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 - 2009

  1. Min Dai, Yu Wang, Jinhee Kwon, Mathew D. Halls and Yves J. Chabal,
    Nitrogen interaction with hydrogen-terminated silicon surfaces at the atomic scale,
    Nature Materials 8 (2009) 825–830 ( abstract )
  2. Jing Zhou et al.,
    Electronic-Type- and Diameter-Dependent Reduction of Single-Walled Carbon Nanotubes Induced by Adsorption of Electron-Donor Molecules,
    Small 5 (2009) 244–255 ( abstract )
  3. Xiuyun Zhang, Jinlan Wang, Yi Gao and Xiao Cheng Zeng,
    Ab Initio Study of Structural and Magnetic Properties of TMn(ferrocene)n+1 (TM = Sc, Ti, V, Mn) Sandwich Clusters and Nanowires (n = ∞),
    ACS Nano 3 (2009) 537–545 ( abstract )
  4. Yafei Li, Zhen Zhou, Panwen Shen and Zhongfang Chen,
    Spin Gapless Semiconductor-Metal-Half-Metal Properties in Nitrogen-Doped Zigzag Graphene Nanoribbons,
    ACS Nano 3 (2009) 1952–1958 ( abstract )
  5. Xiuyun Zhang, Man-Fai Ng, Yanbiao Wang, Jinlan Wang, Shuo-Wang Yang,
    Theoretical Studies on Structural, Magnetic, and Spintronic Characteristics of Sandwiched EunCOTn+1 (n = 1-4) Clusters,
    ACS Nano 3 (2009) 2515–2522 ( abstract )
  6. Bilu Liu et al.,
    Growth Velocity and Direct Length-Sorted Growth of Short Single-Walled Carbon Nanotubes by a Metal-Catalyst-Free Chemical Vapor Deposition Process,
    ACS Nano 3 (2009) 3421–3430 ( abstract )
  7. E. L. de Oliveira, E. L. Albuquerque, J. S. de Sousa, and G. A. Farias,
    Radiative transitions in P- and B-doped silicon nanocrystals,
    Applied Physics Letters 94 (2009) 103114 ( abstract )
  8. Y. H. Lu et al.,
    Effects of edge passivation by hydrogen on electronic structure of armchair graphene nanoribbon and band gap engineering,
    Applied Physics Letters 94 (2009) 122111 ( abstract )
  9. Xiaolong Zou et al.,
    Preparing spin-polarized scanning tunneling microscope probes on capped carbon nanotubes by Fe doping: A first-principles study,
    Applied Physics Letters 94 (2009) 193106 ( abstract )
  10. Menghao Wu, Xiaojun Wu, Yi Gao, and X. C. Zeng,
    Materials design of half-metallic graphene and graphene nanoribbons,
    Applied Physics Letters 94 (2009) 223111 ( abstract )
  11. Jian Zhou, Miao Miao Wu, Xiao Zhou, and Qiang Sun,
    Tuning electronic and magnetic properties of graphene by surface modification,
    Applied Physics Letters 95 (2009) 103108 ( abstract )
  12. Zhiwen Yang, Bin Wen, Roderick Melnik, Shan Yao, and Tingju Li,
    Geometry dependent current-voltage characteristics of ZnO nanostructures: A combined nonequilibrium Green's function and density functional theory study,
    Applied Physics Letters 95 (2009) 192101 ( abstract )
  13. Aloysius Soon, Xiang-Yuan Cui, Bernard Delley, Su-Huai Wei, and Catherine Stampfl,
    Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-δO,
    Physical Review B 79 (2009) 035205 ( abstract )
  14. X. M. Duan and C. Stampfl,
    Defect complexes and cluster doping of InN: First-principles investigations,
    Physical Review B 79 (2009) 035207 ( abstract )
  15. Hieu Chi Dam et al.,
    Substrate-mediated interactions of Pt atoms adsorbed on single-wall carbon nanotubes: Density functional calculations,
    Physical Review B 79 (2009) 115426 ( abstract )
  16. Junjie Wang et al.,
    Adsorption of atomic and molecular oxygen on 3C-SiC(111) and (-1-1-1) surfaces: A first-principles study,
    Physical Review B 79 (2009) 125304 ( abstract )
  17. X. M. Duan and C. Stampfl,
    Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles,
    Physical Review B 79 (2009) 174202 ( abstract )
  18. Damien J. Carter and Catherine Stampfl,
    Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles,
    Physical Review B 79 (2009) 195302 ( abstract )
  19. Nguyen Thanh Cuong, Ayumu Sugiyama, Akihiko Fujiwara, Tadaoki Mitani, and Dam Hieu Chi,
    Density functional study of Pt4 clusters adsorbed on a carbon nanotube support,
    Physical Review B 79 (2009) 235417 ( abstract )
  20. C. S. Liu and Z. Zeng,
    Ionization-induced enhancement of hydrogen storage in metalized C2H4 and C5H5 molecules,
    Physical Review B 79 (2009) 245419 ( abstract )
  21. B. P. Andreasson et al.,
    Detecting oxygen vacancies in SrTiO3 by 3d transition-metal tracer ions,
    Physical Review B 80 (2009) 212103 ( abstract )
  22. M. Medarde et al.,
    Charge disproportionation in RNiO3 perovskites (R=rare earth) from high-resolution x-ray absorption spectroscopy,
    Physical Review B 80 (2009) 245105 ( abstract )
  23. L. Xu et al.,
    Field electron emission enhancement of amorphous carbon through a niobium carbide buffer layer,
    Journal of Applied Physics 105 (2009) 014302 ( abstract )
  24. Z. M. Ao, Q. Jiang, R. Q. Zhang, T. T. Tan, and S. Li,
    Al doped graphene: A promising material for hydrogen storage at room temperature,
    Journal of Applied Physics 105 (2009) 074307 ( abstract )
  25. D. Terentyev, N. Juslin, K. Nordlund and N. Sandberg,
    Fast three dimensional migration of He clusters in bcc Fe and Fe-Cr alloys,
    Journal of Applied Physics 105 (2009) 103509 ( abstract )
  26. C. C. Yang and S. Li,
    Size-dependent formation enthalpy of nanoclusters,
    Journal of Applied Physics 106 (2009) 023519 ( abstract )
  27. F. Tavazza, L. E. Levine, and A. M. Chaka,
    Elongation and breaking mechanisms of gold nanowires under a wide range of tensile conditions,
    Journal of Applied Physics 106 (2009) 043522 ( abstract )
  28. X. Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl,
    First-principles investigation of Mn δ-layer doped GaN/AlN/GaN (0001) tunneling junctions,
    Journal of Applied Physics 106 (2009) 043711 ( abstract )
  29. Xiaojun Wu and Xiao Cheng Zeng,
    Periodic Graphene Nanobuds,
    Nano Letters 9 (2009) 250–256 ( abstract )
  30. Xiaojun Wu, Yong Pei and Xiao Cheng Zeng,
    B2C Graphene, Nanotubes, and Nanoribbons,
    Nano Letters 9 (2009) 1577–1582 ( abstract )
