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.

DMol3 Scientific References - 2007

  1. J. A. Rodriguez, S. Ma, P. Liu, J. Hrbek, J. Evans, M. Perez,
    Activity of CeOx and TiOx Nanoparticles Grown on Au(111) in the Water-Gas Shift Reaction,
    Science 318 (2007) 1757–1760 (abstract)
  2. Jing Lu et al.,
    Why Semiconducting Single-Walled Carbon Nanotubes are Separated from their Metallic Counterparts,
    Small 9 (2007) 1566–1576 (abstract)
  3. Bingshe Xu, Yuying Hao, Xiaohong Fang, Hua Wang, and Xuguang Liu,
    Optical and electrical properties of [N,N-bis(salicylidene)-ethylenediamine]zinc as an electroluminescent material,
    Applied Physics Letters 90 (2007) 053903 (abstract)
  4. H. M. Jin, J. Z. Luo, P. Wu,
    Adsorption and dissociation of hydrogen on Li3N surface: A first principles study,
    Applied Physics Letters 90 (2007) 084101 (abstract)
  5. F. Y. Chen, R. L. Johnston,
    Structure and spectral characteristics of the nanoalloy Ag3Au10,
    Applied Physics Letters 90 (2007) 153123 (abstract)
  6. S. Senthilarasu et al.,
    Dielectric and ac conduction properties of zinc phthalocyanine (ZnPc) thin films,
    Journal of Applied Physics 101 (2007) 034111 (abstract)
  7. Hong-Li Dang, Chong-Yu Wang and Tao Yu,
    First-principles investigation of 3d transition elements in L10 TiAl,
    Journal of Applied Physics 101 (2007) 083702 (abstract)
  8. X. Y. Cui, D. Fernandez-Hevia, B. Delley, A. J. Freeman, C. Stampfl,
    Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors,
    Journal of Applied Physics 101 (2007) 103917 (abstract)
  9. H. Li et al.,
    Theoretical study of the electrical transport of nickel nanowires and a single atomic chain,
    Journal of Applied Physics 102 (2007) 013702 (abstract)
  10. R. Herger et al.,
    Surface of Strontium Titanate,
    Physical Review Letters 98 (2007) 076102 (abstract)
  11. T. Ohtsuki et al.,
    Radioactive Decay Speedup at T=5 K: Electron-Capture Decay Rate of 7Be Encapsulated in C60,
    Physical Review Letters 98 (2007) 252501 (abstract)
  12. Lan Chen et al.,
    Mechanism for Negative Differential Resistance in Molecular Electronic Devices: Local Orbital Symmetry Matching,
    Physical Review Letters 99 (2007) 146803 (abstract)
  13. P. R. Willmott et al.,
    Structural Basis for the Conducting Interface between LaAlO3 and SrTiO3,
    Physical Review Letters 99 (2007) 155502 (abstract)
  14. Li Ma, Jijun Zhao, Jianguang Wang, Baolin Wang, and Guanghou Wang,
    Magnetic properties of transition-metal impurities in silicon quantum dots,
    Physical Review B 75 (2007) 045312 (abstract)
  15. Cynthia S. Lo, Kunaljeet S. Tanwar, Anne M. Chaka, and Thomas P. Trainor,
    Density functional theory study of the clean and hydrated hematite (1-102) surfaces,
    Physical Review B 75 (2007) 075425 (abstract)
  16. Waldemar Hellmann et al.,
    Questioning the existence of a unique ground-state structure for Si clusters,
    Physical Review B 75 (2007) 085411 (abstract)
  17. Jorg Behler, Bernard Delley, Karsten Reuter, and Matthias Scheffler,
    Nonadiabatic potential-energy surfaces by constrained density-functional theory,
    Physical Review B 75 (2007) 115409 (abstract)
  18. Aloysius Soon, Mira Todorova, Bernard Delley, and Catherine Stampfl,
    Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation,
    Physical Review B 75 (2007) 125420 (abstract)
  19. X. Y. Cui, J. E. Medvedeva, B. Delley, A. J. Freeman and C. Stampfl,
    Spatial distribution and magnetism in poly-Cr-doped GaN from first principles,
    Physical Review B 75 (2007) 155205 (abstract)
  20. Jinlan Wang,
    Structural, electronic, and magnetic properties of Scn (n=2-18) clusters from density functional calculations,
    Physical Review B 75 (2007) 155422 (abstract)
  21. Alexander Goldberg and Irene Yarovsky,
    Density functional theory study of hydrogen adsorption on Al12 cages,
    Physical Review B 75 (2007) 195403 (abstract)
  22. D. L. Mills, J. X. Cao, and Ruqian Wu,
    Interaction of adsorbates with electric-field fluctuations near surfaces: Nonradiative lifetimes and energy-level shifts,
    Physical Review B 75 (2007) 205439 (abstract)
  23. Hyun You Kim, Hyoung Gyu Kim, Ji Hoon Ryu, and Hyuck Mo Lee,
    Preferential segregation of Pd atoms in the Ag-Pd bimetallic cluster: Density functional theory and molecular dynamics simulation,
    Physical Review B 75 (2007) 212105 (abstract)
  24. Jing Wang, Qing-Min Ma, Zun Xie, Ying Liu, and You-Cheng Li,
    From SinNi to Ni@Sin: An investigation of configurations and electronic structure,
    Physical Review B 76 (2007) 035406 (abstract)
  25. Qing-Min Ma, Zun Xie, Jing Wang, Ying Liu, and You-Cheng Li,
    Structures and magnetic moments of Fe-C clusters,
    Physical Review B 76 (2007) 035412 (abstract)
  26. X. Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl,
    Neutral and charged embedded clusters of Mn in doped GaN from first principles,
    Physical Review B 76 (2007) 045201 (abstract)
  27. S. G. Hao, D.-B. Zhang, and T. Dumitrica,
    Effect of small shape changes on the optical response of highly symmetric silicon quantum dots,
    Physical Review B 76 (2007) 081305 (abstract)
  28. Fernando Alvarez-Ramirez,
    Ab initio simulation of the structural and electronic properties of aluminosilicate and aluminogermanate natotubes with imogolite-like structure,
    Physical Review B 76 (2007) 125421 (abstract)
  29. Mark T. Lusk and Nathaniel Hamm,
    Ab initio study of toroidal carbon nanotubes with encapsulated atomic metal loops,
    Physical Review B 76 (2007) 125422 (abstract)
  30. Jianming Jia, Daning Shi, Jijun Zhao, and Baolin Wang,
    Structural properties of silver nanowires from atomistic descriptions,
    Physical Review B 76 (2007) 165420 (abstract)
  31. San Hua Lim, Ruijiang Li, Wei Ji, and Jianyi Lin,
    Effects of nitrogenation on single-walled carbon nanotubes within density functional theory,
    Physical Review B 76 (2007) 195406 (abstract)
  32. R. Herger et al.,
    Surface structure of SrTiO3(001),
    Physical Review B 76 (2007) 195435 (abstract)
  33. Bernard Delley and Hans Grimmer,
    Density-functional calculations of Esterel twinning in quartz,
    Physical Review B 76 (2007) 224106 (abstract)
  34. G. M. Rutter et al.,
    Imaging the interface of epitaxial graphene with silicon carbide via scanning tunneling microscopy,
    Physical Review B 76 (2007) 235416 (abstract)
  35. Xu Guo, Jingbo Liao and Jijun Zhao,
    Mechanical behaviour of BC3 compound and pure carbon nanotubes with topological defects,
