mo addition on microstructure and vacuum arc characteristics of CuCr50 alloy,
    Vacuum 85 (2011) 943–948 ( abstract )
  511. Y. F. Shen et al.,
    Properties and electronic structures of titanium aluminides-alumina composites from in-situ SHS process,
    Materials Science and Engineering: A 528 (2011) 2100–2105 ( abstract )
  512. A. Chroneos, C.A. Londos, H. Bracht,
    A-centers and isovalent impurities in germanium: Density functional theory calculations,
    Materials Science and Engineering: B 176 (2011) 453–457 ( abstract )
  513. Jie Cui, Shuhua Liang, Wei Yue, Xianhui Wang,
    Diffusion behavior of W in the WCu/Ni interface,
    International Journal of Refractory Metals and Hard Materials 29 (2011) 153–157 ( abstract )
  514. Martin Dracinsky, Petr Jansa, Kari Ahonen, Milos Budesinsky,
    Tautomerism and the Protonation/Deprotonation of Isocytosine in Liquid- and Solid-States Studied by NMR Spectroscopy and Theoretical Calculations,
    European Journal of Organic Chemistry (2011) 1544–1551 ( abstract )
  515. Liusai Yang et al.,
    Control Over the Crystallinity and Defect Chemistry of YVO4 Nanocrystals for Optimum Photocatalytic Property,
    European Journal of Inorganic Chemistry (2011) 2211–2220 ( abstract )
  516. Feng-Rong Dai et al.,
    Spectroscopic, Electrochemical, and DFT Studies of Oxo-Centered Triruthenium Cluster Complexes with a Bis(tridentate) Triazine Ligand,
    European Journal of Inorganic Chemistry (2011) 2306–2316 ( abstract )
  517. Mei-Ling Feng, Pei-Xin Li, Ke-Zhao Du, Xiao-Ying Huang,
    [Ni(en)3][InSbS4]: A One-Dimensional Polymeric Indium Thioantimonate with a Polar Structure,
    European Journal of Inorganic Chemistry (2011) 3881–3885 ( abstract )
  518. J. Feng et al.,
    Stability, thermal and mechanical properties of PtxAly compounds,
    Materials & Design 32 (2011) 3231–3239 ( abstract )
  519. J. Zhang et al.,
    First-principles study on the dehydrogenation properties and mechanism of Al-doped Mg2NiH4,
    International Journal of Hydrogen Energy 36 (2011) 5375–5382 ( abstract )
  520. Kai Zhang, Zhaohui Zhou, Liejin Guo,
    Alkaline earth metal as a novel dopant for chalcogenide solid solution: Improvement of photocatalytic efficiency of Cd1-xZnxS by barium surface doping,
    International Journal of Hydrogen Energy 36 (2011) 9469–9478 ( abstract )
  521. P. Vajeeston, P. Ravindran, B.C. Hauback, H. Fjellvag,
    Prediction of crystal structure, lattice dynamical, and mechanical properties of CaB2H2,
    International Journal of Hydrogen Energy 36 (2011) 10149–10158 ( abstract )
  522. Kun Wang et al.,
    Ab initio and thermodynamic investigation on the Ca-H system,
    International Journal of Hydrogen Energy 36 (2011) 13632–13639 ( abstract )
  523. J. Zhang et al.,
    Ab initio calculations on energetics and electronic structures of cubic Mg3MNi2 (M = Al, Ti, Mn) hydrogen storage alloys,
    International Journal of Hydrogen Energy 36 (2011) 14477–14483 ( abstract )
  524. M.G. Brik, I. Sildos, V. Kiisk,
    Calculations of physical properties of pure and doped crystals: Ab initio and semi-empirical methods in application to YAlO3:Ce3+ and TiO2,
    Journal of Luminescence 131 (2011) 396–403 ( abstract )
  525. JiaYe Tang et al.,
    Green Eu2+-doped Ba3Si6O12N2 phosphor for white light-emitting diodes: Synthesis, characterization and theoretical simulation,