  31. Jia Li, Gang Zhou, Ying Chen, Bing-Lin Gu, and Wenhui Duan,
    Magnetism of C Adatoms on BN Nanostructures: Implications for Functional Nanodevices,
    Journal of the American Chemical Society 131 (2009) 1796–1801 ( abstract )
  32. Hua Gui Yang et al.,
    Solvothermal Synthesis and Photoreactivity of Anatase TiO2 Nanosheets with Dominant {001} Facets,
    Journal of the American Chemical Society 131 (2009) 4078–4083 ( abstract )
  33. Jing Zhang et al.,
    Spontaneous Chiral Resolution in Supramolecular Assembly of 2,4,6-Tris(2-pyridyl)-1,3,5-triazine on Au(111),
    Journal of the American Chemical Society 131 (2009) 5885–5890 ( abstract )
  34. Peter M. Ryan, Lucile C. Teague and John J. Boland,
    Frontier Orbital Description of the Si(100) Surface: A Route to Symmetry-Allowed and Concerted [2 + 2] Cycloadditions,
    Journal of American Chemical Society 131 (2009) 6768–6774 ( abstract )
  35. Bulumoni Kalita and Ramesh C. Deka,
    Reaction Intermediates of CO Oxidation on Gas Phase Pd4 Clusters: A Density Functional Study,
    Journal of the American Chemical Society 131 (2009) 13252–13254 ( abstract )
  36. Yong Pei, Yi Gao, Nan Shao and Xiao Cheng Zeng,
    Thiolate-Protected Au20(SR)16 Cluster: Prolate Au8 Core with New [Au3(SR)4] Staple Motif,
    Journal of the American Chemical Society 131 (2009) 13619–13621 ( abstract )
  37. John J. Low et al.,
    Virtual High Throughput Screening Confirmed Experimentally: Porous Coordination Polymer Hydration,
    Journal of the American Chemical Society 131 (2009) 15834–15842 ( abstract )
  38. Liping Liu et al.,
    Shape Control of CdSe Nanocrystals with Zinc Blende Structure,
    Journal of the American Chemical Society 131 (2009) 16423–16429 ( abstract )
  39. Sarit Dhar et al.,
    Chemical Properties of Oxidized Silicon Carbide Surfaces upon Etching in Hydrofluoric Acid,
    Journal of the American Chemical Society 131 (2009) 16808–16813 ( abstract )
  40. Yu Lin Zhong, Wibowo Ng, Jia-Xiang Yang and Kian Ping Loh,
    Electrostatically Self-Assembled Polyoxometalates on Molecular-Dye-Functionalized Diamond,
    Journal of the American Chemical Society 131 (2009) 18293–18298 ( abstract )
  41. Nan Shao, Yong Pei, Yi Gao and Xiao Cheng Zeng,
    Onset of Double Helical Structure in Small-Sized Homoleptic Gold Thiolate Clusters,
    J. Phys. Chem. A 113 (2009) 629–632 ( abstract )
  42. Daniel E. Bacelo and R. C. Binning, Jr.,
    DFT Comparison of Fe2+ Hydration in the Binding Sites of the Ferroxidase Center of Bullfrog M Ferritin,
    J. Phys. Chem. A 113 (2009) 1189–1198 ( abstract )
  43. Ying-Chun Li et al.,
    Density Functional Theory Studies of Aun+(CH3OH)m (n = 3, 5, m = 1-5) Complexes,
    J. Phys. Chem. A 113 (2009) 1353–1359 ( abstract )
  44. David J. Henry and Irene Yarovsky,
    Dissociative Adsorption of Hydrogen Molecule on Aluminum Clusters: Effect of Charge and Doping,
    J. Phys. Chem. A 113 (2009) 2565–2571 ( abstract )
  45. T. Van Regemorter and K. Larsson,
    Effect of Substitutional N on Important Chemical Vapor Deposition Diamond Growth Steps,
    J. Phys. Chem. A 113 (2009) 3274–3284 ( abstract )
  46. Patrick M. Hakey, Damian G. Allis, Wayne Ouellette and Timothy M. Korter,
    Cryogenic Terahertz Spectrum of (+)-Methamphetamine Hydrochloride and Assignment Using Solid-State Density Functional Theory,
    J. Phys. Chem. A 113 (2009) 5119–5127 ( abstract )
  47. Xiuyun Zhang, Jinlan Wang and Xiao Cheng Zeng,
    Ab Initio Study of Structural, Electronic, and Magnetic Properties of Vn(C60)m Complexes,
    J. Phys. Chem. A 113 (2009) 5406–5413 ( abstract )
  48. John F. Gaff and Stefan Franzen,
    Excited-State Geometry Method for Calculation of the Absolute Resonance Raman Cross Sections of the Aromatic Amino Acids,
    J. Phys. Chem. A 113 (2009) 5414–5422 ( abstract )
  49. David J. Henry, Adrian Varano and Irene Yarovsky,
    First Principles Investigation of H Addition and Abstraction Reactions on Doped Aluminum Clusters,
    J. Phys. Chem. A 113 (2009) 5832–5837 ( abstract )
  50. Chad Killblane, Yi Gao, Nan Shao and Xiao Cheng Zeng,
    Search for Lowest-Energy Nonclassical Fullerenes III: C22,
    J. Phys. Chem. A 113 (2009) 8839&ndah;8844 ( abstract )
  51. Ruben E. Estrada-Salas and Ariel A. Valladares,
    Exploring the Surface Reactivity of 3d Metal Endofullerenes: A Density-Functional Theory Study,
    J. Phys. Chem. A 113 (2009) 10299–10305 ( abstract )
  52. Patrick M. Hakey, Matthew R. Hudson, Damian G. Allis, Wayne Ouellette and Timothy M. Korter,
    Examination of Phencyclidine Hydrochloride via Cryogenic Terahertz Spectroscopy, Solid-State Density Functional Theory, and X-ray Diffraction,
    J. Phys. Chem. A 113 (2009) 13013–13022 ( abstract )
  53. Yosslen Aray et al.,
    First-Principles Study of Low Miller Index Ni3S2 Surfaces in Hydrotreating Conditions,
    J. Phys. Chem. B 113 (2009) 3058–3070 ( abstract )
  54. Claire E. White, John L. Provis, Daniel P. Riley, Gordon J. Kearley, Jannie S. J. van Deventer,
    What Is the Structure of Kaolinite? Reconciling Theory and Experiment,
    J. Phys. Chem. B 113 (2009) 6756–6765 ( abstract )
  55. T. G. Abi, Amit Anand and Srabani Taraphder,
    Proton Affinities of Some Amino Acid Side Chains in a Restricted Environment,
    J. Phys. Chem. B 113 (2009) 9570–9576 ( abstract )
  56. Zhiping Wang, Liang Zhang, Xiaohua Chen, Robert I. Cukier and Yuxiang Bu,
    Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations,
    J. Phys. Chem. B 113 (2009) 8222–8226 ( abstract )
  57. Xiaohua Chen et al.,
    Proton-Regulated Electron Transfers from Tyrosine to Tryptophan in Proteins: Through-Bond Mechanism versus Long-Range Hopping Mechanism,
    J. Phys. Chem. B 113 (2009) 16681–16688 ( abstract )
  58. Abraham F. Jalbout,
    Metallo[endo]fullerene-Amino Acid Interactions. A Theoretical Study,
    J. Phys. Chem. C 113 (2009) 504–511 ( abstract )