    Nanotechnology 18 (2007) 105705 (abstract)
  36. L Qiao, W T Zheng, Q B Wen and Q Jiang,
    First-principles density-functional investigation of the effect of water on the field emission of carbon nanotubes,
    Nanotechnology 18 (2007) 155707 (abstract)
  37. S S Yu, Q B Wen, W T Zheng and Q Jiang,
    Effects of doping nitrogen atoms on the structure and electronic properties of zigzag single-walled carbon nanotubes through first-principles calculations,
    Nanotechnology 18 (2007) 165702 (abstract)
  38. Jianguang Wang, Jijun Zhao, Li Ma, Guanghou Wang and R Bruce King,
    Stability and magnetic properties of Fe encapsulating in silicon nanotubes,
    Nanotechnology 18 (2007) 235705 (abstract)
  39. Baolin Wang, Shigeru Nagase, Jijun Zhao and Guanghou Wang,
    The stability and electronic structure of single-walled ZnO nanotubes by density functional theory,
    Nanotechnology 18 (2007) 345706 (abstract)
  40. Jianming Jia, Daning Shi, Jijun Zhao and Baolin Wang,
    Metallization of ZnO nanowires from partial hydrogen adsorption,
    Nanotechnology 18 (2007) 455708 (abstract)
  41. Ming Ni et al.,
    First-principles study of hydrogen-passivated single-crystalline silicon nanotubes: electronic and optical properties,
    Nanotechnology 18 (2007) 505707 (abstract)
  42. Xiaojun Wu, Zhanping Xu, and X. C. Zeng,
    Single-Walled MoTe2 Nanotubes,
    Nano Letters 7 (2007) 2987–2992 (abstract)
  43. Xin Wu, Xin Lu, Kai Tan, and Qianer Zhang,
    Structures and Electronic Properties of M2C2@C78 (M = Ti, Zr, Hf): A Density Functional Theory Study,
    Journal of Nanoscience and Nanotechnology 7 (2007) 1346–1352 (abstract)
  44. Li-Hua Gan, Ruo Yuan, and Chang-Yuan Tao,
    Comparative Investigation of Derivatives of C60 and Its Isomers,
    Journal of Nanoscience and Nanotechnology 7 (2007) 1353–1356 (abstract)
  45. F. Buonocore,
    Doping effects on metallic and semiconductor single-wall carbon nanotubes,
    Philosophical Magazine 87 (2007) 1097–1105 (abstract)
  46. Philippe F. Weck, T. J. Dhilip Kumar, Eunja Kim, Naduvalath Balakrishnan,
    Computational study of hydrogen storage in organometallic compounds,
    Journal of Chemical Physics 126 (2007) 094703 (abstract)
  47. L. Qiao, W. T. Zheng, H. Xu, L. Zhang, and Q. Jiang,
    Field emission properties of N-doped capped single-walled carbon nanotubes: A first-principles density-functional study,
    Journal of Chemical Physics 126 (2007) 164702 (abstract)
  48. Ping Liu and Jose Rodriguez,
    Water-gas-shift reaction on metal nanoparticles and surfaces,
    Journal of Chemical Physics 126 (2007) 164705 (abstract)
  49. Jorg Behler, Sonke Lorenz, and Karsten Reuter,
    Representing molecule-surface interactions with symmetry-adapted neural networks,
    Journal of Chemical Physics 127 (2007) 014705 (abstract)
  50. Yong Pei, Yi Gao, and X. C. Zeng,
    Exohedral silicon fullerenes: SiNPtN/2 (20≤N≤60),
    Journal of Chemical Physics 127 (2007) 044704 (abstract)
  51. Wei Fa and Jinming Dong,
    Tuning ferroelectricity of niobium clusters by oxygen chemisorption,
    Journal of Chemical Physics 127 (2007) 134704 (abstract)
  52. Shuanglin Hu, Er-Jun Kan, and Jinlong Yang,
    First-principles study of interaction between H2 molecules and BN nanotubes with BN divacancies,
    Journal of Chemical Physics 127 (2007) 164718 (abstract)
  53. Yafei Li, Zhen Zhou, Jijun Zhao,
    Transformation from chemisorption to physisorption with tube diameter and gas concentration: Computational studies on NH3 adsorption in BN nanotubes,
    Journal of Chemical Physics 127 (2007) 184705 (abstract)
  54. Weidong Dou et al.,
    Study on the interaction between tetracene and Cu(110) surface,
    The Journal of Chemical Physics 127 (2007) 224709 (abstract)
  55. S. Jenkins et al.,
    Molecular dynamics simulation of nanocolloidal amorphous silica particles: Part I,
    The Journal of Chemical Physics 127 (2007) 224711 (abstract)
  56. Andre Fielicke, Christian Ratsch, Gert von Helden and Gerard Meijer,
    The far-infrared spectra of neutral and cationic niobium clusters: Nb50/+ to Nb90/+,
    The Journal of Chemical Physics 127 (2007) 234306 (abstract)
  57. Gao-feng Zhao, Jun Zhang, Qun Jing, You-hua Luo, Yuan-xu Wang,
    A density functional study of YnAl (n=1-14) clusters,
    The Journal of Chemical Physics 127 (2007) 234312 (abstract)
  58. Gao-feng Zhao, Li-li Zhi, Ling-ju Guo, Zhi Zeng,
    The structural and electronic properties of Ag-adsorbed (SiO2)n (n=1-7) clusters,
    The Journal of Chemical Physics 127 (2007) 234705 (abstract)
  59. Bulumoni Kalita and Ramesh C. Deka,
    Stability of small Pdn (n=1-7) clusters on the basis of structural and electronic properties: A density functional approach,
    The Journal of Chemical Physics 127 (2007) 244306 (abstract)
  60. Fu-Qiang Zhang, Xian-Ming Zhang, Hai-Shun Wu, and Haijun Jiao,
    Structural and Electronic Properties of Hetero-Transition-Metal Keggin Anions: A DFT Study of α/β-[XW12O40]n- (X = CrVI, VV, TiIV, FeIII, CoIII, NiIII, CoII, and ZnII) Relative Stability,
    J. Phys. Chem. A 111 (2007) 159–166 (abstract)
  61. Dongxu Tian, Jijun Zhao, Baolin Wang, and R. Bruce King,
    Dual Relationship between Large Gold Clusters (Antifullerenes) and Carbon Fullerenes: A New Lowest-Energy Cage Structure for Au50,
    J. Phys. Chem. A 111 (2007) 411–414 (abstract)
  62. C. M. Isborn et al.,
    Comparison of Static First Hyperpolarizabilities Calculated with Various Quantum Mechanical Methods,
    J. Phys. Chem. A 111 (2007) 1319–1327 (abstract)
  63. Mei Dong et al.,
    A Comparative Investigation of Co2+ and Mn2+ Incorporation into Aluminophosphates by in Situ XAS and DFT Computation,
    J. Phys. Chem. A 111 (2007) 1515–1522 (abstract)
  64. Fu-Qiang Zhang, Xian-Ming Zhang, Hai-Shun Wu, Yong-Wang Li, and Haijun Jiao,
    Inversed Stability Order in Keggin Polyoxothiometalate Isomers: A DFT Study of 12-Electron Reduced α, β, γ, δ, and ε [(MoO4)Mo12O12S12(OH)12]2- Anions,
    J. Phys. Chem. A 111 (2007) 1683–1687 (abstract)
  65. Hung-Chih Li, Cheng-Ying Lee, Clare McCabe, Alberto Striolo, and Matthew Neurock,
    Ab Initio Analysis of the Structural Properties of Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes,
    J. Phys. Chem. A 111 (2007) 3577–3584 (abstract)
  66. Henrik Gronbeck, Anders Hellman, and Andreas Gavrin,
    Structural, Energetic, and Vibrational Properties of NOx Adsorption on Agn, n = 1-8,
    J. Phys. Chem. A 111 (2007) 6062–6067 (abstract)
  67. Ming-Xing Chen, X. H. Yan, and S.H. Wei,