    Journal of Luminescence 131 (2011) 1101–1106 ( abstract )
  526. Frederic A. Perras, David L. Bryce,
    Residual dipolar coupling between quadrupolar nuclei under magic-angle spinning and double-rotation conditions,
    Journal of Magnetic Resonance 213 (2011) 82–89 ( abstract )
  527. O. B. Lapina, D. F. Khabibulin, V. V. Terskikh,
    Multinuclear NMR study of silica fiberglass modified with zirconia,
    Solid State Nuclear Magnetic Resonance 39 (2011) 47–57 ( abstract )
  528. Thibault Charpentier,
    The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids,
    Solid State Nuclear Magnetic Resonance 40 (2011) 1–20 ( abstract )
  529. John M. Griffin, Andrew J. Berry, c, Sharon E. Ashbrook,
    Observation of "hidden" magnesium: First-principles calculations and 25Mg solid-state NMR of enstatite,
    Solid State Nuclear Magnetic Resonance 40 (2011) 91–99 ( abstract )
  530. Qili Chen, Chaoqun Tang, Bo Li, Guang Zheng, Kaihua He,
    Reactivity and stability of oxygen vacancies on TiO2 anatase (101) surface: first-principles calculations,
    International Journal of Modern Physics B 25 (2011) 4029–4037 ( abstract )
  531. Tsuyoshi Maeda, Satoshi Nakamura, Takahiro Wada,
    First-principles calculations of vacancy formation in In-free photovoltaic semiconductor Cu2ZnSnSe4,
    Thin Solid Films 519 (2011) 7513–7516 ( abstract )
  532. C. Chen et al.,
    Strong d-d electron interaction inducing ferromagnetism in Mn-doped LiNbO3,
    Thin Solid Films 520 (2011) 764–768 ( abstract )
  533. Shuhui Zhang, Xiao Hu, Qing Lu, and Jiongming Zhang,
    Density Functional Theory Study of Arsenic and Selenium Adsorption on the CaO (001) Surface,
    Energy Fuels 25 (2011) 2932–2938 ( abstract )
  534. Raphael Shirley et al.,
    Theoretical insights into the surface growth of rutile TiO2,
    Combustion and Flame 158 (2011) 1868–1876 ( abstract )
  535. Nawel Kanoun-Bouayed, Mohammed Benali Kanoun and Souraya Goumri-Said,
    Structural stability, elastic constants, bonding characteristics and thermal properties of zincblende, rocksalt and fluorite phases in copper nitrides: plane-wave pseudo-potential ab initio calculations,
    Central European Journal of Physics 9 (2011) 205–212 ( abstract )
  536. Ji-Chun Xie, Yong-Jian-Tang and Hong Zhang,
    A DFT study on the interaction between europium, uranium and SWCNT,
    Central European Journal of Physics 9 (2011) 716–721 ( abstract )
  537. Yongliang An, Zhonghua Li, Hongping Xiang, Yongjiang Huang and Jun Shen,
    First-principle calculations for electronic structure and bonding properties in layered Na2Ti3O7,
    Central European Journal of Physics 9 (2011) 1488–1492 ( abstract )
  538. Hiroshi Nishiyama, Hisayoshi Kobayashi, Yasunobu Inoue,
    Effects of Distortion of Metal-Oxygen Octahedra on Photocatalytic Water-Splitting Performance of RuO2-Loaded Niobium and Tantalum Phosphate Bronzes,
    ChemSusChem 4 (2011) 208–215 ( abstract )
  539. Eiken Haussuhl et al.,
    High temperature elastic properties of Mg-cordierite: experimental studies and atomistic simulations,
    Zeitschrift fur Kristallographie 226 (2011) 236–253 ( abstract )
  540. S.Z. Zhao, J.H. Li and B.X. Liu,
    Favored composition region for metallic glass formation and atomic configurations in the ternary Ni-Zr-Ti system derived from n-body potential through molecular dynamics simulations,
