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 - 2006

  1. Jose Manuel Blanco, Fernando Flores and Rubén Pérez,
    STM-theory: Image potential, chemistry and surface relaxation,
    Progress in Surface Science 81 (2006) 403–443 ( abstract )
  2. Qingsong Zhang, Tahir Cagin, and William A. Goddard, III,
    The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric,
    Proc. Nat. Acad. Sci. 103 (2006) 14695–14700 ( abstract )
  3. M. Blanco-Rey, J. Abad, C. Rogero, J. Mendez, M. F. Lopez, J. A. Martin-Gago, and P. L. de Andres,
    Structure of Rutile TiO2 (110)-(1×2): Formation of Ti2O3 Quasi-1D Metallic Chains,
    Physical Review Letters 96 (2006) 055502 ( abstract )
  4. S. von Alfthan, P. D. Haynes, K. Kaski, and A. P. Sutton,
    Are the Structures of Twist Grain Boundaries in Silicon Ordered at 0 K?,
    Physical Review Letters 96 (2006) 055505 ( abstract )
  5. Robin Carter et al.,
    Correlation of Structural and Electronic Properties in a New Low-Dimensional Form of Mercury Telluride,
    Physical Review Letters 96 (2006) 215501 ( abstract )
  6. Chris J. Pickard and R. J. Needs,
    High-Pressure Phases of Silane,
    Physical Review Letters 97 (2006) 045504 ( abstract )
  7. Bo Li, Angelos Michaelides, and Matthias Scheffler,
    "Textbook" Adsorption at "Nontextbook" Adsorption Sites: Halogen Atoms on Alkali Halide Surfaces,
    Physical Review Letters 97 (2006) 046802 ( abstract )
  8. B. Naydenov, P. Ryan, L. C. Teague, and John J. Boland,
    Measuring the Force of Interaction between a Metallic Probe and a Single Molecules,
    Physical Review Letters 97 (2006) 098304 ( abstract )
  9. S. M. Aouadi, P. Basnyat, Y. Zhang, Q. Ge, P. Filip,
    Grain boundary sliding mechanisms in ZrN-Ag, ZrN-Au, and ZrN-Pd nanocomposite films,
    Applied Physics Letters 88 (2006) 021902 ( abstract )
  10. N. T. S. Lee, V. B. C. Tan, and K. M. Lim,
    First-principles calculations of structural and mechanical properties of Cu6Sn5,
    Applied Physics Letters 88 (2006) 031913 ( abstract )
  11. Y. P. Zhang, K. S. Yong, H. S. O. Chan, G. Q. Xu, X. S. Wang,
    Formation of copper clusters on a thiophene mediated Si(111)-(7×7) surface via molecular anchors,
    Applied Physics Letters 88 (2006) 123106 ( abstract )
  12. S. J. Wang et al.,
    Effect of nitrogen incorporation on the electronic structure and thermal stability of HfO2 gate dielectric,
    Applied Physics Letters 88 (2006) 192103 ( abstract )
  13. Zhenghao Gan et al.,
    Effect of electron beam treatment on adhesion of Ta/polymeric low-k interface,
    Applied Physics Letters 88 (2006) 233510 ( abstract )
  14. K. Xiong, J. Robertson, S. J. Clark,
    Defect states in the high-dielectric-constant gate oxide LaAlO3,
    Applied Physics Letters 89 (2006) 022907 ( abstract )
  15. Max Petersen and Yakov Roizin,
    Density functional theory study of deep traps in silicon nitride memories,
    Applied Physics Letters 89 (2006) 053511 ( abstract )
  16. Z. H. Guo, X. H. Yan, Y. R. Yang,
    Effects of radial strain on the desorption of hydrogen from the surface of palladium-doped carbon nanotubes,
    Applied Physics Letters 89 (2006) 083104 ( abstract )
  17. Julong He et al.,
    Predicting hardness of dense C3N4 polymorphs,
    Applied Physics Letters 89 (2006) 101906 ( abstract )
  18. N. T. S. Lee, V. B. C. Tan, and K. M. Limp,
    Structural and mechanical properties of Sn-based intermetallics from ab initio calculations,
    Applied Physics Letters 89 (2006) 141908 ( abstract )
  19. Huiyang Gou, Li Hou, Jingwu Zhang, Guifang Sun, Lihua Gao, and Faming Gao,
    Theoretical hardness of PtN2 with pyrite structure,
    Applied Physics Letters 89 (2006) 141910 ( abstract )
  20. H. Y. Huang, W. Y. Chu, Y. J. Su, J. X. Li, L. J. Qiao, S. Q. Shi,
    Experiment and first principles investigation on the hydrogen-hindered phase transition of ferroelectric ceramics,
    Applied Physics Letters 89 (2006) 142904 ( abstract )
  21. K. Tse and J. Robertson,
    Defect passivation in HfO2 gate oxide by fluorine,
    Applied Physics Letters 89 (2006) 142914 ( abstract )
  22. Yanfeng Han, Yongbing Dai, Da Shu, Jun Wang, and Baode Sun,
    First-principles calculations on the stability of Al/TiB2 interface,
    Applied Physics Letters 89 (2006) 144107 ( abstract )
  23. Ming Xu et al.,
    Optical properties of cubic Ti3N4, Zr3N4, and Hf3N4,
    Applied Physics Letters 89 (2006) 151908 ( abstract )
  24. Jian Sun et al.,
    Chalcopyrite polymorph for superhard BC2N,
    Applied Physics Letters 89 (2006) 151911 ( abstract )
  25. Wei Chen, Qing-Qing Sun, Shi-Jin Ding, David Wei Zhang, and Li-Kang Wang,
    First principles calculations of oxygen vacancy passivation by fluorine in hafnium oxide,
    Applied Physics Letters 89 (2006) 152904 ( abstract )
  26. Fangdan Jiang and Jiayou Feng,
    First principles calculation on polytypes of ordered defect compound CuIn5Se8,
    Applied Physics Letters 89 (2006) 221920 ( abstract )
  27. Jie Chen, Yan Li, Jiaxiang Shang, and Huibin Xu,
    First principles calculations on martensitic transformation and phase instability of Ni–Mn–Ga high temperature shape memory alloys,
    Applied Physics Letters 89 (2006) 231921 ( abstract )
  28. Y. Y. Mi et al.,
    Effect of nitrogen doping on optical properties and electronic structures of SrTiO3 films,
    Applied Physics Letters 89 (2006) 231922 ( abstract )
  29. Jianming Hu, Wendan Cheng, Shuping Huang, Dongsheng Wu, and Zhi Xie,
    First-principles modeling of nonlinear optical properties of C3N4 polymorphs,
    Applied Physics Letters 89 (2006) 261117 ( abstract )
  30. Vlad Stolojan, Yann Tison, Guan Yow Chen, and Ravi Silva,
    Controlled Growth-Reversal of Catalytic Carbon Nanotubes under Electron-Beam Irradiation,
    Nano Letters 6 (2006) 1837–1841 ( abstract )
  31. Li Ma, Jijun Zhao, Jianguang Wang, Baolin Wang, and Guanghou Wang,
    Lowest-energy endohedral fullerene structures of SiN (30 ≤ N ≤ 39) clusters by density functional calculations,
    Physical Review A 73 (2006) 063203 ( abstract )
  32. N. D. Drummond and R. J. Needs,
    Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon,
    Physical Review B 73 (2006) 024107 ( abstract )
  33. Yuan Xu Wang, Masao Arai, Taizo Sasaki, and Chun Lei Wang,
    First-principles study of the (001) surface of cubic CaTiO3,
    Physical Review B 73 (2006) 0354110 ( abstract )
  34. Hui Pan, Yuan Ping Feng, and Jian Yi Lin,
    First-principles study of optical spectra of single-wall BC2N nanotubes,
    Physical Review B 73 (2006) 035420 ( abstract )
  35. Jian Sun et al.,
    First-principles study of electronic structure and optical properties of heterodiamond BC2N,
    Physical Review B 73 (2006) 045108 ( abstract )
  36. A. Cazacu, S. Murphy, and I. V. Shvets,
    Epitaxial growth of ultrathin Cr films on Mo(110) at elevated temperature,
    Physical Review B 73 (2006) 045413 ( abstract )
  37. P. W. Peacock, K. Xiong, K. Tse, and J. Robertson,
    Bonding and interface states of Si:HfO2 and Si:ZrO2 interfaces,