    Al7Ag and Al7Au Clusters with Large Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital,
    J. Phys. Chem. A 111 (2007) 8659–8662 (abstract)
  68. Emad F. Aziz et al.,
    Photoinduced Formation of N2 Molecules in Ammonium Compounds,
    J. Phys. Chem. A 111 (2007) 9662–9669 (abstract)
  69. Xiao-Juan Xu, Wei-Hua Zhu, and He-Ming Xiao,
    DFT Studies on the Four Polymorphs of Crystalline CL-20 and the Influences of Hydrostatic Pressure on ε-CL-20 Crystal,
    J. Phys. Chem. B 111 (2007) 2090–2097 (abstract)
  70. Giulio Scocchi, Paola Posocco, Maurizio Fermeglia, and Sabrina Pricl,
    Polymer-Clay Nanocomposites: A Multiscale Molecular Modeling Approach,
    J. Phys. Chem. B 111 (2007) 2143–2151 (abstract)
  71. David F. Plant, Guillaume Maurin, and Robert G. Bell,
    Diffusion of Methanol in Zeolite NaY: A Molecular Dynamics Study,
    J. Phys. Chem. B 111 (2007) 2836–2844 (abstract)
  72. Run Long, Ying Dai, Lin Yu, Meng Guo, and Baibiao Huang,
    Structural, Electronic, and Optical Properties of Oxygen Defects in Zu3N2,
    J. Phys. Chem. B 111 (2007) 3379–3383 (abstract)
  73. Chaoyang Zhang,
    Computational Investigation on the Desensitizing Mechanism of Graphite in Explosives versus Mechanical Stimuli: Compression and Glide,
    J. Phys. Chem. B 111 (2007) 6208–6213 (abstract)
  74. Tian Huang et al.,
    Observation of Hierarchical Chiral Structures in 8-Nitrospiropyran Monolayers,
    J. Phys. Chem. B 111 (2007) 6973–6977 (abstract)
  75. Vangelis Daskalakis, Eftychia Pinakoulaki, Stavros Stavrakis, and Constantinos Varotsis,
    Probing the Environment of CuB in Heme-Copper Oxidases,
    J. Phys. Chem. B 111 (2007) 10502–10509 (abstract)
  76. Hongqi Ai, Chong Zhang, Yun Li, Liang Zhang, and Fang Li,
    Dependence of Positive Binding Energies on Side Chains-A Theoretical Prediction on the Origin of Regular Ordering for the Amino Acid Residues in the Selectivity Filter,
    J. Phys. Chem. B 111 (2007) 13786–13796 (abstract)
  77. Chaoyang Zhang,
    Investigation of the Slide of the Single Layer of the 1,3,5-Triamino-2,4,6-trinitrobenzene Crystal: Sliding Potential and Orientation,
    J. Phys. Chem. B 111 (2007) 14295–14298 (abstract)
  78. D. Petrini and K. Larsson,
    A Theoretical Study of the Energetic Stability and Geometry of Hydrogen- and Oxygen-Terminated Diamond (100) Surfaces,
    J. Phys. Chem. C 111 (2007) 795–801 (abstract)
  79. W. Liu, Y. F. Zhu, J. S. Lian, and Q. Jiang,
    Adsorption of CO on Surfaces of 4d and 5d Elements in Group VIII,
    J. Phys. Chem. C 111 (2007) 1005–1009 (abstract)
  80. F. Viñes, C. Sousa, F. Illas, P. Liu, and J. A. Rodriguez,
    Density Functional Study of the Adsorption of Atomic Oxygen on the (001) Surface of Early Transition-Metal Carbides,
    J. Phys. Chem. C 111 (2007) 1307–1314 (abstract)
  81. Kyung Ah Park, Seung Mi Lee, Seung Hee Lee, and Young Hee Lee,
    Anchoring a Liquid Crystal Molecule on a Single-Walled Carbon Nanotube,
    J. Phys. Chem. C 111 (2007) 1620–1624 (abstract)
  82. Danhong Zhou, Yuan Zhang, Hongyuan Zhu, Ding Ma, and Xinihe Bao,
    The Structure, Stability, and Reactivity of Mo-oxo Species in H-ZSM5 Zeolites: Density Functional Theory Study,
    J. Phys. Chem. C 111 (2007) 2081–2091 (abstract)
  83. W. Gao, M. Zhao, and Q. Jiang,
    A DFT Study on Electronic Structures and Catalysis of Ag12O6/Ag(111) for Ethylene Epoxidation,
    J. Phys. Chem. C 111 (2007) 4042–4046 (abstract)
  84. Satya Bulusu, Xi Li, Lai-Sheng Wang, and Xiao Cheng Zeng,
    Structural Transitions from Pyramidal to Fused Planar to Tubular to Core/Shell Compact in Gold Clusters: Aun- (n = 21-25),
    J. Phys. Chem. C 111 (2007) 4190–4198 (abstract)
  85. Kian Soon Yong, Yong Ping Zhang, Shuo Wang Yang, Ping Wu, and Guo Qin Xu,
    Chemisorption of Pentacene on Si(111)-7x7 Studied via Scanning Tunneling Microscopy and Density Functional Theory,
    J. Phys. Chem. C 111 (2007) 4285–4293 (abstract)
  86. Baolin Wang, Shigeru Nagase, Jijun Zhao, and Guanghou Wang,
    Structural Growth Sequences and Electronic Properties of Zinc Oxide Clusters (ZnO)n (n=2-18),
    J. Phys. Chem. C 111 (2007) 4956–4963 (abstract)
  87. Renjie Chen, Feng Wu, Li Li, Bin Xu, Xinping Qiu, and Shi Chen,
    Novel Binary Room-Temperature Complex System Based on LiTFSI and 2-Oxazolidinone and Its Characterization as Electrolyte,
    J. Phys. Chem. C 111 (2007) 5184–5194 (abstract)
  88. T. J. Dhilip Kumar, Philippe F. Weck, and N. Balakrishnan,
    Evolution of Small Ti Clusters and the Dissociative Chemisorption of H on Ti,
    J. Phys. Chem. C 111 (2007) 7494–7500 (abstract)
  89. Kuan-Huang Kuo et al.,
    1,2-Dichloroethane on Cu(100) and Oxygen-Covered Cu(100): Conformation, Orientation, and Transformation,
    J. Phys. Chem. C 111 (2007) 7757–7764 (abstract)
  90. X. Gu et al.,
    Au34-: A Fluxional Core-Shell Cluster,
    J. Phys. Chem. C 111 (2007) 8228–8232 (abstract)
  91. Mizuki Tada et al.,
    Novel Re-Cluster/HZSM-5 Catalyst for Highly Selective Phenol Synthesis from Benzene and O2: Performance and Reaction Mechanism,
    J. Phys. Chem. C 111 (2007) 10095–101042 (abstract)
  92. Stephen V. Didziulis and Hyun I. Kim,
    Chemistry of Methyl Formate with TiC(100): Comparison of Experiment with Density Functional Calculations,
    J. Phys. Chem. C 111 (2007) 11275–11284 (abstract)
  93. Ning Chen et al.,
    Comparative Spectroscopic and Reactivity Studies of Sc3-xYxN@C80 (x = 0-3),
    J. Phys. Chem. C 111 (2007) 11823–11828 (abstract)
  94. E. Salomon et al.,
    Lead Phthalocyanine Films by Near Edge X-ray Absorption Fine Structure Spectroscopy,
    J. Phys. Chem. C 111 (2007) 12467–12471 (abstract)
  95. Chenggang Zhou et al.,
    On the Sequential Hydrogen Dissociative Chemisorption on Small Platinum Clusters: A Density Functional Theory Study,
    J. Phys. Chem. C 111 (2007) 12773–12778 (abstract)
  96. D. Petrini and K. Larsson,
    Electron Transfer from a Diamond (100) Surface to an Atmospheric Water Adlayer: A Quantum Mechanical Study,
    J. Phys. Chem. C 111 (2007) 13804–13812 (abstract)
  97. Yohei Uemura, Toshiaki Taniike, Mizuki Tada, Yoshitada Morikawa, and Yasuhiro Iwasawa,
    Switchover of Reaction Mechanism for the Catalytic Decomposition of HCOOH on a TiO2(110) Surface,
    J. Phys. Chem. C 111 (2007) 16379–16386 (abstract)
  98. Jeffery A. Greathouse, Randall T. Cygan, Robert W. Bradshaw, Eric H. Majzoub, and Blake A. Simmons,
    Computational and Spectroscopic Studies of Dichlorofluoroethane Hydrate Structure and Stability,
    J. Phys. Chem. C 111 (2007) 16787–16795 (abstract)