    Journal of Materials Research 26 (2011) 2050–2064 ( abstract )
  541. Benlang Tian et al.,
    Structure and electrical characteristics of AlGaN/GaN MISHFET with Al2O3 thin film as both surface passivation and gate dielectric,
    Semiconductor Science and Technology 26 (2011) 085023 ( abstract )
  542. A Chroneos,
    Effect of carbon on dopant-vacancy pair stability in germanium,
    Semiconductor Science and Technology 26 (2011) 095017 ( abstract )
  543. C A Londos, E N Sgourou, A Chroneos and V V Emtsev,
    Carbon, oxygen and intrinsic defect interactions in germanium-doped silicon,
    Semiconductor Science and Technology 26 (2011) 105024 ( abstract )
  544. Hai-Qing Xie et al.,
    First-principles study on electronic and optical properties of La-doped ZnS,
    International Journal of the Physical Sciences 5 (2011) 2672–2678 ( article )
  545. A. I. Chroneos et al.,
    Vacancy-Fluorine Clusters in Silicon,
    Acta Physica Polonica A 119 (2011) 774–777 ( abstract )
  546. J. J. Tan, Y. Li and G. F. Ji,
    High-Pressure Phase Transitions and Thermodynamic Behaviors of Cadmium Sulfide,
    Acta Physica Polonica A 120 (2011) 501–506 ( abstract )
  547. Zhang Dong-yan, Wang Pang-Pang, Murakami Ri-ichi, Song, Xiao-Ping,
    First-principles simulation and experimental evidence for improvement of transmittance in ZnO films,
    Progress in Natural Science-Materials International 20 (2011) 40–45
  548. XiaoHui Zhu, Ning Chen, Fang Lian, YaPing Song and Yang Li,
    First principle calculation of lithiation/delithiation voltage in Li-ion battery materials,
    Chinese Science Bulletin 56 (2011) 3229–3232 ( abstract )
  549. Xie Hai-Qing et al.,
    Optical Characteristics of La-Doped ZnS Thin Films Prepared by Chemical Bath Deposition,
    Chinese Physics Letters 28 (2011) 027806 ( abstract )
  550. Cheng Fang, Liu Ting-Yu, Zhang Qi-Ren, Qiao Hai-Ling and Zhou Xiu-Wen,
    Computer Simulation of the Electronic Structures and Absorption Spectra for a KMgF3 Crystal Containing a Potassium Vacancy,
    Chinese Physics Letters 28 (2011) 036106 ( abstract )
  551. Xu Li-Chun, Wang Ru-Zhi, Deng Yang and Yan Hui,
    First Principles Study of Dopant Site Selectivity in Ordered Perovskite CaCu3Ti4O12,
    Chinese Physics Letters 28 (2011) 036107 ( abstract )
  552. Jiang Jiu-Xing, Jin Shan, Wang Zhen-Hua and Tan Chang-Long,
    Electronic Structure and Optical Properties of Layered Ternary Carbide Ti3AlC2,
    Chinese Physics Letters 28 (2011) 037101 ( abstract )
  553. Xi Shao,
    Prediction of a Low-Dense BC2N Phase,
    Chinese Physics Letters 28 (2011) 057101 ( abstract )
  554. Wang Duo-Jun, Liu Zai-Yang, Yi Li and Shi Bao-Ping,
    Electrical Properties of Hydrous Forsterite Derived from First-Principles Calculations,
    Chinese Physics Letters 28 (2011) 059101 ( abstract )
  555. Gao Xue, Zhang Yue and Shang Jia-Xiang,
    Effect of Interface Structure on Thermal Boundary Conductance by using First-principles Density Functional Perturbation Theory,
    Chinese Physics Letters 28 (2011) 110502 ( abstract )
  556. Bai Li-Na, Lian Jian-She and Jiang Qing,
    Optical and Electronic Properties of Wurtzite Structure Zn1-xMgxO Alloys,
    Chinese Physics Letters 28 (2011) 117101 ( abstract )
  557. Hu Qian-Ku, Wang Hai-Yan, Wu Qing-Hua, He Ju-Long and Zhang Guang-Lei,