  59. Jinhee Kwon et al.,
    In Situ Infrared Characterization during Atomic Layer Deposition of Lanthanum Oxide,
    J. Phys. Chem. C 113 (2009) 654–660 ( abstract )
  60. Chun Wang et al.,
    First-Principles Calculations on the Emission Properties of Pristine and N-Doped Carbon Nanotubes,
    J. Phys. Chem. C 113 (2009) 812–818 ( abstract )
  61. Jian-guo Wang, Yong-an Lv, Xiao-nian Li and Mingdong Dong,
    Point-Defect Mediated Bonding of Pt Clusters on (5,5) Carbon Nanotubes,
    J. Phys. Chem. C 113 (2009) 890–893 ( abstract )
  62. D. Liu, J. S. Lian and Q. Jiang,
    Surface Energy and Electronic Structures of Ag Quasicrystal Clusters,
    J. Phys. Chem. C 113 (2009) 1168–1170 ( abstract )
  63. W. Liu, Y. H. Zhao, Y. Li, Q. Jiang and E. J. Lavernia,
    Enhanced Hydrogen Storage on Li-Dispersed Carbon Nanotubes,
    J. Phys. Chem. C 113 (2009) 2028–2033 ( abstract )
  64. Sara E. Mason, Christopher R. Iceman, Kunaljeet S. Tanwar, Thomas P. Trainor and Anne M. Chaka,
    Pb(II) Adsorption on Isostructural Hydrated Alumina and Hematite (0001) Surfaces: A DFT Study,
    J. Phys. Chem. C 113 (2009) 2159–2170 ( abstract )
  65. Lin Lai et al.,
    Magnetic Properties of Fully Bare and Half-Bare Boron Nitride Nanoribbons,
    J. Phys. Chem. C 113 (2009) 2273–2276 ( abstract )
  66. Ruibin Jiang, Wenyue Guo, Ming Li, Dianling Fu and Honghong Shan,
    Density Functional Investigation of Methanol Dehydrogenation on Pd(111),
    J. Phys. Chem. C 113 (2009) 4188–4197 ( abstract )
  67. Long-Hua Li, Ling Chen, Li-Ming Wu and Jun-Qian Li,
    Can the Localization Regime of [GaNNW/BNNT] Nanocables Change from Type II to Type I? First-Principles Studies,
    J. Phys. Chem. C 113 (2009) 4321–4326 ( abstract )
  68. Chuan-Ming Wang, Yang-Dong Wang, Zai-Ku Xie and Zhi-Pan Liu,
    Methanol to Olefin Conversion on HSAPO-34 Zeolite from Periodic Density Functional Theory Calculations: A Complete Cycle of Side Chain Hydrocarbon Pool Mechanism,
    J. Phys. Chem. C 113 (2009) 4584–4591 ( abstract )
  69. R. D. Parra and H. H. Farrell,
    Binding Energy of Metal Oxide Nanoparticles,
    J. Phys. Chem. C 113 (2009) 4786–4791 ( abstract )
  70. Jack Yang, Sean Li, Yang Zhao, Yang Zhao,
    Size Dependence and Spatial Variation of Electronic Structure in Nonpolar ZnO Nanobelts,
    J. Phys. Chem. C 113 (2009) 4804–4808 ( abstract )
  71. Lu Wang, Jijun Zhao, Fengyu Li, Haiping Fang and Jian Ping Lu,
    First-Principles Study of Water Chains Encapsulated in Single-Walled Carbon Nanotube,
    J. Phys. Chem. C 113 (2009) 5368–5375 ( abstract )
  72. Quanzi Yuan, Ya-Pu Zhao, Limiao Li and Taihong Wang,
    Ab Initio Study of ZnO-Based Gas-Sensing Mechanisms: Surface Reconstruction and Charge Transfer,
    J. Phys. Chem. C 113 (2009) 6107–6113 ( abstract )
  73. Meng Zhang, Li-Ming He, Li-Xia Zhao, Xiao-Juan Feng and You-Hua Luo,
    Tuning Magnetic Moments by 3d Transition-Metal-Doped Au6 Clusters,
    J. Phys. Chem. C 113 (2009) 6491–6496 ( abstract )
  74. Guangfen Wu, Jinlan Wang, Xiuyun Zhang and Liyan Zhu,
    Hydrogen Storage on Metal-Coated B80 Buckyballs with Density Functional Theory,
    J. Phys. Chem. C 113 (2009) 7052–7057 ( abstract )
  75. Jose A. Rodrigues et al.,
    High Water-Gas Shift Activity in TiO2(110) Supported Cu and Au Nanoparticles: Role of the Oxide and Metal Particle Size,
    J. Phys. Chem. C 113 (2009) 7364–7370 ( abstract )
  76. E. E. Oguzie, S. G.Wang, Y. Li and F. H. Wang,
    Influence of Iron Microstructure on Corrosion Inhibitor Performance in Acidic Media,
    J. Phys. Chem. C 113 (2009) 8420–8429 ( abstract )
  77. Liyan Zhu and Jinlan Wang,
    Ab Initio Study of Structural, Electronic, and Magnetic Properties of Transition Metal-Borazine Molecular Wires,
    J. Phys. Chem. C 113 (2009) 8767–8771 ( abstract )
  78. Richard T. Kinch, Carlos R. Cabrera and Yasuyuki Ishikawa,
    A Density-Functional Theory Study of the Water-Gas Shift Mechanism on Pt/Ceria(111),
    J. Phys. Chem. C 113 (2009) 9239–9250 ( abstract )
  79. Rui Qin et al.,
    Origin of p-Type Doping in Zinc Oxide Nanowires Induced by Phosphorus Doping: A First Principles Study,
    J. Phys. Chem. C 113 (2009) 9541–9545 ( abstract )
  80. Jiaye Li et al.,
    On the Dissociative Chemisorption of Tris(dimethylamino)silane on Hydroxylated SiO2(001) Surface,
    J. Phys. Chem. C 113 (2009) 9731–9736 ( abstract )
  81. R. Q. Zhang, W. T. Zheng and Q. Jiang,
    External Electric Field Modulated Electronic and Structural Properties of <111> Si Nanowires,
    J. Phys. Chem. C 113 (2009) 10384–10389 ( abstract )
  82. D. Liu, Y. F. Zhu and Q. Jiang,
    Site- and Structure-Dependent Cohesive Energy in Several Ag Clusters,
    J. Phys. Chem. C 113 (2009) 10907–10912 ( abstract )
  83. Gang Liu et al.,
    Efficient Promotion of Anatase TiO2 Photocatalysis via Bifunctional Surface-Terminating Ti-O-B-N Structures,
    J. Phys. Chem. C 113 (2009) 12317–12324 ( abstract )
  84. Bin Liu, Mark T. Lusk and James F. Ely,
    Influence of Nickel Catalyst Geometry on the Dissociation Barriers of H2 and CH4: Ni13 versus Ni(111),
    J. Phys. Chem. C 113 (2009) 13715–13722 ( abstract )
  85. C. C. Yang and S. Li,
    Cohesive Energy: The Intrinsic Dominant of Thermal Stability and Structural Evolution in Sn from Size Scales of Bulk to Dimer,
    J. Phys. Chem. C 113 (2009) 14207–14212 ( abstract )
  86. Aslihan Sumer and A. Erhan Aksoylu,
    Adsorption-Induced Surface Electronic Reconstruction of Pt and Pt-Sn Alloys during CO Adsorption,
    J. Phys. Chem. C 113 (2009) 14329–14334 ( abstract )
  87. D. Stacchiola et al.,
    Water Nucleation on Gold: Existence of a Unique Double Bilayer,
    J. Phys. Chem. C 113 (2009) 15102–15105 ( abstract )
  88. Long-Hua Li, Ling Chen, Jun-Qian Li and Li-Ming Wu,
    The First-Principles Study of Bulk CaB6 and the Field Emission of CaB6 Nanowires Using the HCTH Functional,