  99. Dongju Zhang, Chen Ma, and Chengbu Liu,
    Potential High-Capacity Hydrogen Storage Medium: Hydrogenated Silicon Fullerenes,
    J. Phys. Chem. C 111 (2007) 17099–17103 (abstract)
  100. Miguel J. Mora-Fonz, C. Richard A. Catlow, and Dewi W. Lewis,
    Modeling Aqueous Silica Chemistry in Alkali Media,
    J. Phys. Chem. C 111 (2007) 18155–18158 (abstract)
  101. W. Liu, J. S. Lian, and Q. Jiang,
    Theoretical Study of C2H2 Adsorbed on Low-Index Cu Surfaces,
    J. Phys. Chem. C 111 (2007) 18189–18194 (abstract)
  102. Laura Barrio, Ping Liu, Jose A. Rodriguez, Jose M. Campos-Martin, and Jose L. G. Fierro,
    Effects of Hydrogen on the Reactivity of O2 toward Gold Nanoparticles and Surfaces,
    J. Phys. Chem. C 111 (2007) 19001–19008 (abstract)
  103. Jan Andzelm, Adam M. Rawlett, Joshua A. Orlicki, James F. Snyder, and Kim K. Baldridge,
    Optical Properties of Phthalocyanine and Naphthalocyanine Compounds,
    J. Chem. Theory Comput. 3 (2007) 870–877 (abstract)
  104. P Parisse, L Ottaviano, B Delley and S Picozzi,
    First-principles approach to the electronic structure in the pentacene thin film polymorph,
    J. Phys.: Condens. Matter 19 (2007) 106209 (abstract)
  105. Fei Song et al.,
    Electronic structures of CuPc on a Ag(110) surface,
    J. Phys.: Condens. Matter 19 (2007) 136002 (abstract)
  106. Jijun Zhao, Li Ma and Bin Wen,
    Lowest-energy endohedral fullerene structure of Si60 from a genetic algorithm and density-functional theory,
    J. Phys.: Condens. Matter 19 (2007) 226208 (abstract)
  107. Kuiying Chen and Leon M Cheng,
    Alloying solid solution strengthening of Fe-Ga alloys: a first-principles study,
    J. Phys. D: Appl. Phys. 40 (2007) 3268–3270 (abstract)
  108. Ian Dance,
    The Mechanistically Significant Coordination Chemistry of Dinitrogen at FeMo-co, the Catalytic Site of Nitrogenase,
    J. Am. Chem. Soc. 129 (2007) 1076–1088 (abstract)
  109. Xin Wu and Xin Lu,
    Dimetalloendofullerene U2@C60 Has a U-U Multiple Bond Consisting of Sixfold One-Electron-Two-Center Bonds,
    J. Am. Chem. Soc. 129 (2007) 2171–2177 (abstract)
  110. Tian Huang et al.,
    Quasi Chiral Phase Separation in a Two-Dimensional Orientationally Disordered System: 6-Nitrospiropyran on Au(111),
    J. Am. Chem. Soc. 129 (2007) 3857–3862 (abstract)
  111. Jinlan Wang, Jaeil Bai, Julius Jellinek, and Xiao Cheng Zeng,
    Gold-Coated Transition-Metal Anion [Mn13@Au20]- with Ultrahigh Magnetic Moment,
    J. Am. Chem. Soc. 129 (2007) 4110–4111 (abstract)
  112. Christian J. Doonan et al.,
    Modified Active Site Coordination in a Clinical Mutant of Sulfite Oxidase,
    J. Am. Chem. Soc. 129 (2007) 9421–9428 (abstract)
  113. Xiaofang Li et al.,
    Synthesis of a Dy@C82 Derivative Bearing a Single Phosphorus Substituent via a Zwitterion Approach,
    J. Am. Chem. Soc. 129 (2007) 10636–10637 (abstract)
  114. Laura Regli et al.,
    Functionalization of Zeolitic Cavities: Grafting NH2 Groups in Framework T Sites of B-SSZ-13 - A Way to Obtain Basic Solids Catalysts?
    J. Am. Chem. Soc. 129 (2007) 12131–12140 (abstract)
  115. Ben Slater, Tetsu Ohsuna, Zheng Liu and Osamu Terasaki,
    Insights into the crystal growth mechanisms of zeolites from combined experimental imaging and theoretical studies,
    Faraday Discussions 136 (2007) 125–141 (abstract)
  116. G. S. Groenewold et al.,
    Mid-infrared vibrational spectra of discrete acetone-ligated cerium hydroxide cations,
    Phys. Chem. Chem. Phys. 9 (2007) 596–606 (abstract)
  117. N. A. Ramsahye et al.,
    Charge distribution in metal organic framework materials: transferability to a preliminary molecular simulation study of the CO2 adsorption in the MIL-53 (Al) system,
    Phys. Chem. Chem. Phys. 9 (2007) 1059–1063 (abstract)
  118. G. M. Day, W. D. S. Motherwell and W. Jones,
    A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital,
    Phys. Chem. Chem. Phys. 9 (2007) 1693–1704 (abstract)
  119. Dominik Schaniel et al.,
    Photogeneration of two metastable NO linkage isomers with high populations of up to 76% in trans-[RuCl(py)4(NO)][PF6]2.½H2O,
    Phys. Chem. Chem. Phys. 9 (2007) 3717–3724 (abstract)
  120. Dominik Schaniel et al.,
    Generation of one light-induced metastable nitrosyl linkage isomer in [Pt(NH3)4Cl(NO)]Cl22in the red spectral range,
    Phys. Chem. Chem. Phys. 9 (2007) 5149–5157 (abstract)
  121. Samuel Braverman, Tatiana Pechenick-Azizi, Dan T. Major, and Milon Sprecher,
    β-Halo-α,β-unsaturated γ-Sultones,
    Journal of Organic Chemistry 72 (2007) 6824–6831 (abstract)
  122. Arantxa Encinas, Ana Castro, Nuria E. Campillo, Juan A. Paez,
    The Tautomerism of 5-Amino-3-oxo-1,2,4-thiadiazole: An Experimental and Theoretical Study,
    European Journal of Organic Chemistry 33 (2007) 5603–5608 (abstract)
  123. Yasunori Oumi, Takeshi Takeoka, Takuji Ikeda, Toshiro Yokoyama and Tsuneji Sano,
    Convenient conversion of crystalline layered silicate octosilicate into RWR-type zeolite by acetic acid intercalation,
    New J. Chem. 31 (2007) 593–597 (abstract)
  124. Junqian Li, Guixiao Jia, Yongfan Zhang,
    Chemical Anisotropies of Carbon Nanotubes and Fullerenes Caused by the Curvature Directivity,
    Chemistry - A European Journal 13 (2007) 6430–6436 (abstract)
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    Surface diffraction study of the hydrated hematite (1-102) surface,
    Surface Science 601 (2007) 460–474 (abstract)
  126. A. Al-Mahboob et al.,
    Mechanism of two-dimensional chiral growth of 6,13-pentacenequinone thin films on Si(111),
    Surface Science 601 (2007) 1311–1318 (abstract)
  127. Jun Ren et al.,
    Adsorption of NO, NO2, pyridine and pyrrole on α-Mo2C(0001): A DFT study,
    Surface Science 601 (2007) 1599–1607 (abstract)
  128. Emily A. Jarvis and Anne M. Chaka,
    Oxidation mechanism and ferryl domain formation on the α-Fe2O3 (0001) surface,
    Surface Science 601 (2007) 1909–1914 (abstract)
  129. Aloysius Soon et al.,
    Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles,
    Surface Science 601 (2007) 4775–4785 (abstract)
  130. Anil K. Kandalam et al.,
    Oxidation of CO on Fe2O3 model surfaces,
    Surface Science 601 (2007) 4873–4880 (abstract)
  131. Masashi Furukawa et al.,
    Geometrical characterization of adenine and guanine on Cu(1 1 0) by NEXAFS, XPS, and DFT calculation,
    Surface Science 601 (2007) 5433–5440 (abstract)
  132. Aloysius Soon, Mira Todorova, Bernard Delley and Catherine Stampfl,