    Structural and Electronic Properties, and Pressure-Induced Phase Transition of Layered C5N: A First-Principles Investigation,
    Chinese Physics Letters 28 (2011) 126101 ( abstract )
  558. Zhang Fu-Chun, Zhang Wei-Hu, Dong Jun-Tang and Zhang Zhi-Yong,
    First-Principles Study of Fe-Doped ZnO Nanowires,
    Chinese Physics Letters 28 (2011) 126102 ( abstract )
  559. Gou Hui-Yang, Gao Fa-Ming, Zhang Jing-Wu and Li Zhi-Ping,
    Structural transition, dielectric and bonding properties of BeCN2,
    Chinese Physics B 20 (2011) 016201 ( abstract )
  560. Ye Xiao Qiu, Luo De-Li, Sang Ge and Ao Bing-Yun,
    Electronic structures and thermodynamic stabilities of aluminum-based deuterides from first principles calculations,
    Chinese Physics B 20 (2011) 017102 ( abstract )
  561. Liu Gui-Li, Zhang Guo-Ying, Zhang Hui and Zhu Sheng-Long,
    The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study,
    Chinese Physics B 20 (2011) 038801 ( abstract )
  562. Liu Chun-Mei, Ge Ni-Na, Fu Zhi-Jian, Cheng Yan and Zhu Jun,
    Structural and thermodynamic properties of OsN2 from first-principles calculations,
    Chinese Physics B 20 (2011) 045101 ( abstract )
  563. Zhang Liang, Ji Guang-Fu, Zhao Feng and Gong Zi-Zheng,
    First-principles study of the structural, mechanical and electronic properties of ZnX2O4 (X=Al, Cr and Ga),
    Chinese Physics B 20 (2011) 047102 ( abstract )
  564. Hao Ai-Min, Zhou Tie-Jun, Zhu Yan, Zhang Xin-Yu and Liu Ri-Ping,
    First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure,
    Chinese Physics B 20 (2011) 047103 ( abstract )
  565. Tan Xing-Yi, Chen Chang-Le, Jin Ke-Xin, Cao Xian-Sheng and Xing Hui,
    Magnetic properties of Co-doped SnO: first-principles calculations,
    Chinese Physics B 20 (2011) 057101 ( abstract )
  566. Hu Ming, Zhang Jie, Wang Wei-Dan and Qin Yu-Xiang,
    Ab-initio density functional theory study of a WO3 NH3-sensing mechanism,
    Chinese Physics B 20 (2011) 082101 ( abstract )
  567. Li Xiao-Feng, Zhai Hong-Cun, Fu Hong-Zhi, Liu Zhong-Li and Ji Guang-Fu,
    Physical properties of hexagonal WN2 under pressure,
    Chinese Physics B 20 (2011) 093101 ( abstract )
  568. Liu Li et al.,
    Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory,
    Chinese Physics B 20 (2011) 106201 ( abstract )
  569. Lu Di, Yang Yu-Rong, Xiao Yang and Zhang Xiao-Yu,
    Stability, defect and electronic properties of graphane-like carbon-halogen compounds,
    Chinese Physics B 20 (2011) 118101 ( abstract )
  570. Li Dan and Zhang Xing-Hong,
    Theoretical studies on the structural, electronic, and optical properties of Ag2HgSnSe4,
    Chinese Physics B 20 (2011) 126102 ( abstract )
  571. Xue Gao, Yue Zhang and JiaXiang Shang,
    First-principles calculation of the structure and the energy of ZrO2/Al2O3 nanomultilayer ,
    Science China Physics, Mechanics & Astronomy 54 (2011) 1990–1999 ( abstract )
  572. LiFeng Yin, JunFeng Niu, ZhenYao Shen and Ying Sun,
    The electron structure and photocatalytic activity of Ti(IV) doped Bi2O3,
    Science China Chemistry 54 (2011) 180–185 ( abstract )
  573. Rong Li, XiaoLing Luo, GuoMing Liang and WenSheng Fu,
    A theoretical study of the influence of dopants on the dehydrogenation properties of VH2,
    Science China Chemistry 54 (2011) 1510–1517 ( abstract )
  574. Guo Qiang Qin, Guang Lei Zhang, Shi Min Liu, Hua Fu, Jing Wen,
    Ab Initio Study on Ta:SnO2,