    J. Phys. Chem. C 113 (2009) 15384–15389 ( abstract )
  89. Ming-Hui Shang, Shi-Hao Wei and Yue-Jin Zhu,
    The Evolution of Geometric and Electronic Structures for the Hydrogen Storage on Small Tin (n = 2-7) Clusters,
    J. Phys. Chem. C 113 (2009) 15507–15513 ( abstract )
  90. Hyun You Kim, Da Hye Kim, Ji Hoon Ryu and Hyuck Mo Lee,
    Design of Robust and Reactive Nanoparticles with Atomic Precision: 13Ag-Ih and 12Ag-1X (X = Pd, Pt, Au, Ni, or Cu) Core-Shell Nanoparticles,
    J. Phys. Chem. C 113 (2009) 15559–15564 ( abstract )
  91. Farouq Ahmed et al.,
    Dynamics of Hydrogen Spillover on Pt/γ-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study,
    J. Phys. Chem. C 113 (2009) 15676–15683 ( abstract )
  92. Yi-Peng An, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma and De-Hua Wang,
    First-Principles Study of Electronic Transport Properties of Dodecahedrane C20H20 and Its Endohedral Complex Li@C20H20,
    J. Phys. Chem. C 113 (2009) 15756–15760 ( abstract )
  93. Michel Posternak, Alfonso Baldereschi, and Bernard Delley,
    Dissociation of Water on Anatase TiO2 Nanoparticles: the Role of Undercoordinated Ti Atoms at Edges,
    J. Phys. Chem. C 113 (2009) 15862–15867 ( abstract )
  94. Hui Feng, Jing Ma and Zheng Hu,
    Six-Membered-Ring-Based Radical Mechanism for Catalytic Growth of Carbon Nanotubes with Benzene Precursor,
    J. Phys. Chem. C 113 (2009) 16495–16502 ( abstract )
  95. Jing-xiang Zhao, Bo Xiao and Yi-hong Ding,
    Theoretical Prediction of the N-H and O-H Bonds Cleavage Catalyzed by the Single-Walled Silicon Carbide Nanotube,
    J. Phys. Chem. C 113 (2009) 16736–16740 ( abstract )
  96. Ruibin Jiang et al.,
    Density Functional Study of the Reaction of SO2 on Ir(111),
    J. Phys. Chem. C 113 (2009) 18223–18232 ( abstract )
  97. Sonia E. Letant et al.,
    Polyhedral Oligomeric Silsesquioxane (POSS)-Stabilized Pd Nanoparticles: Factors Governing Crystallite Morphology and Secondary Aggregate Structure,
    J. Phys. Chem. C 113 (2009) 19424–19431 ( abstract )
  98. Yosslen Aray et al.,
    First Principles Study of Low Miller Index RuS2 Surfaces in Hydrotreating Conditions,
    J. Phys. Chem. C 113 (2009) 19545–19557 ( abstract )
  99. T. Van Regemorter and K. Larsson,
    Effect of a NH Coadsorbate on the CH3 (or CH2) Adsorption to a Surface Step on Diamond (100),
    J. Phys. Chem. C 113 (2009) 19891–19896 ( abstract )
  100. Yun-Hao Lu, Miao Zhou, Chun Zhang and Yuan-Ping Feng,
    Metal-Embedded Graphene: A Possible Catalyst with High Activity,
    J. Phys. Chem. C 113 (2009) 20156–20160 ( abstract )
  101. Y. H. Lu and Y. P. Feng,
    Band-Gap Engineering with Hybrid Graphane-Graphene Nanoribbons,
    J. Phys. Chem. C 113 (2009) 20841–20844 ( abstract )
  102. Xiaofeng Yang et al.,
    Combined Experimental and Theoretical Investigation on the Selectivities of Ag, Au, and Pt Catalysts for Hydrogenation of Crotonaldehyde,
    J. Phys. Chem. C 113 (2009) 20918–20926 ( abstract )
  103. Yan Su, Qiang-qiang Meng and Jian-guo Wang,
    A DFT Study of the Adhesion of Pd Clusters on ZnO SWNTs and Adsorption of Gas Molecules on Pd/ZnO SWNTs,
    J. Phys. Chem. C 113 (2009) 21338–21341 ( abstract )
  104. Lei-Ming Wang, Rhitankar Pal, Wei Huang, Xiao Cheng Zeng, and Lai-Sheng Wang,
    Tuning the electronic properties of the golden buckyball by endohedral doping: M@Au16- (M=Ag,Zn,In),
    Journal of Chemical Physics 130 (2009) 051101 ( abstract )
  105. Jian-rong Li et al.,
    Structures and magnetic properties of SinMn (n=1-15) clusters,
    Journal of Chemical Physics 130 (2009) 164514 ( abstract )
  106. L. Sobczyk et al.,
    The structure of diaminodurene and the dynamics of the methyl groups,
    Journal of Chemical Physics 130 (2009) 164519 ( abstract )
  107. Dandan Guan et al.,
    Interfacial electronic states of tetracene deposited on Si(111),
    Journal of Chemical Physics 130 (2009) 174712 ( abstract )
  108. Antonio Torrisi, Caroline Mellot-Draznieks, and Robert G. Bell,
    Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring,
    Journal of Chemical Physics 130 (2009) 194703 ( abstract )
  109. Jianguang Wang, Li Ma, Jijun Zhao, and Koblar Alan Jackson,
    Structural growth behavior and polarizability of CdnTen (n=114) clusters,
    Journal of Chemical Physics 130 (2009) 214307 ( abstract )
  110. Jing-xiang Zhao and Yi-hong Ding,
    Theoretical investigation of the divacancies in boron nitride nanotubes: Properties and surface reactivity toward various adsorbates,
    Journal of Chemical Physics 131 (2009) 014706 ( abstract )
  111. Yi-Peng An et al.,
    First-principles study of structure and quantum transport properties of C20 fullerene,
    Journal of Chemical Physics 131 (2009) 024311 ( abstract )
  112. Jiguang Du, Xiyuan Sun, Daqiao Meng, Pengcheng Zhang, and Gang Jiang,
    Geometrical and electronic structures of small Wn (n=2-16) clusters,
    Journal of Chemical Physics 131 (2009) 044313 ( abstract )
  113. Hongying Mao et al.,
    The chemisorption of tetracene on Si(100)-2x1 surface,
    Journal of Chemical Physics 131 (2009) 044703 ( abstract )
  114. Marco Fronzi, Aloysius Soon, Bernard Delley, Enrico Traversa, and Catherine Stampfl,
    Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation,
    Journal of Chemical Physics 131 (2009) 104701 ( abstract )
  115. Gao-feng Zhao, Jian-min Sun, Yu-zong Gu, and Yuan-xu Wang,
    Density-functional study of structural, electronic, and magnetic properties of the EuSin (n=1-13) clusters,
    Journal of Chemical Physics 131 (2009) 114312 ( abstract )
  116. Shaobin Tang and Zexing Cao,
    Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations,
    Journal of Chemical Physics 131 (2009) 114706 ( abstract )
  117. Bao-Zhen Sun, Wen-Kai Chen, and Yi-Jun Xu,
    Coadsorption of CO and NO on the Cu2O(111) surface: A periodic density functional theory study,
    Journal of Chemical Physics 131 (2009) 174503 ( abstract )