    Surface oxides of the oxygen.copper system: Precursors to the bulk oxide phase? Surface Science 601 (2007) 5809–5813 (abstract)
  133. Bao-Zhen Sun, Wen-Kai Chen, Xia Wang and Chun-Hai Lu,
    A density functional theory study on the adsorption and dissociation of N2O on Cu2O(111) surface,
    Applied Surface Science 253 (2007) 7501–7505 (abstract)
  134. Chun Yu, Junyan Liu, Hao Lu and Junmei Chen,
    Study of the effects of an adatom Sn on the Cu surface electromigration using a first principles method,
    Applied Surface Science 253 (2007) 8652–8656 (abstract)
  135. Witold Piskorz et al.,
    Hydrodenitrogenation of indole over Mo2C catalyst: Insights into mechanistic events through DFT modeling,
    Catalysis Today 119 (2007) 39–43 (abstract)
  136. 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 (2007) 219–227 (abstract)
  137. Daejin Kim et al.,
    Quantitative structure-uptake relationship of metal-organic frameworks as hydrogen storage material,
    Catalysis Today 120 (2007) 317–323 (abstract)
  138. Tae Bum Lee al.,
    Understanding the mechanism of hydrogen adsorption into metal organic frameworks,
    Catalysis Today 120 (2007) 330–335 (abstract)
  139. Teodora Todorova, Roel Prins and Thomas Weber,
    A density functional theory study of the hydrogenolysis and elimination reactions of C2H5SH on the sactive (100) edge of 2H-MoS2,
    Journal of Catalysis 246 (2007) 109–117 (abstract)
  140. Mohamed Elanany, Bao-Lian Su and Daniel P. Vercauteren,
    The effect of framework organic moieties on the acidity of zeolites: A DFT study,
    Journal of Molecular Catalysis A 263 (2007) 195–199 (abstract)
  141. Yosslen Aray and Jesus Rodriguez,
    Atoms in molecules theory for exploring the nature of the MoS2 catalyst edges sites,
    Journal of Molecular Catalysis A 265 (2007) 32–41 (abstract)
  142. E. van Steen, E.L. Viljoen and M. Claeys,
    A DFT-study on the acidity of Mo-O-Al-clusters,
    Journal of Molecular Catalysis A 266 (2007) 254–259 (abstract)
  143. Mohamed Elanany, Bao-Lian Su and Daniel P. Vercauteren,
    Strong templating effect of TEAOH in the hydrothermal genesis of the AlPO4-5 molecular sieve: Experimental and computational investigations,
    Journal of Molecular Catalysis A 270 (2007) 295–301 (abstract)
  144. Yosslen Aray, Jesus Rodriguez, Alba Beatriz Vidal and Santiago Coll,
    Nature of the NiMoS catalyst edge sites: An atom in molecules theory and electrostatic potential studies,
    Journal of Molecular Catalysis A 271 (2007) 105–116 (abstract)
  145. Nina Verdal and Bruce S. Hudson,
    Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials: Biphenylene - A Mills-Nixon molecule,
    Chemical Physics Letters 434 (2007) 241–244 (abstract)
  146. Ming-Xing Chen and X.H. Yan,
    Enhanced stability of Al7H3 and Al7H7 clusters,
    Chemical Physics Letters 439 (2007) 270–273 (abstract)
  147. Philippe F. Weck, Eunja Kim, Naduvalath Balakrishnan, Hansong Cheng and Boris I. Yakobson,
    Designing carbon nanoframeworks tailored for hydrogen storage,
    Chemical Physics Letters 439 (2007) 354–359 (abstract)
  148. Sang Uck Lee, Young-Kyu Han, Hiroshi Mizuseki and Yoshiyuki Kawazoe,
    Interpreting STM image and tunneling-current-induced rotation of cis-2-butene on a Pd(110) surface,
    Chemical Physics Letters 435 (2007) 90–95 (abstract)
  149. Na Liu, Qing-Min Ma, Zun Xie, Ying Liu and You-Cheng Li,
    Structures, stabilities and magnetic moments of small lanthanum-nickel clusters,
    Chemical Physics Letters 436 (2007) 184–188 (abstract)
  150. Xiao-Dong Wen, Jun Ren, Yong-Wang Li, Jianguo Wang and Haijun Jiao,
    NO adsorption on triangular Mo28S60 cluster,
    Chemical Physics Letters 436 (2007) 209–212 (abstract)
  151. A. Pawlukojć, W. Starosta, J. Leciejewicz, I. Natkaniec and D. Nowak,
    The molecular structure and dynamics of 2-aminopyridine-3-carboxylic acid by X-ray diffraction at 100 K, inelastic neutron scattering, infrared, Raman spectroscopy and from first principles calculations,
    Chemical Physics Letters 437 (2007) 32–37 (abstract)
  152. Nina Verdal, Sharon A. Rivera and Bruce S. Hudson,
    Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials: Azulene. A test of ab initio methods,
    Chemical Physics Letters 437 (2007) 38–44 (abstract)
  153. Gang Zhou and Wenhui Duan,
    Spin-polarized electron current from carbon-doped open armchair boron nitride nanotubes: Implication for nano-spintronic devices,
    Chemical Physics Letters 437 (2007) 83–86 (abstract)
  154. Tiezhu Meng, Chong-Yu Wang and Shan-Ying Wang,
    First-principles study of a single Ti atom adsorbed on silicon carbide nanotubes and the corresponding adsorption of hydrogen molecules to the Ti atom,
    Chemical Physics Letters 437 (2007) 224–228 (abstract)
  155. D.G. Allis, A.M. Fedor, T.M. Korter, J.E. Bjarnason and E.R. Brown,
    Assignment of the lowest-lying THz absorption signatures in biotin and lactose monohydrate by solid-state density functional theory,
    Chemical Physics Letters 440 (2007) 203–209 (abstract)
  156. Amitesh Maiti, Richard H. Gee, Robert Maxwell and Andrew P. Saab,
    Hydrogen catalysis and scavenging action of Pd-POSS nanoparticles,
    Chemical Physics Letters 440 (2007) 244–248 (abstract)
  157. Bin Wen, Jijun Zhao and Tingju Li,
    Relative stability of hydrogenated nanodiamond and nanographite from density function theory,
    Chemical Physics Letters 441 (2007) 318–321 (abstract)
  158. Takayuki Tsukamoto, Yasuyuki Ishikawa, Takayuki Natsume, Kenichi Dedachi and Noriyuki Kurita,
    A combined molecular dynamics/density-functional theoretical study on the structure and electronic properties of hydrating water molecules in the minor groove of decameric DNA duplex,
    Chemical Physics Letters 441 (2007) 136–142 (abstract)
  159. Jijun Zhao et al.,
    Lowest-energy structures of AlnPn (n=1–9) clusters from density functional theory,
    Chemical Physics Letters 443 (2007) 29–33 (abstract)
  160. Toshiaki Taniike et al.,
    A new aspect of heterogeneous catalysis: Highly reactive cis-(NO)2 dimer and Eley–Rideal mechanism for NO–CO reaction on a Co–dimer/γ–alumina catalyst,
    Chemical Physics Letters 443 (2007) 66–70 (abstract)
  161. Philippe F. Weck et al.,
    First-principles study of single-crystal uranium mono- and dinitride,
    Chemical Physics Letters 443 (2007) 82–86 (abstract)
  162. Henrik Gronbeck and John Meurig Thomas,
    Structural and electronic properties of a trimetallic nanoparticle catalyst: Ru5PtSn,
    Chemical Physics Letters 443 (2007) 337–341 (abstract)