    Advanced Materials Research 160-162 (2011) 574–578 ( abstract )
  575. Siyao Guo, Song Han, Dongpo He, Li Jiang,
    Preparation of Nitrogen-Doped Titanium Dioxide with Visible-Light Photocatalytic Activity of Organophosphorus Pesticide Degradation,
    Advanced Materials Research 183-185 (2011) 1795–1798 ( abstract )
  576. Qi Jun Liu, Zheng Tang Liu, Li Ping Feng, Hao Tian,
    Structural, Electronic and Optical Properties of High (γ)-Li2BeSiO4: First-Principles Calculations,
    Advanced Materials Research 197-198 (2011) 567–570 ( abstract )
  577. Wen Xue Zhang, Xin Hu, Xiao Bin Lin, Cheng He,
    Zr-Catalyzed Hydrogen Chemisorptions on an Al Surface,
    Advanced Materials Research 197-198 (2011) 1096–1099 ( abstract )
  578. Chen Sheng Lin, Wen Dan Cheng, Wei Long Zhang,
    Band Structures and Optical Properties of CBOB Crystal Material Based on First-Principles Study,
    Advanced Materials Research 216 (2011) 1–5 ( abstract )
  579. Qi Jun Liu, Zheng Tang Liu, Li Ping Feng,
    Electronic Structure, Effective Masses and Optical Properties of Monoclinic HfO2 from First-Principles Calculations,
    Advanced Materials Research 216 (2011) 341–344 ( abstract )
  580. Jin Hong Xue et al.,
    Stability, Electronic and Magnetic Properties of Ca3Ru2O7,
    Advanced Materials Research 217–218 (2011) 924–929 ( abstract )
  581. Chang Peng Chen, Mei Lan Qi,
    Electronic Structure and Optical Properties of La or In Doped SnO2: First-Principles Calculations,
    Advanced Materials Research 393–395 (2011) 80–83 ( abstract )
  582. Chang Peng Chen, Mei Lan Qi,
    First Principles Calculations of Electronic and Optical Properties of Al1-xLaxN,
    Advanced Materials Research 393–395 (2011) 110–113 ( abstract )
  583. Qing Bo Wang, Cui Zhou,
    First-Principles Study the Effects of Single Zinc or Oxygen Vacancy on the Electronic and Optical Properties of V-Doped ZnO,
    Advanced Materials Research 393–395 (2011) 114–118 ( abstract )
  584. Zheng Ping Wu, Li Jiao Zhou, Qi Yuan Chen, Zhou Lan Yin,
    Reactive Ability and Bong Strength Analysis on Al(OH)3 Crystals with Three Different Crystalline,
    Advanced Materials Research 396–398 (2011) 614–619 ( abstract )
  585. Yi Tan and Dongying Ju,
    First-Principles Study of Adsorption Properties of NO2 on Boron-Doped Silicon Carbide Nanotube,
    Materials Science Forum 675–677 (2011) 1015–1018 ( abstract )
  586. Jia Qi Lin, Jing Leng, Ming Hui Xia, Jun Hui Shi, Qing Guo Chi,
    Polyimide Electronic Structural and Optical Properties from First Principles Calculations,
    Materials Science Forum 694 (2011) 597–601 ( abstract )
  587. Cheng Li, Zhang Zi-Ying, Shao Jian-Xin,
    Electronic Structures and Optical Properties of the O Vacancy in ZnO,
    Acta Physico-Chimica Sinica 27 (2011) 846–850 ( abstract )
  588. Su Ya-Ling, Li Yi, Du Ying-Xun, Lei Le-Cheng,
    Visible-Light-Driven Catalytic Properties and First-Principles Study of Fluorine-Doped TiO2 Nanotubes,
    Acta Physico-Chimica Sinica 27 (2011) 939–945 ( abstract )
  589. Jianfu Li, Xiaoli Wang, Kai Liu, Daoyong Li and Li Chen,
    Crystal structures, mechanical and electronic properties of tantalum monocarbide and mononitride,
    Journal of Superhard Materials 33 (2011) 173–178 ( abstract )
  590. X. -F. Zhou, Y. Tian and H. -T. Wang,
    Large shear strength enhancement of gamma-boron by normal compression,