    Physical Review B 73 (2006) 075328 ( abstract )
  38. T. Zhang, S. Zhang, Q. Chen, and L.-M. Peng,
    Metastability of single-bonded cubic-gauche structure of N under ambient pressure,
    Physical Review B 73 (2006) 094105 ( abstract )
  39. Xiaoju Guo et al.,
    Bond ionicities and hardness of B13C2-like structured ByX crystals (X=C,N,O,P,As),
    Physical Review B 73 (2006) 104115 ( abstract )
  40. Michael C. Gibson, Stuart Brand, and Stewart J. Clark,
    Screened-exchange stress tensor in density functional theory,
    Physical Review B 73 (2006) 125120 ( abstract )
  41. Jingyang Wang, Yanchun Zhou, Zhijun Lin, Ting Liao, and Ling Feng He,
    First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5,
    Physical Review B 73 (2006) 134107 ( abstract )
  42. Keith Refson, Paul R. Tulip and Stewart J. Clark,
    Variational density-functional perturbation theory for dielectrics and lattice dynamics,
    Physical Review B 73 (2006) 155114 ( abstract )
  43. Yingxiang Cai, Songtao Wu, Rui Xu, and Jie Yu,
    Pressure-induced phase transition and its atomistic mechanism in BeO: A theoretical calculation,
    Physical Review B 73 (2006) 184104 ( abstract )
  44. W. Liu, J. C. Li, W. T. Zheng, and Q. Jiang,
    NiAl(110)/Cr(110) interface: A density functional theory study,
    Physical Review B 73 (2006) 205421 ( abstract )
  45. Ting Liao, Jingyang Wang, and Yanchun Zhou,
    Deformation modes and ideal strengths of ternary layered Ti2AlC and Ti2AlN from first-principles calculations,
    Physical Review B 73 (2006) 214109 ( abstract )
  46. Qianku Hu et al.,
    First-principles studies of structural and electronic properties of hexagonal BC5,
    Physical Review B 73 (2006) 214116 ( abstract )
  47. N. L. Abraham and M. I. J. Probert,
    A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction,
    Physical Review B 73 (2006) 224104 ( abstract )
  48. Koji Moriguchi and Masaaki Igarashi,
    Correlation between lattice-strain energetics and melting properties: Molecular dynamics and lattice dynamics using EAM models of Al,
    Physical Review B 74 (2006) 024111 ( abstract )
  49. Xiaojiao San, Yanming Ma, Tian Cui, Wenjiong He, Bai Han, Bingbing Liu, and Guangtian Zou,
    Pressure-induced magnetic transition in metallic nickel hydrides by ab initio pseudopotential plane-wave calculations,
    Physical Review B 74 (2006) 052405 ( abstract )
  50. P. R. Tulip and S. J. Clark,
    Lattice dynamical and dielectric properties of L-amino acids,
    Physical Review B 74 (2006) 064301 ( abstract )
  51. A. Demkov,
    Thermodynamic stability and band alignment at a metal-high-k dielectric interface,
    Physical Review B 74 (2006) 085310 ( abstract )
  52. Keith Niedfeldt, Peter Nordlander, and Emily A. Carter,
    Mechanism of enhanced broadening of the ionization level of Li outside transition metal surfaces,
    Physical Review B 74 (2006) 115109 ( abstract )
  53. Chang-Zeng Fan et al.,
    Potential superhard osmium dinitride with fluorite and pyrite structure: First-principles calculations,
    Physical Review B 74 (2006) 125118 ( abstract )
  54. G. Zheng, S. J. Clark, S. Brand, and R. A. Abram,
    Lattice dynamics of polyaniline and poly(p-pyridyl vinyline): First-principles determination,
    Physical Review B 74 (2006) 165210 ( abstract )
  55. Ting Liao, Jingyang Wang, and Yanchun Zhou,
    Atomistic deformation modes and intrinsic brittleness of Al4SiC4: A first-principles investigation,
    Physical Review B 74 (2006) 174112 ( abstract )
  56. Yongqing Cai, Litong Zhang, Qingfeng Zeng, Laifei Cheng, and Yongdong Xu,
    First-principles study of vibrational and dielectric properties of β-Si3N4,
    Physical Review B 74 (2006) 174301 ( abstract )
  57. Lijun Zhang, Yu Xie, Tian Cui, Yan Li, Zhi He, Yanming Ma, and Guangtian Zou,
    Pressure-induced enhancement of electron-phonon coupling in superconducting CaC6 from first principles,
    Physical Review B 74 (2006) 184519 ( abstract )
  58. C. Eames, C. Bonet, M. I. J. Probert, S. P. Tear, E. W. Perkins,
    STM and ab initio study of holmium nanowires on a Ge(111) surface,
    Physical Review B 74 (2006) 193318 ( abstract )
  59. Douglas L. Irving, Susan B. Sinnott, Richard L. Wood,
    Relative stabilities of Ag multilayers on GaAs and GaSb determined from ab initio calculations,
    Physical Review B 74 (2006) 195403 ( abstract )
  60. Yingxiang Cai, Songtao Wu, Jie Yu, Rui Xu,
    Structural stability and phase-transition mechanism of MgTe under pressure,
    Physical Review B 74 (2006) 214112 ( abstract )
  61. J. Graetz, S. Chaudhuri, Y. Lee, T. Vogt, J. T. Muckerman, and J. J. Reilly,
    Pressure-induced structural and electronic changes in α-AlH3,
    Physical Review B 74 (2006) 214114 ( abstract )
  62. Xianfeng Hao et al.,
    Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study,
    Physical Review B 74 (2006) 224112 ( abstract )
  63. Chris Knight, Sherwin J. Singer, Jer-Lai Kuo, Tomas K. Hirsch, Lars Ojamäe and Michael L. Klein,
    Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions,
    Physical Review E 73 (2006) 056113 ( abstract )
  64. S.-P. Huang et al.,
    First-principles calculations of band structures and dynamic optical properties of CsCdBr3 and RbCdI3·H2O crystals,
    Journal of Applied Physics 99 (2006) 013516 ( abstract )
  65. K. Xiong, J. Robertson, S. J. Clark,
    Passivation of oxygen vacancy states in HfO2 by nitrogen,
    Journal of Applied Physics 99 (2006) 044105 ( abstract )
  66. S. M. Aouadi,
    Structural and mechanical properties of TaZrN films: Experimental and ab initio studies,
    Journal of Applied Physics 99 (2006) 053507 ( abstract )
  67. J. Choi, R. Puthenkovilakam, and J. P. Chang,
    Effect of nitrogen on the electronic properties of hafnium oxynitrides,
    Journal of Applied Physics 99 (2006) 053705 ( abstract )
  68. J. W. Zwanziger et al.,
    Residual internal stress in partially crystallized photothermorefractive glass: Evaluation by nuclear magnetic resonance spectroscopy and first principles calculations,
    Journal of Applied Physics 99 (2006) 083511 ( abstract )
  69. Yuri Bonder and Chumin Wang,
    A first-principles model of birefringent porous silicon,
    Journal of Applied Physics 100 (2006) 044319 ( abstract )
  70. Koon-Yiu Tse and John Robertson,
    Interfacial atomic structures, energetics and band offsets of Ge:ZrO2 interfaces,
    Journal of Applied Physics 100 (2006) 093713 ( abstract )
  71. Ting Liao, Jingyang Wang and Yanchun Zhou,
    Superior mechanical properties of Nb2AsC to those of other layered ternary carbides: a first-principles study,
    J. Phys.: Condens. Matter 18 (2006) L527–L533 ( abstract )
  72. Hua Geng, Shiwei Yin, Xia Yang, Zhigang Shuai and Banggui Liu,
    Geometric and electronic structures of the boron-doped photocatalyst TiO2,
    J. Phys.: Condens. Matter 18 (2006) 87–96 ( abstract )
  73. S M Aouadi, Y Zhang, P Basnyat, S Stadler, P Filip, M Williams, J N Hilfiker, N Singh and J A Woollam,
    Physical and chemical properties of sputter-deposited TaCxNy films,