  118. Qi Peng, Gang Chen, Hiroshi Mizuseki, and Yoshiyuki Kawazoe,
    Hydrogen storage capacity of C60(OM)12 (M=Li and Na) clusters,
    Journal of Chemical Physics 131 (2009) 214505 ( abstract )
  119. Wenhua Zhang, Vincenzo Carravetta, Zhenyu Li, Yi Luo, and Jinlong Yang,
    Oxidation states of graphene: Insights from computational spectroscopy,
    Journal of Chemical Physics 131 (2009) 244505 ( abstract )
  120. Mei Wang, Guoli Qiu, Xiaowei Huang, Zuliang Du and Yuncai Li,
    Study of the size-dependent properties of ScnAl (n = 1-14) clusters by density-functional theory,
    J. Phys.: Condens. Matter 21 (2009) 046004 ( abstract )
  121. Akin Budi, David J Henry, Julian D Gale and Irene Yarovsky,
    Comparison of embedded atom method potentials for small aluminium cluster simulations,
    J. Phys.: Condens. Matter 21 (2009) 144206 ( abstract )
  122. Hong-Nian Li et al.,
    Electronic structure of C84 film studied by photoemission measurement and first-principles calculation,
    J. Phys.: Condens. Matter 21 (2009) 265502 ( abstract )
  123. Fei Song et al.,
    Study of the electronic structure at the interface between fluorene-1-carboxylic acid molecules and Cu(110),
    J. Phys.: Condens. Matter 21 (2009) 355005 ( abstract )
  124. Zhi Yang, Ai-Min Guo, Hong-Jun Zhu and Shi-Jie Xiong,
    Density-functional study of structural and electronic properties in O-doped scandium clusters: observation of enhanced magnetic moments,
    J. Phys. B: At. Mol. Opt. Phys. 42 (2009) 125102 ( abstract )
  125. A Goldberg, M D Halls, P Kung and J-J Liang,
    Density functional theory study of Al23, Al26 and Al92 clusters,
    J. Phys. B: At. Mol. Opt. Phys. 42 (2009) 125103 ( abstract )
  126. Chun Yu, Xu Jijin, Yang Yang and Hao Lu,
    First principles calculation of the effects of solute atom on electromigration resistance of Al interconnects,
    J. Phys. D: Appl. Phys. 42 (2009) 125501 ( abstract )
  127. Xiang-Lan Xu, Zhan-Hong Chen, Yi Li, Wen-Kai Chen, Jun-Qian Li,
    Bulk and surface properties of spinel Co3O4 by density functional calculations,
    Surface Science 603 (2009) 653–658 ( abstract )
  128. Y.H. Zhang, X.Q. Zhang, H. Li, C.A. Taft, G. Paiva,
    A molecule detector: Adsorbate induced conductance gap change of ultra-thin silicon nanowire,
    Surface Science 603 (2009) 847–851 ( abstract )
  129. Abir De Sarkar et al.,
    Conformational dependence of tag induced intramolecular STM contrast in hexaphenylbenzene molecules,
    Surface Science 603 (2009) L57–L61 ( abstract )
  130. Hui Zhang et al.,
    Templated growth of quasi-one dimensional molecular structures on Si(111)-(4x1)In surface,
    Surface Science 603 (2009) L70–L73 ( abstract )
  131. T. Shimada, K. Imamura, K. Edamoto, H. Orita,
    Electronic structures of the suboxide films formed on TiC(1 0 0) and ZrC(1 0 0) surfaces: Density functional theory studies,
    Surface Science 603 (2009) 2340–2344 ( abstract )
  132. Frederic Poineau, Philippe F. Weck, Paul M. Forster, Alfred P. Sattelberger and Kenneth R. Czerwinski,
    Synthesis, structure, and first-principles calculations of [TcBr2(PMe3)4] and [Tc2Br4(PMe3)4] complexes,
    Dalton Transactionse (2009) 10338–10342 ( abstract )
  133. Nguyen Anh Tuan, Shin-ichi Katayama and Dam Hieu Chi,
    A systematic study of influence of ligand substitutions on the electronic structure and magnetic properties of Mn4 single-molecule magnets,
    Physical Chemistry Chemical Physics 11 (2009) 717–729 ( abstract )
  134. Z. M. Ao, S. Li and Q. Jiang,
    Thermal stability of interaction between the CO molecules and the Al doped graphene,
    Physical Chemistry Chemical Physics 11 (2009) 1683–1689 ( abstract )
  135. Jinlan Wang et al.,
    Ab initio study of the structure and magnetism of atomic oxygen adsorbed Scn (n = 2-14) clusters,
    Physical Chemistry Chemical Physics 11 (2009) 5980–5985 ( abstract )
  136. Fenglei Cao, Wei Ren, Xianyan Xu, Yue-meng Ji and Cunyuan Zhao,
    Boron nitride nanotubes functionalized by a series of carbenes,
    Physical Chemistry Chemical Physics 11 (2009) 6256–6262 ( abstract )
  137. Marco Fronzi, Simone Piccinin, Bernard Delley, Enrico Traversa and Catherine Stampfl,
    Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation,
    Physical Chemistry Chemical Physics 11 (2009) 9188–9199 ( abstract )
  138. W. Liu, Y. H. Zhao, Y. Li, E. J. Lavernia and Q. Jiang,
    A reversible switch for hydrogen adsorption and desorption: electric fields,
    Physical Chemistry Chemical Physics 11 (2009) 9233–9240 ( abstract )
  139. Matthew R. Hudson, Damian G. Allis, Wayne Ouellette and Bruce S. Hudson,
    Inelastic neutron scattering and Raman spectroscopic investigation of L-alanine alaninium nitrate, a homologue of a ferroelectric material,
    Physical Chemistry Chemical Physics 11 (2009) 9474–9483 ( abstract )
  140. Philippe F. Weck, Eunja Kim, Frederic Poineau and Kenneth R. Czerwinski,
    Structural evolution and properties of subnanometer Tcn (n = 2-15) clusters,
    Physical Chemistry Chemical Physics 11 (2009) 10003–10008 ( abstract )
  141. David Chiche et al.,
    Growth of boehmite particles in the presence of xylitol: morphology oriented by the nest effect of hydrogen bonding,
    Physical Chemistry Chemical Physics 11 (2009) 11310–11323 ( abstract )
  142. Taku Watanabe, Seda Keskin, Sankar Nair and David S. Sholl,
    Computational identification of a metal organic framework for high selectivity membrane-based CO2/CH4 separations: Cu(hfipbb)(H2hfipbb)0.5,
    Physical Chemistry Chemical Physics 11 (2009) 11389–11394 ( abstract )
  143. Kaname Kanai et al.,
    Electronic structure of disjoint diradical 4,4'-bis(1,2,3,5-dithiadiazolyl) thin films,
    Physical Chemistry Chemical Physics 11 (2009) 11432–11436 ( abstract )
  144. Jing-xiang Zhao and Yi-hong Ding,