  163. Takayuki Natsume, Yasuyuki Ishikawa, Kenichi Dedachi, Takayuki Tsukamoto and Noriyuki Kurita,
    Effect of base mismatch on the electronic properties of DNA-DNA and LNA-DNA double strands: Density-functional theoretical calculations,
    Chemical Physics Letters 446 (2007) 151–158 (abstract)
  164. Marco Gallo, Alejandra Favila and Daniel Glossman-Mitnik,
    DFT studies of functionalized carbon nanotubes and fullerenes as nanovectors for drug delivery of antitubercular compounds,
    Chemical Physics Letters 447 (2007) 105–109 (abstract)
  165. J. Otegui et al.,
    The unit cell expansion of branched polyethylene as detected by Raman spectroscopy: an experimental and simulation approach,
    Journal of Materials Science 42 (2007) 1046–1049 (abstract)
  166. Joakim Bjornstrom and Itai Panas,
    Antagonistic effect of superplasticizer and colloidal nano-silica in the hydration of Alite and Belite pastes,
    Journal of Materials Science 42 (2007) 3901–3907 (abstract)
  167. Jing Zhu, Wen-Dan Cheng, Dong-Sheng Wu, Hao Zhang, Ya-Jing Gong, Hua-Nan Tong, and Dan Zhao,
    Synthesis, Crystal Structure, and Optical Properties of LiGd5P2O13, a Layered Lithium Gadolinium Phosphate Containing One-Dimensional Li Chains,
    Inorganic Chemistry 46 (2007) 208–212 (abstract)
  168. Graham N. George, Kimberly Johnson Nelson, Hugh H. Harris, Christian J. Doonan, and K. V. Rajagopalan,
    Interaction of Product Analogues with the Active Site of Rhodobacter Sphaeroides Dimethyl Sulfoxide Reductase,
    Inorganic Chemistry 46 (2007) 3097–3104 (abstract)
  169. YongZhong Jia et al.,
    Three Novel Phases in the Sm-Co-Ga System. Syntheses, Crystal and Electronic Structures, and Electrical and Magnetic Properties,
    Inorganic Chemistry 46 (2007) 4177–4186 (abstract)
  170. Jared P. Smit et al.,
    A Spectroscopic and Computational Investigation of the Vanadomolybdate Local Structure in the Lyonsite Phase Mg2.5VMoO8,
    Inorganic Chemistry 46 (2007) 6556–6564 (abstract)
  171. Wayne Ouellette, Bruce S. Hudson, and Jon Zubieta,
    Hydrothermal and Structural Chemistry of the Zinc(II)- and Cadmium(II)-1,2,4-Triazolate Systems,
    Inorganic Chemistry 46 (2007) 4887–4904 (abstract)
  172. Francesco Caruso et al.,
    Synthesis, Molecular Structure (X-ray and DFT), and Solution Behavior of Titanium 4-Acyl-5-pyrazolonates. Correlations with Related Antitumor β-Diketonato Derivatives,
    Inorganic Chemistry 46 (2007) 7553–7560 (abstract)
  173. Ning Chen, Er-Yun Zhang, Kai Tan, Chun-Ru Wang, and Xin Lu,
    Size Effect of Encaged Clusters on the Exohedral Chemistry of Endohedral Fullerenes: A Case Study on the Pyrrolidino Reaction of ScxGd3-xN@C80 (x = 0-3),
    Org. Lett. 9 (2007) 2011–2013 (abstract)
  174. I. Arvidsson and K. Larsson,
    Adsorption of H, NHx, BHx and BBrx on a (110) surface of c-BN: A quantum-mechanical DFT study,
    Diamond and Related Materials 16 (2007) 131–137 (abstract)
  175. Zejian Liu, Qi Zhang and Lu-Chang Qin,
    Reduction in the electronic band gap of titanium oxide nanotubes,
    Solid State Communications 141 (2007) 168–171 (abstract)
  176. Qing-Min Ma, Zun Xie, Jing Wang, Ying Liu and You-Cheng Li,
    Structures, binding energies and magnetic moments of small iron clusters: A study based on all-electron DFT,
    Solid State Communications 142 (2007) 114–119 (abstract)
  177. Aurora J. Cruz Cabeza, Graeme M. Day, W. D. Samuel Motherwell and William Jones,
    Solvent inclusion in form II carbamazepine,
    Chem. Commun. (2007) 1600–1602 (abstract)
  178. Samuel A. French, Devis Di Tommaso, Antonio Zanotti-Gerosa, Fred Hancock and C. Richard A. Catlow,
    New insights into the enantioselectivity in the hydrogenation of prochiral ketones,
    Chem. Commun. (2007) 2381–2383 (abstract)
  179. Diganta Kalita, Ramesh Ch. Deka, and Nashreen S. Islam,
    Density functional studies on structure and reactivity of a dinuclear peroxovanadate(V) complex,
    Inorganic Chemistry Communications 10 (2007) 45–48 (abstract)
  180. Werner Janse van Rensburg, Jan-Albert van den Berg, and Petrus J. Steynberg,
    Role of MAO in Chromium-Catalyzed Ethylene Tri- and Tetramerization: A DFT Study,
    Organometallics 26 (2007) 1000–1003 (abstract)
  181. Jinping Wu et al.,
    Computational Study on the Relative Reactivities of Cobalt and Nickel Amidinates via β-H Migration,
    Organometallics 26 (2007) 2803–2805 (abstract)
  182. L.Q. Chen, Z.C. Qiu, C.Y. Wang and T. Yu,
    Electronic effect of boron impurity on the kink in bcc iron,
    Journal of Alloys and Compounds 428 (2007) 49–53 (abstract)
  183. Pratik P. Dholabhai and Asok K. Ray,
    A density functional study of carbon monoxide adsorption on (1 0 0) surface of γ-uranium,
    Journal of Alloys and Compounds 444-445 (2007) 356–362 (abstract)
  184. Jian-jie Liang,
    LiAl-substitution into the MgH2 structure may improve the hydrogen storage processes,
    Journal of Alloys and Compounds 446-447 (2007) 72–79 (abstract)
  185. Rui-Juan Feng, Xiao-Hong Xu and Hai-Shun Wu,
    Electronic structure and magnetism in (CoPt)n(n≤5) clusters,
    Journal of Magnetism and Magnetic Materials 308 (2007) 131–136 (abstract)
  186. Aurora J. Cruz Cabeza, Graeme M. Day, W. D. Samuel Motherwell, and William Jones,
    Importance of Molecular Shape for the Overall Stability of Hydrogen Bond Motifs in the Crystal Structures of Various Carbamazepine-Type Drug Molecules,
    Crystal Growth and Design 7 (2007) 100–107 (abstract)
  187. Stanislaw Krukowski et al.,
    Adsorption and dissolution of nitrogen in lithium–QM DFT investigation,
    Journal of Crystal Growth 304 (2007) 299–309 (abstract)
  188. Hery Jon, Yasunori Oumi, Keiji Itabashi and Tsuneji Sano,
    Role of ammonium fluoride in crystallization process of beta zeolite,
    Journal of Crystal Growth 307 (2007) 177–184 (abstract)
  189. Dan Wang et al.,
    Effects of hole doping on selectivity of naphthalene towards single-wall carbon nanotubes,
    Computational Materials Science 40 (2007) 354–358 (abstract)
  190. D.F. Plant, G. Maurin, I. Deroche and P.L. Llewellyn,
    Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+-CO2 force field,
    Microporous and Mesoporous Materials 99 (2007) 70–78 (abstract)
  191. Yasunori Oumi, Takehide Kanai, Baowang Lu and Tsuneji Sano,
    Structural and physico-chemical properties of high-silica mordenite,
    Microporous and Mesoporous Materials 101 (2007) 127–133 (abstract)
  192. Baowang Lu, Takahide Kanai, Yasunori Oumi and Tsuneji Sano,
    Aluminum distribution in high-silica mordenite,
    Journal of Porous Materials 14 (2007) 89–96 (abstract)