    J. Phys.: Condens. Matter 18 (2006) 1977–1986 ( abstract )
  74. M C Hickey, A Husmann, S N Holmes and G A C Jones,
    Fermi surfaces and electronic structure of the Heusler alloy Co2TiSn,
    J. Phys.: Condens. Matter 18 (2006) 2897–2903 ( abstract )
  75. V Timon, S Brand, S J Clark and R A Abram,
    Molecular dynamics calculations of the thermal expansion properties and melting points of Si and Ge,
    J. Phys.: Condens. Matter 18 (2006) 3489–3498 ( abstract )
  76. Yanfeng Han, Yongbing Dai, Da Shu, Jun Wang and Baode Sun,
    First-principles study of TiB2(0001) surfaces,
    J. Phys.: Condens. Matter 18 (2006) 4197–4205 ( abstract )
  77. Y Kong, L T Kong and B X Liu,
    First-principles calculations of the structural stability and magnetic property of the metastable phases in the equilibrium immiscible Co–Au system,
    J. Phys.: Condens. Matter 18 (2006) 4345–4353 ( abstract )
  78. X D Dai, Y Kong, J H Li and B X Liu,
    Extended Finnis–Sinclair potential for bcc and fcc metals and alloys,
    J. Phys.: Condens. Matter 18 (2006) 4527–4542 ( abstract )
  79. S Sonoda et al.,
    Coexistence of Mn2+ and Mn3+ in ferromagnetic GaMnN,
    J. Phys.: Condens. Matter 18 (2006) 4615–4621 ( abstract )
  80. Jinyu Zhang, Yoshio Ashizawa and Hideki Oka,
    First principles study of As-vacancy interaction and the ring mechanism of diffusion in the presence of Ge in Si,
    J. Phys.: Condens. Matter 18 (2006) 4879–4886 ( abstract )
  81. H Pan, Y P Feng and J Y Lin,
    Ab initio study of F- and Cl-functionalized single wall carbon nanotubes,
    J. Phys.: Condens. Matter 18 (2006) 5175–5184 ( abstract )
  82. S-P Huang, D-S Wu, J Shen, W-D Cheng, Y-Z Lan, F-F Li, H Zhang and Y-J Gong,
    Ab initio characterization of the electronic and optical properties of a new IR nonlinear optical crystal: K3V5O14,
    J. Phys.: Condens. Matter 18 (2006) 5535–5544 ( abstract )
  83. Ting Liao, Jingyang Wang and Yanchun Zhou,
    Basal-plane slip systems and polymorphic phase transformation in Ti2AlC and Ti2AlN: a first-principles study>,
    J. Phys.: Condens. Matter 18 (2006) 6183–6192 ( abstract )
  84. Paul Erhart et al.,
    Analytic bond-order potential for atomistic simulations of zinc oxide,
    J. Phys.: Condens. Matter 18 (2006) 6585–6605 ( abstract )
  85. Z Xie, W-D Cheng, D-S Wu, Y-Z Lan, S-P Huang, J-M Hu and J Shen,
    Ab initio study of ferromagnetic semiconductor Ge1-xMnxTe,
    J. Phys.: Condens. Matter 18 (2006) 7171–7178 ( abstract )
  86. W C Wang, Y X Shen, J H Li, X Y Li and B X Liu,
    Formation and structural transformation of the nonequilibrium phases in the Ru–Ta system induced by ion beam mixing,
    J. Phys.: Condens. Matter 18 (2006) 9911–9916 ( abstract )
  87. J. Schreuer et al.,
    Crystal growth and elastic properties of orthorhombic Bi2Ga4O9,
    J. Phys.: Condens. Matter 18 (2006) 10977–10988 ( abstract )
  88. Leonore Wiehl et al.,
    Structural and magnetic properties of betaine adducts with transition metals: I. ((CH3)3NCH2COO)3MnMCl4 with M = Mn2+, Co2+, Zn2+,
    J. Phys.: Condens. Matter 18 (2006) 11067–11079 ( abstract )
  89. S M Aouadi et al.,
    Vacuum ultra-violet spectroscopic ellipsometry study of single- and multi-phase nitride protective films,
    J. Phys.: Condens. Matter 18 (2006) S1691–S1701 ( abstract )
  90. L Liu et al.,
    Phase Transition Mechanism in KIO3 Single Crystals,
    J. Phys.: Conf. Ser. 28 (2006) 105–109 ( abstract )
  91. Dongsheng Xu et al.,
    Point defects and mechanical behavior of titanium alloys and intermetallic compounds,
    J. Phys.: Conf. Ser. 29 (2006) 220–227 ( abstract )
  92. Peter Broqvist and Henrik Grönbeck,
    Effects of the metal in the adsorption of NO2 on platinum supported BaO films,
    Surface Science 600 (2006) L214–L218 ( abstract )
  93. G. Jones, S.J. Jenkins and D.A. King,
    Hydrogen bonds at metal surfaces: Universal scaling and quantification of substrate effects,
    Surface Science 600 (2006) L224–L228 ( abstract )
  94. N. Berdunov, G. Mariotto, K. Balakrishnan, S. Murphy and I.V. Shvets,
    Oxide templates for self-assembling arrays of metal nanoclusters,
    Surface Science 600 (2006) L287–L290 ( abstract )
  95. Keith Niedfeldt, Emily A. Carter and Peter Nordlander,
    Influence of surface band gaps on the lifetimes of charge transfer states,
    Surface Science 600 (2006) L291–L295 ( abstract )
  96. W. Liu, X. Liu, W.T. Zheng and Q. Jiang,
    Surface energies of several ceramics with NaCl structure,
    Surface Science 600 (2006) 257–264 ( abstract )
  97. M.J. Harrison, D.P. Woodruff, J. Robinson,
    Density functional theory investigation of CN on Cu(111), Ni(111) and Ni(100),
    Surface Science 600 (2006) 340–347 ( abstract )
  98. S.J. Jenkins,
    Dissociative adsorption and adsorbate-induced reconstruction on Fe{211},
    Surface Science 600 (2006) 1431–1438 ( abstract )
  99. M.J. Harrison, D.P. Woodruff, and J. Robinson,
    Density functional theory investigation of the structure of SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1),
    Surface Science 600 (2006) 1827–1836 ( abstract )
  100. G. Jones, L.B. Jones, F. Thibault-Starzyk, E.A. Seddon, R. Raval, S.J. Jenkins and G. Held,
    The local adsorption geometry and electronic structure of alanine on Cu{1 1 0},
    Surface Science 600 (2006) 1924–1935 ( abstract )
  101. Aslıhan Sümer, Mine A. Gülmen, and A. Erhan Aksoylu,
    A theoretical investigation on Pt3Sn(1 0 2) surface alloy and CO–Pt3Sn(1 0 2) system,
    Surface Science 600 (2006) 2026–2039 ( abstract )
  102. Victor A. Ranea, Edgar A. Bea, Eduardo E. Mola, and Ronald Imbihl,
    NO adsorption and diffusion on unreconstructed Pt{1 0 0} surface. A density functional theory investigation,
    Surface Science 600 (2006) 2663–2669 ( abstract )
  103. Sheng-Guang Wang, Dong-Bo Cao, Yong-Wang Li, Jianguo Wang and Haijun Jiao,
    CH4 dissociation on Ni surfaces: Density functional theory study,
    Surface Science 600 (2006) 3226–3234 ( abstract )
  104. Mine A. Gülmen, Aslıhan Sümer and A. Erhan Aksoylu,
    Adsorption properties of CO on low-index Pt3Sn surfaces,
    Surface Science 600 (2006) 4909–4921 ( abstract )
  105. Tao Wang, Soon-Young Oh, Won-Jae Lee, Yong-Jin Kim and Hi-Deok Lee,
    Ab initio comparative study of C54 and C49 TiSi2 surfaces,
    Applied Surface Science 252 (2006) 4943–4950 ( abstract )
  106. Jing Lu et al.,
    Selective Interaction of Large or Charge-Transfer Aromatic Molecules with Metallic Single-Wall Carbon Nanotubes: Critical Role of the Molecular Size and Orientation,
    J. Am. Chem. Soc. 128 (2006) 5114–5118 ( abstract )
  107. Fang Kong, Shu-Ping Huang, Zhong-Ming Sun, Jiang-Gao Mao, and Wen-Dan Cheng,
    Se2(B2O7): A New Type of Second-Order NLO Material,
    J. Am. Chem. Soc. 128 (2006) 7750–7751 ( abstract )
  108. Andrew M. Fogg, James Meldrum, George R. Darling, John B. Claridge, and Matthew J. Rosseinsky,
    Chemical Control of Electronic Structure and Superconductivity in Layered Borides and Borocarbides: Understanding the Absence of Superconductivity in LixBC,