    The effects of O2 and H2O adsorbates on field-emission properties of an (8, 0) boron nitride nanotube: a density functional theory study,
    Nanotechnology 20 (2009) 085704 ( abstract )
  145. Fenglei Cao, Wei Ren, Yue-meng Ji and Cunyuan Zhao,
    The structural and electronic properties of amine-functionalized boron nitride nanotubes via ammonia plasmas: a density functional theory study,
    Nanotechnology 20 (2009) 145703 ( abstract )
  146. Yafei Li, Zhen Zhou, Panwen Shen, S B Zhang and Zhongfang Chen,
    Computational studies on hydrogen storage in aluminum nitride nanowires/tubes,
    Nanotechnology 20 (2009) 215701 ( abstract )
  147. B. Akdim et al.,
    Understanding effects of molecular adsorption at a single-wall boron nitride nanotube interface from density functional theory calculations,
    Nanotechnology 20 (2009) 355705 ( abstract )
  148. S G dos Santos et al.,
    C60-derived nanobaskets: stability, vibrational signatures, and molecular trapping,
    Nanotechnology 20 (2009) 395701 ( abstract )
  149. Damien J Carter, Max Puckeridge, Bernard Delley and Catherine Stampfl,
    Quantum confinement effects in gallium nitride nanostructures: ab initio investigations,
    Nanotechnology 20 (2009) 425401 ( abstract )
  150. D-B Zhang and T Dumitrica,
    Modulating the optical and electronic properties of highly symmetric Si quantum dots,
    Nanotechnology 20 (2009) 445401 ( abstract )
  151. M Z S Flores, P A S Autreto, S B Legoas and D S Galvao,
    Graphene to graphane: a theoretical study,
    Nanotechnology 20 (2009) 465704 ( abstract )
  152. M Salazar Villanueva, A H Romero and A Bautista Hernandez,
    Ideal strength on clusters from first principles: the Ti13 case,
    Nanotechnology 20 (2009) 465709 ( abstract )
  153. Xiaoyan Liu et al.,
    Synthesis of Thermally Stable and Highly Active Bimetallic Au-Ag Nanoparticles on Inert Supports,
    Chemistry of Materials 21 (2009) 410–418 ( abstract )
  154. Gang Liu et al.,
    Band-to-Band Visible-Light Photon Excitation and Photoactivity Induced by Homogeneous Nitrogen Doping in Layered Titanates,
    Chemistry of Materials 21 (2009) 1266–1274 ( abstract )
  155. T. Yong-Jin Han et al.,
    The solubility and recrystallization of 1,3,5-triamino-2,4,6-trinitrobenzene in a 3-ethyl-1-methylimidazolium acetate-DMSO co-solvent system,
    New Journal of Chemistry 33 (2009) 50–56 ( abstract )
  156. A. Maiti, S. Bastea, W.M. Howard, L.E. Fried,
    Nitrous acid under high temperature and pressure - From atomistic simulations to equation of state for thermochemical modeling,
    Chemical Physics Letters 468 (2009) 197–200 ( abstract )
  157. Yuzhen Liu et al.,
    Structural and electronic properties of neutral clusters In12X (X = C, Si, Ge, and Sn) and their anions from first principles,
    Chemical Physics Letters 469 (2009) 321–324 ( abstract )
  158. Weidong Dou et al.,
    Aggregation of organic molecules on silver surface with the balance between moleculesubstrate interaction and intermolecular interaction,
    Chemical Physics Letters 470 (2009) 126–130 ( abstract )
  159. Raymond Atta-Fynn, Asok K. Ray,
    A relativistic DFT study of water adsorption on δ-plutonium (111) surface,
    Chemical Physics Letters 470 (2009) 233–239 ( abstract )
  160. Matthew R. Hudson, Damian G. Allis, Bruce S. Hudson,
    The inelastic neutron scattering spectrum of nicotinic acid and its assignment by solid-state density functional theory,
    Chemical Physics Letters 473 (2009) 81–87 ( abstract )
  161. Chuan-Lu Yang et al.,
    Investigation of (5, 0) carbon nanotube-like boron structures using density functional theory,
    Chemical Physics Letters 474 (2009) 311–314 ( abstract )
  162. Qian Chen and Jinlan Wang,
    Structural, electronic, and magnetic properties of TMZn11O12 and TM2Zn10O12 clusters (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu),
    Chemical Physics Letters 474 (2009) 336–341 ( abstract )
  163. A. Maiti, L.N. Dinh, T.F. Baumann, R.S. Maxwell, A.P. Saab,
    Kinetics of hydrogen uptake by scavenger molecules Insights from molecular modeling,
    Chemical Physics Letters 475 (2009) 223–226 ( abstract )
  164. Chuan-Hui Zhang and Jiang Shen,
    A novel endohedral silicon nanotube,
    Chemical Physics Letters 478 (2009) 61–65 ( abstract )
  165. Juan A. Santana, Yasuyuki Ishikawa,
    Density-functional theory study of interactions between water and carbon monoxide adsorbed on platinum under electrochemical conditions,
    Chemical Physics Letters 478 (2009) 110–114 ( abstract
  166. Riccarda Caputo, Adem Tekin, Wieslawa Sikora, Andreas Zuttel,
    First-principles determination of the ground-state structure of Mg(BH4)2,
    Chemical Physics Letters 480 (2009) 203–209 ( abstract )
  167. Mei Wang, Xiaowei Huang, Zuliang Du and Yuncai Li,
    Structural, electronic, and magnetic properties of a series of aluminum clusters doped with various transition metals,
    Chemical Physics Letters 480 (2009) 258–264 ( abstract )
  168. Yuzhen Liu et al.,
    Are In13M (M = Li, Na, K) magic clusters? A comparison with Al13M,
    Chemical Physics Letters 484 (2009) 18–23 ( abstract )
  169. Lu Wang, Jijun Zhao, Zhen Zhou, S. B. Zhang, Zhongfang Chen,
    First-principles study of molecular hydrogen dissociation on doped Al12X (X = B, Al, C, Si, P, Mg, and Ca) clusters,
    Journal of Computational Chemistry 30 (2009) 2509–2514 ( abstract )
  170. Peter Margl,
    Mechanisms for anionic butadiene polymerization with alkyl lithium species,
    Canadian Journal of Chemistry 87 (2009) 891–903 ( abstract )
  171. Jiaye Li et al.,
    On the relative stability of cobalt- and nickel-based amidinate complexes against β-migration,
    International Journal of Quantum Chemistry 109 (2009) 756–763 ( abstract )
  172. R. C. Binning Jr. and Daniel E. Bacelo,
    A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products,
    International Journal of Quantum Chemistry 109 (2009) 3533–3540 ( abstract )