  193. Hugh H. Harris and Ian G. Dance,
    Iron-carbon clusters: Geometric structures and interconversions,
    Polyhedron 26 (2007) 250–265 (abstract)
  194. Cheolbeom Bae, Gwanghoon Kwag and Malcolm E. Kenney,
    Synthesis and characterization of near-infrared absorption tin octabutoxy naphthalocyanines,
    Polyhedron 26 (2007) 2810–2816 (abstract)
  195. Stéphane Loridant, Mathieu Digne, Marlène Daniel, Thierry Huard,
    Concentrated Fe(III)-nitrilotriacetate solutions: study by Raman spectroscopy and ab initio calculations,
    Journal of Raman Spectroscopy 38 (2007) 44–525 (abstract)
  196. J.R. Tobias Johnsson Wass, Itai Panas, Jón Ásbjörnsson and Elisabet Ahlberg,
    Quantum chemical modelling of oxygen reduction on cobalt hydroxide and oxyhydroxide,
    Journal of Electroanalytical Chemistry 599 (2007) 295–312 (abstract)
  197. Yasuyuki Ishikawa, Juan J. Mateo, Donald A. Tryk and Carlos R. Cabrera,
    Direct molecular dynamics and density-functional theoretical study of the electrochemical hydrogen oxidation reaction and underpotential deposition of H on Pt(111),
    Journal of Electroanalytical Chemistry 607 (2007) 37–46 (abstract)
  198. M. J. Mora-Fonz, S. Hamad, C. R. A. Catlow,
    Modelling nucleation and nano-particle structures,
    Molecular Physics 105 (2007) 177–187 (abstract)
  199. Ying Xu, Wen-Kai Chen, Shu-Hong Liu, Mei-Juan Cao and Jun-Qian Li,
    Interaction of photoactive catechol with TiO2 anatase (101) surface: A periodic density functional theory study,
    Chemical Physics 331 (2007) 275–282 (abstract)
  200. David F. Plusquellic, Karen Siegrist, Edwin J. Heilweil, Okan Esenturk,
    Applications of Terahertz Spectroscopy in Biosystems,
    ChemPhysChem 8 (2007) 2412–2431 (abstract)
  201. L. Cano-Cortes et al.,
    Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ,
    The European Physical Journal B 56 (2007) 173–176 (abstract)
  202. M. X. Chen, X. H. Yan and S. Wei,
    Structures and magnetic properties of AunTi2+ (n≤7) clusters,
    The European Physical Journal D 41 (2007) 513–517 (abstract)
  203. J. Wang, J. Zhao, L. Ma and G. Wang,
    First-principles study of structural evolution of medium-sized SiN clusters (41≤N≤50) within stuffed fullerene cages,
    The European Physical Journal D 45 (2007) 289–294 (abstract)
  204. Yingfeng Li et al.,
    Lattice vibration of Sr3TaGa3Si2O14 single crystal,
    Physica Status Solidi (b) 244 (2007) 518–528 (abstract)
  205. R. Togashi et al.,
    First-principles calculation and X-ray absorption fine structure analysis of Fe doping mechanism for semi-insulating GaN growth on GaAs substrates,
    Physica Status Solidi (b) 244 (2007) 1862–1866 (abstract)
  206. Yanting Yang, Hua Geng, Zhigang Shuai and Junbiao Peng,
    First-principles electronic structure of light-emitting and transport materials: Zinc(II)2-(2-hydroxyphenyl)benzothiazolate,
    Synthetic Metals 156 (2007) 1287–1291 (abstract)
  207. Shun-Liu Deng et al.,
    1,6-Bis(4-methoxyphenylsulfanyl) perchlorofluoranthene: A molecule with sandwiched π-π stacking linked by a flexible five-membered ring,
    Journal of Molecular Structure 829 (2007) 51–56 (abstract)
  208. M. Koyama et al.,
    Combinatorial Computational Chemistry Approach for Materials Design: Applications in deNOx Catalysis, Fischer-Tropsch Synthesis, Lanthanoid Complex, and Lithium Ion Secondary Battery,
    Combinatorial Chemistry & High Throughput Screening 10 (2007) 99–110 (abstract)
  209. Theo Kurten et al.,
    A density functional study on water-sulfuric acid-ammonia clusters and implications for atmospheric cluster formation,
    Journal of Geophysical Research 112 (2007) D04210 (abstract)
  210. Andrew P. Hard, Stewart F. Parker, Upali A. Jayasooriya,
    Vibrational Spectroscopic Analysis of Chlorosilanes and Siloxane Oligomers: Implications for the Spectra of Polydimethylsiloxanes,
    Applied Spectroscopy 61 (2007) 314–320 (abstract)
  211. Pratik P Dholabhai and Asok K Ray,
    A density functional study of atomic oxygen and carbon adsorptions on (100) surface of γ-Uranium,
    Physica Scripta 75 (2007) 506–514 (abstract)
  212. Chen Luo et al.,
    First principles study of small palladium cluster growth and isomerization,
    International Journal of Quantum Chemistry 107 (2007) 1632–1641 (abstract)
  213. Ajeet Singh, Shampa Chakraborty, and Bishwajit Ganguly,
    Computational Study of Urea and Its Homologue Glycinamide: Conformations, Rotational Barriers, and Relative Interactions with Sodium Chloride,
    Langmuir 23 (2007) 5406–5411 (abstract)
  214. German L. Perlovich, Artem O. Surov, Lars Kr. Hansen, Annette Bauer-Brandl,
    Energetic aspects of diclofenac acid in crystal modifications and in solutions - mechanism of solvation, partitioning and distribution,
    Journal of Pharmaceutical Sciences 96 (2007) 1031–1042 (abstract)
  215. Lei-Ming Wang et al.,
    Doping Golden Buckyballs: Cu@Au16- and Cu@Au17- Cluster Anions,
    Angewandte Chemie International Edition 46 (2007) 2915–2918 (abstract)
  216. Zexing Cao, Yirong Mo, Walter Thiel,
    Deprotonation Mechanism of NH4+ in the Escherichia coli Ammonium Transporter AmtB: Insight from QM and QM/MM Calculations,
    Angewandte Chemie International Edition 46 (2007) 6811–6815 (abstract)
  217. Mei Chi et al.,
    Density functional theory of Polonium-doped endohedral fullerenes Po@Ci60,
    Journal of Molecular Structure: THEOCHEM 807 (2007) 121–124 (abstract)
  218. Shun Xu, Gang Wang, Hong-Min Liu, Lin-Jiang Wang and Hui-Fang Wang,
    A DMol3 study on the reaction between trans-resveratrol and hydroperoxyl radical: Dissimilarity of antioxidant activity among O-H groups of trans-resveratrol,
    Journal of Molecular Structure: THEOCHEM 809 (2007) 79–85 (abstract)
  219. Daniel Glossman-Mitnik,
    CHIH-DFT computational molecular characterization of acenaphto[1,2-c]-1,2,5-thiadiazole 1,1-dioxide,
    Journal of Molecular Structure: THEOCHEM 811 (2007) 373–378 (abstract)
  220. Devis Di Tommaso, Samuel A. French and C. Richard A. Catlow,
    The H2-hydrogenation of ketones catalysed by ruthenium(II) complexes: A density functional theory study,
    Journal of Molecular Structure: THEOCHEM 812 (2007) 39–49 (abstract)
  221. TingTing Huang, Kai Tan, and MengHai Lin,
    A theoretical exploration of the interaction of adsorptive molecules with the ZnS clusters,
    Journal of Molecular Structure: THEOCHEM 821 (2007) 101–105 (abstract)
  222. Ingrid T. Sabbagh and Perry T. Kaye,
    The regiospecific synthesis of 8-bromocamphor revisited - A DFT computational study,