    J. Am. Chem. Soc. 128 (2006) 10043–10053 ( abstract )
  109. Santanu Chaudhuri, Jason Graetz, Alex Ignatov, James J. Reilly, and James T. Muckerman,
    Understanding the Role of Ti in Reversible Hydrogen Storage as Sodium Alanate: A Combined Experimental and Density Functional Theoretical Approach,
    J. Am. Chem. Soc. 128 (2006) 11404–11415 ( abstract )
  110. Pablo Palacios, Perla Wahnón, Sara Pizzinato and José Conesa,
    Energetics of formation of TiGa3As4 and TiGa3P4 intermediate band materials,
    Journal of Chemical Physics 124 (2006) 014711 ( abstract )
  111. Paul Crawford and P. Hu,
    The importance of hydrogen's potential-energy surface and the strength of the forming R–H bond in surface hydrogenation reactions,
    Journal of Chemical Physics 124 (2006) 044705 ( abstract )
  112. Ping Liu, James T. Muckerman, and Radoslav R. Adzic,
    Adsorption of platinum on the stoichiometric RuO2(110) surface,
    Journal of Chemical Physics 124 (2006) 141101 ( abstract )
  113. Jaehoon Jung and Young-Kyu Han,
    Structure and stability of Al13Hn (n=1–13) clusters: Exceptional stability of Al13H13,
    Journal of Chemical Physics 125 (2006) 064306 ( abstract )
  114. M. M. Siddick, G. J. Ackland, and C. A. Morrison,
    Constrained dynamics and extraction of normal modes from ab initio molecular dynamics: Application to ammonia,
    Journal of Chemical Physics 125 (2006) 064707 ( abstract )
  115. Nico Zobel and Frank Behrendt,
    Activation energy for hydrogen abstraction from methane over Li-doped MgO: A density functional theory study,
    Journal of Chemical Physics 125 (2006) 074715 ( abstract )
  116. Robert J. Heaton, Paul A. Madden, Stewart J. Clark, Sandro Jahn,
    Condensed phase ionic polarizabilities from plane wave density functional theory calculations,
    Journal of Chemical Physics 125 (2006) 144104 ( abstract )
  117. Andreas Mattsson, Michael Leideborg, Karin Larsson, Gunnar Westin, and Lars Österlund,
    Adsorption and Solar Light Decomposition of Acetone on Anatase TiO2 and Niobium Doped TiO2 Thin Films,
    J. Phys. Chem. B 110 (2006) 1210–1220 ( abstract )
  118. Mingyong Sun, Alan E. Nelson, and John Adjaye,
    Examination of Spinel and Nonspinel Structural Models for γ-Al2O3 by DFT and Rietveld Refinement Simulations,
    J. Phys. Chem. B 110 (2006) 2310–2317 ( abstract )
  119. H. P. Xiang, X. J. Liu, Z. J. Wu, and J. Meng,
    Influence of Mn-O-Mn Bond Angle on the Magnetic and Electronic Properties in YBaMn2O5,
    J. Phys. Chem. B 110 (2006) 2606–2610 ( abstract )
  120. Jing Lu et al.,
    Evolution of the Electronic Properties of Metallic Single-Walled Carbon Nanotubes with the Degree of CCl2 Covalent Functionalization,
    J. Phys. Chem. B 110 (2006) 5655–5658 ( abstract )
  121. Raúl Oviedo-Roa, José-Manuel Martínez-Magadán, and Francesc Illas,
    Correlation between Electronic Properties and Hydrodesulfurization Activity of 4d-Transition-Metal Sulfides,
    J. Phys. Chem. B 110 (2006) 7951–7956 ( abstract )
  122. Sheng-Guang Wang, Dong-Bo Cao, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,
    CO2 Reforming of CH4 on Ni(111): A Density Functional Theory Calculation,
    J. Phys. Chem. B 110 (2006) 9976–9983 ( abstract )
  123. Weifeng Yao and Jinhua Ye,
    Photophysical and Photocatalytic Properties of Ca1-xBixVxMo1-xO4 Solid Solutions,
    J. Phys. Chem. B 110 (2006) 11188–11195 ( abstract )
  124. Robert J. Heaton, Richard Brookes, Paul A. Madden, Mathieu Salanne, Christian Simon, and Pierre Turq,
    A First-Principles Description of Liquid BeF2 and Its Mixtures with LiF: 1. Potential Development and Pure BeF2,
    J. Phys. Chem. B 110 (2006) 11454–11460 ( abstract )
  125. Shuxin Ouyang, Haitao Zhang, Dunfang Li, Tao Yu, Jinhua Ye, and Zhigang Zou,
    Electronic Structure and Photocatalytic Characterization of a Novel Photocatalyst AgAlO2,
    J. Phys. Chem. B 110 (2006) 11677–11682 ( abstract )
  126. M. A. Petersen, S. J. Jenkins, and D. A. King,
    Ridge-Bridge Adsorption of Molecular Oxygen on Pt{110}(1 × 2) from First Principles,
    J. Phys. Chem. B 110 (2006) 11962–11970 ( abstract )
  127. Eva Zurek, Chris J. Pickard, Brian Walczak, and Jochen Autschbach,
    Density Functional Study of the 13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes,
    J. Phys. Chem. B 110 (2006) 11995–120040 ( abstract )
  128. Yusuke Ohta, Akimitsu Demura, Takuya Okamoto, Haruko Hitomi, and Masataka Nagaoka,
    The Body-Centered Cubic Structure of Methyllithium Tetramer Crystal: Staggered Methyl Conformation by Electrostatic Stabilization via Intratetramer Multipolarization,
    J. Phys. Chem. B 110 (2006) 12640–12644 ( abstract )
  129. Zhen Zhou et al.,
    Comparative Study of Hydrogen Adsorption on Carbon and BN Nanotubes,
    J. Phys. Chem. B 110 (2006) 13363–13369 ( abstract )
  130. Dong-Mei Huang, Dong-Bo Cao, Yong-Wang Li, and Haijun Jiao,
    Density Function Theory Study of CO Adsorption on Fe3O4(111) Surface,
    J. Phys. Chem. B 110 (2006) 13920–13925 ( abstract )
  131. Lin Lai et al.,
    Structural and Electronic Properties of Fluorinated Boron Nitride Nanotubes,
    J. Phys. Chem. B 110 (2006) 14092–14097 ( abstract )
  132. Monica Tutuianu, Oliver R. Inderwildi, Wolfgang G. Bessler, and Jürgen Warnatz,
    Competitive Adsorption of NO, NO2, CO2, and H2O on BaO(100): A Quantum Chemical Study,
    J. Phys. Chem. B 110 (2006) 17484–17492 ( abstract )
  133. FengHui Tian and ChengBu Liu,
    DFT Description on Electronic Structure and Optical Absorption Properties of Anionic S-Doped Anatase TiO2,
    J. Phys. Chem. B 110 (2006) 17866–17871 ( abstract )
  134. Mingwei Jing et al.,
    Anisotropic and Passivation-Dependent Quantum Confinement Effects in Germanium Nanowires: A Comparison with Silicon Nanowires,
    J. Phys. Chem. B 110 (2006) 18332–18337 ( abstract )
  135. Marjorie Bertolus and Mireille Defranceschi,
    Toward the Comparison of Rare Earth Element and Actinide Behavior in Materials: A Computational Study of Ce- and U-Bearing Britholites,
    J. Phys. Chem. B 110 (2006) 19226–19232 ( abstract )
  136. J. W. Zwanziger, J. L. Shaw, U. Werner-Zwanziger, and B. G. Aitken,
    A Neutron Scattering and Nuclear Magnetic Resonance Study of the Structure of GeO2-P2O5 Glasses,
    J. Phys. Chem. B 110 (2006) 20123–201282 ( abstract )
  137. L. Truflandier, M. Paris, C. Payen, and F. Boucher,
    First-Principles Calculations within Periodic Boundary Conditions of the NMR Shielding Tensor for a Transition Metal Nucleus in a Solid State System: The Example of 51V in AlVO4,
    J. Phys. Chem. B 110 (2006) 21403–21407 ( abstract )
  138. Z. X. Guo, J. W. Ding, Y. Xiao, and Y. L. Mao,
    Lattice Dynamics of Carbon Chain Inside a Carbon Nanotube,
    J. Phys. Chem. B 110 (2006) 21803–21807 ( abstract )
  139. Jun Ren, Chun-Fang Huo, Xiao-Dong Wen, Zhi Cao, Jianguo Wang, Yong-Wang Li, and Haijun Jiao,
    Thiophene Adsorption and Activation on MoP(001), γ-Mo2N(100), and Ni2P(001): Density Functional Theory Studies,
    J. Phys. Chem. B 110 (2006) 22563–22569 ( abstract )