  173. Gwanghoon Kwag, Chulbeom Bae, Sunghyun Kim,
    Study of activation process and active site of co-based catalyst for 1, 3-butadiene polymerization using X-ray absorption spectroscopy and DFT calculations,
    Journal of Applied Polymer Science 113 (2009) 2186–2190 ( abstract )
  174. Frans T. I. Marx, Johan H. L. Jordaan and Hermanus C. M. Vosloo,
    DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst,
    Journal of Molecular Modeling 15 (2009) 1371–1381 ( abstract )
  175. Ajeet Singh, Manoj K. Kesharwani and Bishwajit Ganguly,
    Influence of Formamide on the Crystal Habit of LiF, NaCl, and KI: A DFT and Aqueous Solvent Model Study,
    Crystal Growth and Design 9 (2009) 77–81 ( abstract )
  176. Frederick G. Vogt et al.,
    Solid-State NMR Analysis of Organic Cocrystals and Complexes,
    Crystal Growth and Design 9 (2009) 921–937 ( abstract )
  177. Monique Tillard, David Zitoun and Claude Belin,
    Structural Versatility of the ε-SmGax Phase: X-Ray, Electron Diffraction, and DFT Studies,
    Inorganic Chemistry 48 (2009) 2399–2406 ( abstract )
  178. Philippe F. Weck et al.,
    Technetium(IV) Halides Predicted from First-Principles,
    Inorganic Chemistry 48 (2009) 6555–6558 ( abstract )
  179. Biao Zhou et al.,
    Structural Anomalies Associated with Antiferromagnetic Transition of Single-Component Molecular Metal [Au(tmdt)2],
    Inorganic Chemistry 48 (2009) 10151–10157 ( abstract )
  180. Dominik Schaniel et al.,
    Photogeneration of Nitrosyl Linkage Isomers in Octahedrally Coordinated Platinum Complexes in the Red Spectral Range,
    Inorganic Chemistry 48 (2009) 11399–11406 ( abstract )
  181. B. Singh, O. Fritz, A. Simperler, C. Menke,
    Quantum Mechanical Simulations and Experimental Evaluations of the Catalysis Reaction of the Reactions of Epoxy Resins with 1-Imidazole and 1-Dimethylbenzylamine,
    International Journal for Multiscale Computational Engineering 7 (2009) 409–417 ( abstract )
  182. Jing-xiang Zhao and Yi-hong Ding,
    Theoretical study of the transition metal ring functionalized tips of open-ended (5,5) boron nitride nanotube (BNNT),
    Journal of Physics and Chemistry of Solids 70 (2009) 1030–1033 ( abstract )
  183. Sheng Wang and Sung-Hoon Kim,
    New solvatochromic merocyanine dyes based on Barbituric acid and Meldrum's acid,
    Dyes and Pigments 80 (2009) 314–320 ( abstract )
  184. Jin-Seok Bae, Seon-Yeong Gwon, Young-A. Son, Sung-Hoon Kim,
    A benzothiazole-based semisquarylium dye suitable for highly selective Hg2+ sensing in aqueous media,
    Dyes and Pigments 83 (2009) 324–327 ( abstract )
  185. Li-Xia Zhao, Yong-Min Lei, Meng Zhang, Xiao-Juan Feng, You-Hua Luo,
    Structural growth sequences and electronic properties of gold clusters: Highly symmetric tubelike cages,
    Physica B: Condensed Matter 404 (2009) 1705–1708 ( abstract )
  186. J. Cai, Y. D. Wang and C. Y. Wang,
    Effect of ending surface on energy and Young's modulus of single-walled carbon nanotubes studied using linear scaling quantum mechanical method,
    Physica B: Condensed Matter 404 (2009) 3930–3934 ( abstract )
  187. Chunqiang Zhuang, Xue Jiang, Jijun Zhao, Bin Wen, Xin Jiang,
    Infrared spectra of hydrogenated nanodiamonds by first-principles simulations,
    Physica E: Low-dimensional Systems and Nanostructures 41 (2009) 1427–1432 ( abstract )
  188. Jing-xiang Zhao and Yi-hong Ding,
    Theoretical studies of chemical functionalization of the (8,0) boron nitride nanotube with various metalloporphyrin MP (M = Fe, Co, Ni, Cu, and Zn) complexes,
    Materials Chemistry and Physics 116 (2009) 21–27 ( abstract )
  189. K. F. Khaled, Sahar A. Fadl-Allah, B. Hammouti,
    Some benzotriazole derivatives as corrosion inhibitors for copper in acidic medium: Experimental and quantum chemical molecular dynamics approach,
    Materials Chemistry and Physics 117 (2009) 148–155 ( abstract )
  190. Xin Xu, Chao Cai, Luyuan Hao, Yachong Wang and Qunxiang Li,
    The photoluminescence of Ce-doped Lu4Si2O7N2 green phosphors,
    Materials Chemistry and Physics 118 (2009) 270–272 ( abstract )
  191. Limei Zhang et al.,
    Tracing Copper-Thiomolybdate Complexes in a Prospective Treatment for Wilson's Disease,
    Biochemistry 48 (2009) 891–897 ( abstract )
  192. Abdul Rajjak Shaikh et al.,
    Quantum chemical studies for oxidation of morpholine by Cytochrome P450,
    Journal of Inorganic Biochemistry 103 (2009) 20–27 ( abstract )
  193. Chaoyang Zhang,
    Review of the establishment of nitro group charge method and its applications,
    Journal of Hazardous Materials 161 (2009) 21–28 ( abstract )
  194. Gui-xiang Wang, Chun-hong Shi, Xue-dong Gong, Wei-hua Zhu, He-ming Xiao,
    Packing structures and periodic band calculations on DPO (2,5-dipicryl-1,3,4-oxadiazole),
    Journal of Hazardous Materials 169 (2009) 813–818 ( abstract )
  195. Liang Chen, Cheng-gang Zhou, Jin-ping Wu and Han-song Cheng,
    Hydrogen adsorption and desorption on the Pt and Pd subnano clusters - a review,
    Frontiers of Physics in China 4 (2009) 356–366 ( abstract )
  196. Xiao-jun Wu, Men-hao Wu and Xiao Cheng Zeng,
    Chemically decorated boron-nitride nanoribbons,
    Frontiers of Physics in China 4 (2009) 367–372 ( abstract )
  197. Zhen-yu Yang, Ya-fei Li and Zhen Zhou,
    Functionalization of BN nanotubes with free radicals: electroaffinity-independent configuration and band structure engineering,
    Frontiers of Physics in China 4 (2009) 378–382 ( abstract )
  198. Li-mei Yu, Ji-jun Zhao, Jie-shan Qiu, Ce Hao and Hai Wang,
    Sidewall fluorination and hydrogenation of single-walled carbon nanotubes: a density functional theory study,
    Frontiers of Physics in China 4 (2009) 393–397 ( abstract )
  199. JunJie Wang, LiTong Zhang, QingFeng Zeng, Vignoles L. Gerard and Alain Guette,
    First-principles investigation on initial stage of 2H-SiC(001) surface oxidation,