    Journal of Molecular Structure: THEOCHEM 847 (2007) 32–38 (abstract)
  223. G. Rosas, R. Esparza, H.B. Liu, J.A. Ascencio and R. Perez,
    Mechanical alloying synthesis of carbon nanotubes in the presence of AlFe small clusters,
    Materials Letters 61 (2007) 860–863 (abstract)
  224. S. Senthilarasu, S. H. Lee,
    Photoconduction and transport mechanisms in polycrystalline zincphthalocyanine thin films,
    Crystal Research and Technology 42 (2007) 504–510 (abstract)
  225. Agata M. Trzcinska-Daneluti et al.,
    RRM Proteins Interacting with the Cap Region of Topoisomerase I,
    Journal of Molecular Biology 369 (2007) 1098–1112 (abstract)
  226. Abdul Rajjak Shaikh et al.,
    Oxidation mechanism in the metabolism of ( S )- N -[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling,
    Journal of Molecular Modeling 13 (2007) 851–860 (abstract)
  227. Mohamed Ismael et al.,
    A DFT Study of the Heme Role in the N-Demethylation of Theophylline Mediated by Compound I of Cytochrome P450,
    Materials Transactions 48 (2007) 730–734 (article)
  228. Qiang Pei et al.,
    Theoretical Study on the ATP Hydrolysis Mechanism of HisP Protein, the ATP-Binding Subunit of ABC Transporter,
    Materials Transactions 48 (2007) 735–739 (abstract)
  229. Abhijit Chatterjee and Yoshiyuki Kawazoe,
    Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Metal Cluster Interaction over Oxide Surface,
    Materials Transactions 48 (2007) 2152–2158 (abstract)
  230. Timothy G. Cooper, William Jones, W. D. Samuel Motherwell and Graeme M. Day,
    Database guided conformation selection in crystal structure prediction of alanine,
    CrystEngComm 9 (2007) 595–602 (abstract)
  231. Burgert Blom, Gunter Klatt, Jack C.Q. Fletcher and John R. Moss,
    Computational investigation of ethene trimerisation catalysed by cyclopentadienyl chromium complexes,
    Inorganica Chimica Acta 360 (2007) 2890–2896 (abstract)
  232. Chen Lv et al.,
    Theoretical Study on the Electronic and Electrical Properties of p-Type Transparent Conducting Metal Oxides,
    Japanese Journal of Applied Physics 46 (2007) 2602–2608 (abstract)
  233. Hikari Suzuki, Rie Togashi, Hisashi Murakami1, Yoshinao Kumagai, and Akinori Koukitu,
    Theoretical Analysis for Surface Reconstruction of AlN and InN in the Presence of Hydrogen,
    Japanese Journal of Applied Physics 46 (2007) 5512–5115 (abstract)
  234. Ma Qing-Min, Xie Zun, Liu Ying and Li You-Cheng,
    Configurations, Electronic Structure and Magnetic Ordering of Small Manganese Clusters,
    Chinese Phys. Lett. 24 (2007) 1908–1911 (abstract)
  235. Xie Zun, Ma Qing-Min, Wang Jing, Liu Ying and Li You-Cheng,
    Effects of charge on the structures and spin moments of Ni13 cluster,
    Chinese Physics 16 (2007) 3637–3641 (abstract)
  236. Bin Li and Jian-guo Hou,
    Characterizing and Manipulating Individual Molecules by Scanning Tunneling Microscopy,
    Chinese Journal of Chemical Physics 20 (2007) 468–474 (abstract)
  237. Fernando Alvarez-Ramirez and Yosadara Ruiz-Morales,
    Ab Initio Molecular Dynamics Calculations of the Phase Transformation Mechanism for the Formation of TiO2 Titanate-Type Nanosheets from Anatase,
    Chem. Mater. 19 (2007) 2947–2959 (abstract)
  238. Bin Song and Pei-Lin Cao,
    Geometrical and electronic properties of GanN2 (n=1-18) clusters: A density-functional investigation,
    Physics Letters A 366 (2007) 324–331 (abstract)
  239. Jianguang Wang, Jijun Zhao, Li Ma, Baolin Wang and Guanghou Wang,
    Structure and magnetic properties of cobalt doped Sin (n=2-14) clusters,
    Physics Letters A 367 (2007) 335–344 (abstract)
  240. H. Eguchi, K. Iwatsubo and Y. Ishikawa,
    Isoform-Selective Regulation of Adenylyl Cyclase by Forskolin Derivatives: Prediction of Selectivity by Computer-Based Analysis,
    Letters in Drug Design & Discovery 4 (2007) 434–441 (abstract)
  241. Weihua Tang et al.,
    Conjugated Copolymers Based on Fluorene-Thieno[3,2-b]thiophene for Light-Emitting Diodes and Photovoltaic Cells,
    Macromolecules 40 (2007) 6164–6171 (abstract)
  242. Yongjin Park, Rob J.W.E. Lahaye and Young Hee Lee,
    Adsorption of Pt on defective carbon nanotube walls: a DFT approach,
    Computer Physics Communications 177 (2007) 46 (abstract)
  243. Anne Carton, Adel Mesbah, Thomas Mazet, Florence Porcher and Michel Francois,
    Ab initio crystal structure of nickel(II) hydroxy-terephthalate by synchrotron powder diffraction and magnetic study,
    Solid State Sciences 9 (2007) 465–471 (abstract)
  244. Ian Dance,
    Elucidating the Coordination Chemistry and Mechanism of Biological Nitrogen Fixation,
    Chemistry - An Asian Journal 2 (2007) 936–946 (abstract)
  245. Xiuli Dong, Qi Wang, Tao Wu and Haihua Pan,
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    Biophysical Journal 93 (2007) 750–759 (abstract)
  246. Vesna Serrano, Wenge Liu and Stefan Franzen,
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    Biophysical Journal 93 (2007) 2429–2435 (abstract)
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    Materials Chemistry and Physics 103 (2007) 305–311 (abstract)
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    Materials Characterization 58 (2007) 694–700 (abstract)
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    New conjugated azomethines containing triphenylamine core - Characterization and properties,
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    Fuel Processing Technology 88 (2007) 967–976 (abstract)
  252. Yun-Xiang Pan, You Han and Chang-Jun Liu,
    Pathways for steam reforming of dimethyl ether under cold plasma conditions: A DFT study,
    Fuel 86 (2007) 2300–2307 (abstract)
  253. Toshiaki Taniike, Minoru Terano,
    Coadsorption and Support-Mediated Interaction of Ti Species with Ethyl Benzoate in MgCl2-Supported Heterogeneous Ziegler-Natta Catalysts Studied by Density Functional Calculations,
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  258. P. Parisse, S. Picozzi, L. Ottaviano,
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  259. Viacheslav A. Petrov, Steve Lustig and Will Marshall,
    Reactivity of fluorinated sulfur-containing heterocycles towards nucleophilic and oxidizing reagents,
    Journal of Fluorine Chemistry 128 (2007) 1227–1334 (abstract)
  260. Giulio Scocchi, Paola Posocco, Andrea Danani, Sabrina Pricl and Maurizio Fermeglia,
    To the nanoscale, and beyond! Multiscale molecular modeling of polymer-clay nanocomposites,
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