  140. Jyh Shing Lin, Wen-Chi Chou, Shao-Yu Lu, Geng-Jya Jang, Bo-Rong Tseng, and Yung-Ting Li,
    Density Functional Study of the Interfacial Electron Transfer Pathway for Monolayer-Adsorbed InN on the TiO2 Anatase (101) Surface,
    J. Phys. Chem. B 110 (2006) 23460–23466 ( abstract )
  141. H.L. Yu, G.W. Yang, Y. Xiao, X.H. Yan, Y.L. Mao, Y.R. Yang, Y. Zhang,
    Lattice dynamics of single-bonded cubic nitrogen,
    Chemical Physics Letters 417 (2006) 272–276 ( abstract )
  142. W.F. Zhang, Junwang Tang, Jinhua Ye,
    Photoluminescence and photocatalytic properties of SrSnO3 perovskite,
    Chemical Physics Letters 418 (2006) 174–178 ( abstract )
  143. H.L. Yu, G.W. Yang, Y. Xiao and Y.L. Mao,
    Band structure and optical properties of single-bonded cubic nitrogen: A first-principle study,
    Chemical Physics Letters 419 (2006) 450–453 ( abstract )
  144. Mingce Long, Weimin Cai, Zhengpeng Wang, Guangzeng Liu,
    Correlation of electronic structures and crystal structures with photocatalytic properties of undoped, N-doped and I-doped TiO2,
    Chemical Physics Letters 420 (2006) 71–76 ( abstract )
  145. Yanhong Hu, Douglas L. Irving and Susan B. Sinnott,
    Ion deposition induced modification of carbon nanopeapods: A computational study,
    Chemical Physics Letters 422 (2006) 137–141 ( abstract )
  146. Zhi Jia and Jun-Qian Li,
    Density functional study of CO oxidation on Pt and PtMo,
    Chemical Physics Letters 424 (2006) 111–114 ( abstract )
  147. Gareth A. Tribello and Ben Slater,
    Proton ordering energetics in ice phases,
    Chemical Physics Letters 425 (2006) 246–250 ( abstract )
  148. J.M. Henriques, E.W.S. Caetano, V.N. Freire, J.A.P. da Costa and E.L. Albuquerque,
    Structural and electronic properties of CaSiO3 triclinic,
    Chemical Physics Letters 427 (2006) 113–116 ( abstract )
  149. W.F. Perger, Jijun Zhao, J.M. Winey and Y.M. Gupta,
    First-principles study of pentaerythritol tetranitrate single crystals under high pressure: Vibrational properties,
    Chemical Physics Letters 428 (2006) 394–399 ( abstract )
  150. S.K. Medeiros, E.L. Albuquerque, F.F. Maia, Jr., E.W.S. Caetano and V.N. Freire,
    Structural, electronic, and optical properties of CaCO3 aragonite ,
    Chemical Physics Letters 430 (2006) 293–296 ( abstract )
  151. Lars Ojamäe, Christian Aulin, Henrik Pedersen, Per-Olov Käll,
    IR and quantum-chemical studies of carboxylic acid and glycine adsorption on rutile TiO2 nanoparticles,
    Journal of Colloid and Interface Science 296 (2006) 71–78 ( abstract )
  152. Zhi Gen Yua, Hao Gong, Ping Wu,
    Lattice dynamics and electrical properties of wurtzite ZnO determined by a density functional theory method,
    Journal of Crystal Growth 287 (2006) 199–203 ( abstract )
  153. J. Santoyo-Salazara, G. Gonzalez, J.A. Ascencio, J. Tartaj-Salvador, J.A. Chavez-Carvayar,
    Novel yttria-stabilised zirconia–alumina tetragonal phase obtained by co-precipitation,
    Journal of Crystal Growth 290 (2006) 307–312 ( abstract )
  154. C.T. Chen, L. Bai, Z.Z. Wang and R.K. Li,
    Development of new NLO crystals for UV and IR applications,
    Journal of Crystal Growth 292 (2006) 169–178 ( abstract )
  155. Colin L. Freeman, Frederik Claeyssens, Neil L. Allan, and John H. Harding,
    Thin films of würtzite materials—AlN vs. AlP,
    Journal of Crystal Growth 294 (2006) 111–117 ( abstract )
  156. Dunfang Li, Jing Zheng, Zhigang Zou,
    Band structure and photocatalytic properties of perovskite-type compound Ca2NiWO6 for water splitting,
    Journal of Physics and Chemistry of Solids 67 (2006) 801–806 ( abstract )
  157. Piotr Pietrzyk, Filip Zasada, Witold Piskorz, Andrzej Kotarba and Zbigniew Sojka,
    Computational spectroscopy and DFT investigations into nitrogen and oxygen bond breaking and bond making processes in model deNOx and deN2O reactions,
    Catalysis Today 119 (2006) 219–227 ( abstract )
  158. V. Arca, A. Boscolo Boscoletto, N. Fracasso, L. Meda, G. Ranghino,
    Epoxidation of propylene on Zn-treated TS-1 catalyst,
    Journal of Molecular Catalysis A 243 (2006) 264–277 ( abstract )
  159. Yoji Imai, Akio Watanabe,
    Calculation of electronic properties of SrSi2 within the framework of a band theory,
    Intermetallics 14 (2006) 666–671 ( abstract )
  160. Yoji Imai, Akio Watanabe,
    Electronic structures of semiconducting FeGa3, RuGa3, OsGa3, and RuIn3 with the CoGa3- or the FeGa3-type structure,
    Intermetallics 14 (2006) 722–728 ( abstract )
  161. Paul A. Madden, Robert Heaton, Andrés Aguado and Sandro Jahn,
    From first-principles to material properties,
    Journal of Molecular Structure 771 (2006) 9–18 ( abstract )
  162. Dasari L.V.K. Prasad and Eluvathingal D. Jemmis,
    Boron and MgB2 analogs of fullerenes and carbon nanotubes: A density functional theory study,
    Journal of Molecular Structure 771 (2006) 111–115 ( abstract )
  163. Juying Hou, Changcang Huang, Hanhui Zhang, Chaoyang Tu, Ruiqing Sun, Qiyu Yang,
    A new noncentrosymmetric tellurite: BaMo2Te2O111(H2O) with {Mo(1)Mo(2)O10}n spiral chains,
    Journal of Molecular Structure 785 (2006) 37–42 ( abstract )
  164. Abhijit Chatterjee,
    A reactivity index study to rationalize the effect of dopants on Brönsted and Lewis acidity occurring in MeAlPOs,
    Journal of Molecular Graphics and Modelling 24 (2006) 262–270 ( abstract )
  165. P.J. Hasnip, C.J. Pickard,
    Electronic energy minimisation with ultrasoft pseudopotentials,
    Computer Physics Communications 174 (2006) 24–29 ( abstract )
  166. Thorsten Homann, Urte Hotje, Michael Binnewies, Alexander Börger, Klaus-Dieter Becker, Thomas Bredow,
    Composition-dependent band gap in ZnSxSe1–x: a combined experimental and theoretical study,
    Solid State Sciences 8 (2006) 44–49 ( abstract )
  167. Laurence Lacroix-Orio, Monique Tillard, and Claude Belin,
    Synthesis, crystal and electronic structure of Li8Zn2Ge3, a compound displaying an open layered anionic network,
    Solid State Sciences 8 (2006) 208–215 ( abstract )
  168. Mengya Lv, Zhouwen Chen, Riping Liu,
    Ab initio study of electronic properties in polymorphs of compound Ti3SiC2 and Ti3GeC2,
    Materials Letters 60 (2006) 538–540 ( abstract )
  169. Mengya Lv, Zhouwen Chen and Riping Liu,
    Ab initio study of pressure-induced electronic band structure transition in Ge50Sn50 ordered alloy,
    Materials Letters 60 (2006) 1144–1146 ( abstract )
  170. L. Louail, O. Krachni, A. Bouguerra and F. Ali Sahraoui,
    Effect of pressure on structural and elastic properties of alkaline-earth oxide CaO,
    Materials Letters 60 (2006) 3153–3155 ( abstract )
  171. P. Peng, D.W. Zhou, J.S. Liu, R. Yang, Z.Q. Hu,
    First-principles study of the properties of Ni/Ni3Al interface doped with B or P,
    Materials Science and Engineering A 416 (2006) 169–175 ( abstract )
  172. D.W. Zhou, S.L. Li, R.A. Varin, P. Peng, J.S. Liu, F. Yang,
    Mechanical alloying and electronic simulations of 2Mg–Fe mixture powders for hydrogen storage,