    Journal of Superhard Materials 33 (2011) 401–408 ( abstract )
  591. Ben-hua Luo, Xue-ye Wang, Yu Zhang and Yong Xia,
    First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3,
    Chinese Journal of Chemical Physics 24 (2011) 697–702 ( abstract )
  592. Zi-jiang Liu et al.,
    Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations,
    Chinese Journal of Chemical Physics 24 (2011) 703–710 ( abstract )
  593. Liu Guang-Hua, Deng Xiao-Yan, Wang Chun-Hai,
    Electronic and Optical Properties of Monoclinic and Rhombohedral Vanadium Sesquioxide,
    Chinese Journal of Structural Chemistry 30 (2011) 638–643 ( abstract )
  594. Zhu Jing et al.,
    An Orthorhombic Polymorph of Lanthanum Ultraphosphate LaPi5O14:Synthesis, Structure and Density Functional Study,
    Chinese Journal of Structural Chemistry 30 (2011) 648–653 ( abstract )
  595. Hong-Wen lei, Hong Zhang,
    A DFT Investigation on the Co-adsorption of H2 and Ions inside the Carbon Nanotube,
    Chinese Journal of Structural Chemistry 30 (2011) 1037–1043 ( abstract )
  596. Zou Jian-Ping, Zhang Long-Zhu, Zeng Gui-Sheng, Luo Xu-Biao, Peng Qiang,
    Synthesis, Crystal and Band Structures, and Optical Properties of Mercury Pnictide Halides Hg19As10Br18,
    Chinese Journal of Structural Chemistry 30 (2011) 1827–1832 ( abstract )
  597. Kazutaka Ikeda et al.,
    Structural and Hydrogen Desorption Properties of Aluminum Hydride,
    Materials Transactions 52 (2011) 598–601 ( abstract )
  598. Xiaofeng Li, Weiying Zhang and Junyi Du,
    Structural and Thermodynamic Properties of Perovskite-Type Superconductor ZnNNi3 by First-Principles Calculations,
    Materials Transactions 52 (2011) 1717–1721 ( abstract )
  599. Y. Du et al.,
    Influence of Mg doping on the electronic structure and optical properties of GaN,
    Optoelectronics and Advanced Materials-Rapid Communications 5 (2011) 1050–1055 ( abstract )
  600. Hongyan Liu, Ruixia Yan, Riguang Zhang, Baojun Wang, Kechang Xie,
    A DFT theoretical study of CH4 dissociation on gold-alloyed Ni(111) surface,
    Journal of Natural Gas Chemistry 20 (2011) 611–617 ( abstract )
  601. Hongzhi Fu, WenFang Liu and Tao Gao,
    Structural, elastic and thermodynamic properties of Ti2SC,
    Bulletin of Materials Science 34 (2011) 1617–1625 ( article)
  602. Hiroki Moriwake, Craig A. J. Fisher, Akihide Kuwabara, Tetsuya Tohei and Isao Tanaka,
    First-Principles Calculations of Phase Transition in CaTiO3 under Negative Static Pressure,
    Journal of Korean Physical Society 59 (2011) 2497–2502 ( abstract )
  603. Liu Qi-Jun, Liu Zheng-Tang and Feng Li-Ping,
    First-Principles Calculations of Structural, Elastic and Electronic Properties of Tetragonal HfO2 under Pressure,
    Communications in Theoretical Physics 56 (2011) 779–784 ( abstract )
  604. Yi-Ping Tong, Guo-Tian Luo, Zhen Jin and Yan-Wen Lin,
    Synthesis, Structure, and Theoretical Investigations of an Alkaline Earth Vanadate Oxide Compound (Ca4V4O14): Electronic, Optical, and Chemical Bond Properties,
    Australian Journal of Chemistry 64 (2011) 973–977 ( abstract )
  605. A. Trejo, M. Calvino, A. E. Ramos, E. Carvajal, and M. Cruz-Irisson,
    Theoretical study of the electronic band gap in β-SiC nanowires,
    Revista Mexicana de Fisica 57 (2011) 22–25 ( article )
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