    Materials Science and Engineering A 427 (2006) 306–315 ( abstract )
  173. Martin Reich, Udo Becker,
    First-principles calculations of the thermodynamic mixing properties of arsenic incorporation into pyrite and marcasite,
    Chemical Geology 225 (2006) 278–290 ( abstract )
  174. J. Robertson, K. Xiong, S.J. Clark,
    Band gaps and defect levels in functional oxides,
    Thin Solid Films 496 (2006) 1–7 ( abstract )
  175. Karin Larsson,
    CVD growth of cubic boron nitride: A theoretical/experimental approach,
    Thin Solid Films 515 (2006) 401–406 ( abstract )
  176. Z.W. Chen, M.Y. Lv, L.X. Li, Q. Wang, X.Y. Zhang and R.P. Liu,
    Theoretical investigations on electronic and optical properties of rock-salt gallium nitride,
    Thin Solid Films 515 (2006) 2433–2436 ( abstract )
  177. Yongchun Zhang et al.,
    Crystal structures of alkali-metal indium (III) phosphates of [M3In(PO4)2]n (M=K, n=10; M=Rb, n=2) compounds, and band structures and chemical bond properties of [Rb3In(PO4)2]2 crystal,
    Journal of Solid State Chemistry 179 (2006) 186–194 ( abstract )
  178. J. Zhu, W.-D. Cheng, D.-S. Wu, H. Zhang, Y.-J. Gong, H.-N. Tong,
    Structure, energy band, and optical properties of NaLa(PO3)4 crystal,
    Journal of Solid State Chemistry 179 (2006) 597–604 ( abstract )
  179. Liwu Zhang, Hongbo Fu, Chuan Zhang, Yongfa Zhu,
    Synthesis, characterization, and photocatalytic properties of InVO4 nanoparticles,
    Journal of Solid State Chemistry 179 (2006) 804–811 ( abstract )
  180. Zu-Fei Huang, Chun-Zhong Wang, Xing Meng, Deng-Pan Wang and Gang Chen,
    Effects of Al-doping on the stabilization of monoclinic LiMnO2,
    Journal of Solid State Chemistry 179 (2006) 1602–1609 ( abstract )
  181. Shuping Zhuo and Karl Sohlberg,
    Origin of stability of the high-temperature, low-pressure Rh2O3 III form of rhodium sesquioxide,
    Journal of Solid State Chemistry 179 (2006) 2126–2132 ( abstract )
  182. Jingyang Wang, Yanchun Zhou, Zhijun Lin and Ting Liao,
    Pressure-induced polymorphism in Al3BC3: A first-principles study ,
    Journal of Solid State Chemistry 179 (2006) 2739–2743 ( abstract )
  183. Zhen Zhou, Xueping Gao, Jie Yan, Deying Song,
    Doping effects of B and N on hydrogen adsorption in single-walled carbon nanotubes through density functional calculations,
    Carbon 44 (2006) 939–947 ( abstract )
  184. Z.H. Zhang, X.Y. Qi, J.K. Jian, X.F. Duan,
    Investigation on optical properties of ZnO nanowires by electron energy-loss spectroscopy,
    Micron 37 (2006) 229–233 ( abstract )
  185. J.W. Zwanziger, U. Werner-Zwanziger, J.L. Shaw, C. So,
    Stress, strain, and NMR,
    Solid State Nuclear Magnetic Resonance 29 (2006) 113–118 ( abstract )
  186. Changwei Gong, Yan Li, Yinong Wang and Dazhi Yang,
    Ab initio study for electronic and crystal structure of NiTi R-phase,
    Modelling Simul. Mater. Sci. Eng. 14 (2006) 33–39 ( abstract )
  187. A. Jenichen and C. Engler,
    Stability and band gaps of As-rich and N-rich GaAsN alloys: Density-functional supercell calculations,
    physica status solidi (b) 241 (2006) 1883–1895 ( abstract )
  188. Changlong Tan, Wei Cai, Jingchuan Zhu,
    First-principles study on the elastic properties and electronic structure of TiNi-based ternary shape memory alloys,
    physica status solidi (b) 243 (2006) R69–R71 ( abstract )
  189. J. Robertson, K. Xiong, S. J. Clark,
    Band structure of functional oxides by screened exchange and the weighted density approximation,
    physica status solidi (b) 243 (2006) 2054–2070 ( abstract )
  190. K. Xiong, J. Robertson, S. J. Clark,
    Defect energy states in high-K gate oxides,
    physica status solidi (b) 243 (2006) 2071–2080 ( abstract )
  191. J. Sloan et al.,
    Structural correlation of band-gap modifications induced in mercury telluride by dimensional constraint in single walled carbon nanotubes,
    physica status solidi (b) 243 (2006) 3257–3262 ( abstract )
  192. Johan M. Carlsson,
    Curvature and chirality dependence of the properties of point defects in nanotubes,
    physica status solidi (b) 243 (2006) 3452–3457 ( abstract )
  193. J. Vřešt’ál, J. Pinkas, A. Watson, A. Scott, J. Houserová, and A. Kroupa,
    Assessment of the thermodynamic properties and phase diagram of the Bi–Pd system,
    Calphad 30 (2006) 14–17 ( abstract )
  194. B. Andriyevsky, N. Esser, A. Patryn, C. Cobet, W. Ciepluch-Trojanek and M. Romanyuk,
    Band structure and UV optical spectra of TGS crystals in the range of 4–10 eV,
    Physica B 373 (2006) 328–333 ( abstract )
  195. Shuping Zhuo and Karl Sohlberg,
    Platinum dioxide phases: Relative thermodynamic stability and kinetics of inter-conversion from first-principles,
    Physica B 381 (2006) 12–19 ( abstract )
  196. Jian-Feng Jia, Hai-Shun Wu, and Haijun Jiao,
    The structure and electronic property of BN nanotube,
    Physica B 381 (2006) 90–95 ( abstract )
  197. C.Z. Fan, L.L. Sun, Y.X. Wang, R.P. Liu, S.Y. Zeng and W.K. Wang,
    First-principles study on the structural, elastic and electronic properties of platinum carbide,
    Physica B 381 (2006) 174–178 ( abstract )
  198. G.Y. Gao, K.L. Yao, Z.L. Liu, Y.L. Li, J.L. Jiang and Y.C. Li,
    Half-metallic ferromagnetism of Cr-doped rutile TiO2: A first-principles pseudopotential study,
    Physica B 382 (2006) 14–16 ( abstract )
  199. H.H. Farrell, Randall A. LaViolette and T.M. Lillo,
    Diatomic substitutionals in superconducting Nb(1−x)B2,
    Physica C 449 (2006) 1–8 ( abstract )
  200. Tao Geng and Ning Zhang,
    Electronic structure of the perovskite oxides La1–xSrxMnO3,
    Physics Letters A 351 (2006) 314–318 ( abstract )
  201. A. Bouhemadou and R. Khenata,
    Pseudo-potential calculations of structural and elastic properties of spinel oxides ZnX2O4 (X=Al, Ga, In) under pressure effect ,
    Physics Letters A 360 (2006) 339–343 ( abstract )
  202. Yu-chang Su, Jian Yan, Pu-tao Lu, and Ji-tao Su,
    Thermodynamic analysis and experimental research on Li intercalation reactions of the intermetallic compound Al2Cu,
    Solid State Ionics 177 (2006) 507–513 ( abstract )
  203. Robin K. Harris, S. A. Joyce, Chris J. Pickard, Sylvian Cadars and Lyndon Emsley,
    Assigning carbon-13 NMR spectra to crystal structures by the INADEQUATE pulse sequence and first principles computation: a case study of two forms of testosterone,
    Phys. Chem. Chem. Phys. 8 (2006) 137–143 ( abstract )
  204. Nicolas Mifsud, Benedicte Elena, Chris J. Pickard, Anne Lesage and Lyndon Emsley,
    Assigning powders to crystal structures by high-resolution 1H–1H double quantum and 1H–13C J-INEPT solid-state NMR spectroscopy and first principles computation. A case study of penicillin G,
    Phys. Chem. Chem. Phys. 8 (2006) 3418–3422 ( abstract )
  205. Sharon E. Ashbrook, Laurent Le Polles, Regis Gautier, Chris J. Pickard and Richard I. Walton,
    23Na multiple-quantum MAS NMR of the perovskites NaNbO3 and NaTaO3,
    Phys. Chem. Chem. Phys. 8 (2006) 3423–3431 ( abstract )
  206. C. K. Lin, Y. Luo, H. You, Z. Quan, J. Zhang, J. Fang, and J. Lin,
    Sol-Gel-Derived BPO4/Ba2+ as a New Efficient and Environmentally-Friendly Bluish-White Luminescent Material,
    Chem. Mater. 18 (2006) 458–464 ( abstract )
  207. Y. Y. Li, C. K. Lin, G. L. Zheng, Z. Y. Cheng, H. You, W. D. Wang, and J. Lin,
    Novel <110>–Oriented Organic–Inorganic Perovskite Compound Stabilized by N–(3–Aminopropyl)imidazole with Improved Optical Properties,
    Chem. Mater. 18 (2006) 3463–3469 ( abstract )
  208. R.J. Zhang, Y.M. Wang, D.M. Chen, R. Yang and K. Yang,
    First-principles calculations of LaNi4Al—H solid solution and hydrides,
    Acta Materialia 54 (2006) 465–472 ( abstract )
  209. Wojciech Grochala,
    On similarities and differences of the electronic structure for Cu(II)/O2− and Ag(II)/F1− infinite layer compounds,
    Scripta Materialia 55 (2006) 811–814 ( abstract )
  210. Zhang-Jing Zhang et al.,
    A New Type of Hybrid Magnetic Semiconductor Based upon Polymeric Iodoplumbate and Metal-Organic Complexes as Templates,
    Inorganic Chemistry 45 (2006) 1972–19773 ( abstract )
  211. Stewart F. Parker, Keith Refson, Kenneth P. J. Williams, Dale A. Braden, Bruce S. Hudson, and Klaus Yvon,
    Spectroscopic and Ab Initio Characterization of the [ReH9]2- Ion,
    Inorganic Chemistry 45 (2006) 10951–10957 ( abstract )
  212. S. A. Moggach, D. R. Allan, S. J. Clark, M. J. Gutmann, S. Parsons, C. R. Pulham and L. Sawyer,
    High-pressure polymorphism in L-cysteine: the crystal structures of L-cysteine-III and L-cysteine-IV,
    Acta Crystallographica B 62 (2006) 296–309 ( abstract )
  213. P. A. McGregor, D. R. Allan, S. Parsons and S. J. Clark,
    Hexamer formation in tertiary butyl alcohol (2–methyl–2–propanol, C4H10O),
    Acta Crystallographica B 62 (2006) 599–605 ( abstract )
  214. H. Chris Greenwell, William Jones, Peter V. Coveney and Stephen Stackhouse,
    On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective,
    Journal of Materials Chemistry 16 (2006) 708–723 ( abstract )
  215. M. Plummer et al.,
    Terascale materials modelling on high performance system HPCx,
    Journal of Materials Chemistry 16 (2006) 1885–18933 ( abstract )
  216. Marina V. Koudriachova and N. M. Harrison,
    Li sites and phase stability in TiO2-anatase and Zr-doped TiO2-anatase,
    Journal of Materials Chemistry 16 (2006) 1973–1977 ( abstract )
  217. Dongju Zhang, Rongxiu Zhu and Chengbu Liu,
    Density functional theory study on the geometrical and electronic structures of a new thinnest boron nanotube,
    Journal of Materials Chemistry 16 (2006) 2429–2433 ( abstract )
  218. Tomasz Jaron, Wojciech Grochala and Roald Hoffmann,
    Prediction of thermodynamic stability and electronic structure of novel ternary lanthanide hydrides,
    Journal of Materials Chemistry 16 (2006) 1154–1160 ( abstract )
  219. Ming Xu, Songyou Wang, Gang Yin, Liangyao Chen, and Yu Jia,
    Theoretical investigation of the electronic and optical properties of pseudocubic Si3P4, Ge3P4 and Sn3P4,
    Optics Express 14 (2006) 710–716 ( abstract )
  220. P. Peng, A.K. Soh, R. Yang and Z.Q. Hu,
    First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface,
    Computational Materials Science 38 (2006) 354–361 ( abstract )
  221. Chunsheng Shi, Masahiko Morinaga,
    Doping effects on proton incorporation and conduction in SrZrO3,
    Journal of Computational Chemistry 27 (2006) 711–718 ( abstract )
  222. Liu Tingyu, Shen Jianqi, Zhang Qiren and Zhuang Songlin,
    Study on the electronic structures and absorption spectra for sheelite- and the sheelite-like structures lead tungstate crystal,
    Nuclear Instruments and Methods in Physics Research A 560 (2006) 460–463 ( abstract )
  223. Wenhua Chen, Ivan Ermanoski, Timo Jacob, and Theodore E. Madey,
    Structure Sensitivity in the Oxidation of CO on Ir Surfaces,
    Langmuir 22 (2006) 3166–3173 ( abstract )
  224. Hongbo Fu, Jie Lin, Liwu Zhang and Yongfa Zhu,
    Photocatalytic activities of a novel ZnWO4 catalyst prepared by a hydrothermal process,
    Applied Catalysis A 306 (2006) 58–67 ( abstract )
  225. Lisha Zhang et al.,
    Sonochemical synthesis of nanocrystallite Bi2O3 as a visible-light-driven photocatalyst,
    Applied Catalysis A 308 (2006) 105–110 ( abstract )
  226. Mengkui Tian et al.,
    K4Ce2M10O30 (M = Ta, Nb) as visible light-driven photocatalysts for hydrogen evolution from water decomposition,
    Applied Catalysis A 309 (2006) 76–84 ( abstract )
  227. Hongbo Fu, Liwu Zhang, Wenqing Yao and Yongfa Zhu,
    Photocatalytic properties of nanosized Bi2WO6 catalysts synthesized via a hydrothermal process,
    Applied Catalysis B 66 (2006) 100–110 ( abstract )
  228. Marek Szablewski et al.,
    Matrix dependence of blue light emission from a novel NH2-functionalized dicyanoquinodimethane derivative,
    Journal of Physical Organic Chemistry 19 (2006) 206–213 ( abstract )
  229. Bin Wen, Jijun Zhao, Tingju Li and Chuang Dong,
    n-diamond: an intermediate state between rhombohedral graphite and diamond?,
    New Journal of Physics 8 (2006) 62 ( abstract )
  230. M. J. Bucknum and E. A. Castro,
    The Carbon Allotrope Hexagonite and Its Potential Synthesis from Cold Compression of Carbon Nanotubes,
    J. Chem. Theory Comput. 2 (2006) 775–781 ( abstract )
  231. G. U. Von Oertzen, A. R. Gerson,
    O deficiency in the rutile TiO2 (110) surface: Ab initio quantum chemical investigation of the electronic properties,
    International Journal of Quantum Chemistry 106 (2006) 2054–2064 ( abstract )
  232. Marjorie Bertolus, Mireille Defranceschi,
    Optimizing the formula of rare earth-bearing materials: A computational chemistry investigation,
    International Journal of Quantum Chemistry 107 (2006) 712–721 ( abstract )
  233. Michael B. Cortie, Abbas Maaroof, Geoffrey B. Smith and Phuti Ngoepe,
    Nanoscale coatings of AuAlx and PtAlx and their mesoporous elemental derivatives,
    Current Applied Physics 6 (2006) 440–443 ( abstract )
  234. Y. Imai and A. Watanabe,
    Electronic structures of platinum group elements silicides calculated by a first-principle pseudopotential method using plane-wave basis,
    Journal of Alloys and Compounds 417 (2006) 173–179 ( abstract )
  235. Masayoshi Uno et al.,
    Photoelectrochemical study of lanthanide zirconium oxides, Ln2Zr2O7 (Ln = La, Ce, Nd and Sm),
    Journal of Alloys and Compounds 420 (2006) 291–297 ( abstract )
  236. Kazuo Takahashi, Masayoshi Uno, Mihoko Okui and Shinsuke Yamanaka,
    Photoelectrochemical properties and band structure of oxide films on zirconium–transition metal alloys,
    Journal of Alloys and Compounds 421 (2006) 303–308 ( abstract )
  237. A.J. Flewitt, S. Lin, W.I. Milne, R.B. Wehrspohn and M.J. Powell,
    Characterization of defect removal in hydrogenated and deuterated amorphous silicon thin film transistors,
    Journal of Non-Crystalline Solids 352 (2006) 1700–1703 ( abstract )
  238. L.J. Mitchell, O.W. Holland, A. Neogi, J. Li and F.D. McDaniel,
    Formation of optically active osmium silicide in silica using ion implantation and thermal annealing,
    Journal of Non-Crystalline Solids 352 (2006) 2408–2410 ( abstract )
  239. V. L. Vinograd, B. Winkler, A. Putnis, H. Kroll, V. Milman, J. D. Gale, O. B. Fabrichnaya,
    Thermodynamics of pyrope–majorite, Mg3Al2Si3O12– Mg4Si4O12, solid solution from atomistic model calculations,
    Molecular Simulation 32 (2006) 85–99 ( abstract )
  240. C.W. Chen and J. Robertson,
    Surface atomic properties of tetrahedral amorphous carbon,
    Diamond & Related Materials 15 (2006) 936–938 ( abstract )
  241. G.Y. Gao, K.L. Yao, and Z.L. Liu,
    Electronic structure of cubic BaTbO3 from first-principles pseudopotential calculations,
    Canadian Journal of Physics 84 (2006) 115–120 ( abstract )
  242. G.Y. Gao, K.L. Yao, Z.L. Liu, Y.L. Li, Y.C. Li and Q.M. Liu,
    Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN,
    Solid State Communications 138 (2006) 494–497 ( abstract )
  243. Xiang-Rong Chen, Xiao-Feng Li, Ling-Cang Cai and Jun Zhu,
    Pressure induced phase transition in ZnS,
    Solid State Communications 139 (2006) 246–249 ( abstract )
  244. Chun Yu, Junyan Liu, Hao Lu and Junmei Chen,
    Ab initio calculation of the properties and pressure induced transition of Sn,
    Solid State Communications 140 (2006) 538–543 ( abstract )
  245. E. Broclawik et al.,
    Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water,
    Molecular Physics 104 (2006) 2093–2100 ( abstract )
  246. Clare Lee et al.,
    Thermodynamic and kinetic factors in the hydrothermal synthesis of hybrid frameworks: zinc 4-cyclohexene-1,2-dicarboxylates,
    Chem. Commun. Issue 25 (2006) 2687–2689 ( abstract )
  247. M. J. Bucknum, C. J. Pickard, I. Stamatin, E. A. Castro,
    On the structure of i-carbon,
    Journal of Theoretical and Computational Chemistry 5 (2006) 175–185 ( abstract )
  248. Z.J. Lin, M.J. Zhuo, Y.C. Zhou, M.S. Li, J.Y. Wang,
    Structural characterization of a new layered-ternary Ta4AlC3 ceramic,
    Journal of Materials Research 21 (2006) 2587–2592 ( abstract )
  249. Zhijun Lin, Mujin Zhuo, Yanchun Zhou, Meishuan Li and Jingyang Wang,
    Microstructures and Theoretical Bulk Modulus of Layered Ternary Tantalum Aluminum Carbides,
    Journal of the American Ceramic Society 89 (2006) 3765-3769 ( abstract )
  250. Frances N. Skomurski, Rodney C. Ewing, Andrew L. Rohl, Julian D. Gale and Udo Becker,
    Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100),
    American Mineralogist 91 (2006) 1761–1772 ( abstract )
  251. Ping Peng et al.,
    Configuration evolution of Aln(n=3,4,6,13,19) clusters studied using linear synchronous transit method,
    Transactions of Nonferrous Metals Society of China 16 (2006) s808–s812 ( abstract )
  252. Lu Chen, Ping Peng, Hou-long Zhuang, Dian-wu Zhou, Hua Yang,
    First-principle investigation of bismuth segregation at Σ5 (012) grain-boundaries in nickel,
    Transactions of Nonferrous Metals Society of China 16 (2006) s813–s819 ( abstract )
  253. A. Weibel et al.,
    Local Atomic and Electronic Structure in Nanocrystalline Sn-Doped Anatase TiO2,
    ChemPhysChem 7 (2006) 2377–2383 ( abstract )
  254. Shimin Hou, Jing Ning, Ziyong Shen, Xingyu Zhao and Zengquan Xue,
    Influences of the molecule.electrode interface structure on the conducting characteristics of the gold-4,4 bipyridine-gold molecular junction,
    Chemical Physics 327 (2006) 1–9 ( abstract )
  255. Zhan Zhang et al.,
    Structure of hydrated Zn2+ at the rutile TiO2 (110)–aqueous solution interface: Comparison of X-ray standing wave, X-ray absorption spectroscopy, and density functional theory results,
    Geochimica et Cosmochimica Acta 70 (2006) 4039–4056 ( abstract )
  256. Lucy Heady et al.,
    Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational Method Combined with Dynamic Simulations,
    J. Med. Chem. 49 (2006) 5141–5153 ( abstract )
  257. Zu-Fei Huang, Xing Meng, Chun-Zhong Wang, Yuan Sun and Gang Chen,
    First-principles calculations on the Jahn.Teller distortion in layered LiMnO2,
    Journal of Power Sources 158 (2006) 1394–1400 ( abstract )
  258. Cuikun Lin, Huan Wang, Deyan Kong, Min Yu, Xiaoming Liu, Zhenling Wang, Jun Lin,
    Silica Supported Submicron SiO2@Y2SiO5:Eu3+ and SiO2@Y2SiO5:Ce3+/Tb3+ Spherical Particles with a Core-Shell Structure: Sol-Gel Synthesis and Characterization,
    European Journal of Inorganic Chemistry Issue 18 (2006) 3667–3675 ( abstract )
  259. G.U. von Oertzen, W.M. Skinner and H.W. Nesbitt,
    Ab initio and XPS studies of pyrite (1 0 0) surface states,
    Radiation Physics and Chemistry 75 (2006) 1855–1860 ( abstract )
  260. A. Michaelides,
    Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more,
    Applied Physics A 85 (2006) 415–425 ( abstract )
  261. Eva Håkansson, Tong Lin, Hongxia Wang and Akif Kaynak,
    The effects of dye dopants on the conductivity and optical absorption properties of polypyrrole,
    Synthetic Metals 156 (2006) 1194–12025 ( abstract )
  262. Anette Salomonsson et al.,
    Nanocrystalline ruthenium oxide and ruthenium in sensing applications - an experimental and theoretical study,
    Journal of Nanoparticle Research 8 (2006) 899–910 ( abstract )
  263. K. Sueoka and J. Vanhellemont,
    Ab initio studies of intrinsic point defects, interstitial oxygen and vacancy or oxygen clustering in germanium crystals,
    Materials Science in Semiconductor Processing 9 (2006) 494–497 ( abstract )
  264. A. Chroneos, R.W. Grimes and C. Tsamis,
    Atomic scale simulations of arsenic.vacancy complexes in germanium and silicon,
    Materials Science in Semiconductor Processing 9 (2006) 536–540 ( abstract )
  265. J. Shang et al.,
    Co/Cu interface electronic structures study from first-principles,
    International Journal of Modern Physics B 20 (2006) 3623–3628 ( abstract )
  266. X. Ji et al.,
    Influence of addition of rare earth elements on thermal barrier coatings micro structural evolution,
    International Journal of Modern Physics B 20 (2006) 4010–4015 ( abstract )
  267. Luo Xiao-Guang et al.,
    Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N,
    Chinese Phys. Lett. 23 (2006) 2175–2178 ( abstract )
  268. Zhou Jin-Ling et al.,
    Effects of High Pressure on BC3,
    Chinese Phys. Lett. 23 (2006) 2538–2541 ( abstract )
  269. Xiao Xing-Hong et al.,
    Elastic Constants of NaCl under Pressure via First-Principles Calculations,
    Chinese Phys. Lett. 23 (2006) 2845–2847 ( abstract )
  270. Tan Chang-Long et al.,
    First-Principles Study on Elastic Properties and Electronic Structures of Ti-Based Binary and Ternary Shape Memory Alloys,
    Chinese Phys. Lett. 23 (2006) 2863–28667 ( abstract )
  271. M. I. J. Probert and M. J. Glover,
    Ab Initio Path Integral Molecular Dynamics Simulation of Hydrogen in Silicon,
    AIP Conference Proceedings 837 (2006) 3-11 ( abstract )
  272. H. H. Farrell, J. L. Hilton, B. D. Schultz and C. J. Palmstrøm,
    Nonequilibrium phases in epitaxial Mn/GaAs interfacial reactions,
    Journal of Vacuum Science & Technology B 24 (2006) 2018–2023 ( abstract )

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