    Chinese Science Bulletin 54 (2009) 1487–1494 ( abstract )
  200. WenHua Zhang, ZhenYu Li, Yi Luo and JinLong Yang,
    Density functional study on mechanism of CO oxidation with activated water on O/Au (111) surface,
    Chinese Science Bulletin 54 (2009) 1973–1977 ( abstract )
  201. Fang Wang, Feng Wu, Shi Chen and XinPing Qiu,
    Research on catalysis of sodium-metallochlorophylls in Ni/MH battery,
    Chinese Science Bulletin 54 (2009) 3005–3013 ( abstract )
  202. Zhang Jing-Xiang, Li Hui, Zhang Xue-Qing and Liew Kim-Meow,
    Electric Conductivity of Phosphorus Nanowires,
    Chinese Physics Letters 26 (2009) 056101 ( abstract )
  203. Ge Gui-Xian, Jing Qun, Yang Zeng-Qiang and Luo You-Hua,
    Unique Magnetic Moment and Electronic Properties for Fe(MgO)n(n=1-8) Clusters: First-Principles Calculations,
    Chinese Physics Letters 26 (2009) 083101 ( abstract )
  204. Dou Wei-Dong, Zhang Han-Jie and Bao Shi-Ning,
    Density functional theory calculations of tetracene on low index surfaces of copper crystal,
    Chinese Physics B 18 (2009) 344–348 ( abstract )
  205. Ni Mei-Yan, Wang Xian-Long and Zeng Zhi,
    Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube,
    Chinese Physics B 18 (2009) 357–362 ( abstract )
  206. Feng Cui-Ju, Xue Yong-Hong, Zhang Xiao-Yan and Zhang Xiao-Chun,
    Structures, stabilities and magnetic moment of small copper-nickel clusters,
    Chinese Physics B 18 (2009) 1436–1442 ( abstract )
  207. Ren Feng-Zhu, Wang Yuan-Xu, Zhang Guang-Biao, Wei Shu-Ke and Luo You-Hua,
    An ab initio study of niobium (n = 2-11) clusters: structure, stability and magnetism,
    Chinese Physics B 18 (2009) 1491–1497 ( abstract )
  208. Shi Li-Bin, Kang Li, Jin Jian-Wei and Chi Feng,
    Lattice strain and p-d repulsion affecting electronic structure of wurtzite Zn1-xCdxO alloys,
    Chinese Physics B 18 (2009) 4418–4424 ( abstract )
  209. Zhi-qiang Zhang, Yi-xin Qu, Shui Wang and Ji-dong Wang,
    The Initial Reactions of H3PO4 and NaH2PO4 Supported on Silica: A Joint Experimental and Theoretical Study,
    Chinese Journal of Chemical Physics 22 (2009) 315–321 ( abstract )
  210. Yan-ting Yang, Fu-gen Wu and Zhi-gang Wei,
    First-principles Band Structures Calculation of Tin-phthalocyanine,
    Chinese Journal of Chemical Physics 22 (2009) 497–501 ( abstract )
  211. Basab Chattopadhyay, Monika Mukherjee, Kantharaju, Vommina V. Sureshbabu and Alok K. Mukherjee,
    Ab-initio structure determination from X-ray powder data and solid-state DFT study of monohydrate and anhydrous cyclohexanespiro-5'-hydantoin,
    Zeitschrift fur Kristallographie 223 (2009) 591–597 ( abstract )
  212. Bao-Ru Wang, Qing-Min Ma, Ying Liu and You-Cheng Li,
    Small FenMn clusters: Magnetic order and magnetic moment,
    Solid State Communications 149 (2009) 210–213 ( abstract )
  213. Z. M. Ao, T. T. Tan, S. Li, Q. Jiang,
    Molecular hydrogen storage in Al-doped bulk graphite with wider layer distances,
    Solid State Communications 149 (2009) 1363–1367 ( abstract )
  214. Ravhi S. Kumar et al.,
    Structural studies on Na0.75CoO2 thermoelectric material at high pressures,
    Solid State Communications 149 (2009) 1712–1716 ( abstract )
  215. Pratik P. Dholabhai, Asok K. Ray,
    Adsorption and dissociation of water on the (0001) surface of double hexagonal close packed americium,
    physica status solidi (b) 246 (2009) 1225–1237 ( abstract )
  216. Juergen Thun et al.,
    The crystal structure of the API Montelukast,
    CrystEngComm 11 (2009) 1306–1308 ( abstract )
  217. Md Abdul Shafeeuulla Khan, Anik Sen and Bishwajit Ganguly,
    Probing the influence of pH dependent citric acid towards the morphology of rock salt: a computational study,
    CrystEngComm 11 (2009) 2660–2667 ( abstract )
  218. Gang Liu et al.,
    Titania polymorphs derived from crystalline titanium diboride,
    CrystEngComm 11 (2009) 2677–2682 ( abstract )
  219. Seung Mi Lee, Xiang-Dong Kang, Ping Wang, Hui-Ming Cheng, Young Hee Lee,
    A Comparative Study of the Structural, Electronic, and Vibrational Properties of NH3BH3 and LiNH2BH3: Theory and Experiment,
    ChemPhysChem 10 (2009) 1825–1833 ( abstract )
  220. Stefan Kuck et al.,
    Steering Two-Dimensional Molecular Growth via Dipolar Interaction,
    ChemPhysChem 10 (2009) 2008–2011 ( abstract )
  221. Michael Fischer, Frank Hoffmann, Michael Froba,
    Preferred Hydrogen Adsorption Sites in Various MOFs - A Comparative Computational Study,
    ChemPhysChem 10 (2009) 2647–2657 ( abstract )
  222. Wei Liu et al.,
    Oxidation of CO Catalyzed by a Cu Cluster: Influence of an Electric Field,
    ChemPhysChem 10 (2009) 3295–3302 ( abstract )
  223. Hikari Suzuki, Rie Togashi, Hisashi Murakami, Yoshinao Kumagai, Akinori Koukitu,
    Theoretical investigation on the decomposition process of GaN(0 0 0 1) surface under a hydrogen atmosphere,
    Journal of Crystal Growth 311 (2009) 3103–3105 ( abstract )
  224. Hongxia Chen, Daning Shi, Jingshan Qi, Jianming Jia, Baolin Wang,
    The stability and electronic properties of wurtzite and zinc-blende ZnS nanowires,
    Physics Letters A 373 (2009) 371–375 ( abstract )
  225. Zhaohui Guo, Yurong Yang, Mingxin Chen, Yuxiang Deng and Xiaohong Yan,
    Dissociation of water molecule on the molybdenum doped fullerene,
    Physics Letters A 373 (2009) 462–465 ( abstract )
  226. Xiaoxiong Wang, Chunguang Ma, Kai Chen, Hongnian Li and Peng Wang,
    Interaction between nanobuds and hydrogen molecules: A first-principles study,
    Physics Letters A 374 (2009) 87–90 ( abstract )
  227. Shu Wang, Shiang-Tai Lin, Suphat Watanasiri and Chau-Chyun Chen,
    Use of GAMESS/COSMO program in support of COSMO-SAC model applications in phase equilibrium prediction calculations,
    Fluid Phase Equilibria 276 (2009) 37–45 ( abstract )
  228. Xiaoqiu Wang, Baolin Wang, Guibin Chen, Jijun Zhao,
    Theoretical identification of the lowest-energy structure of (SiC)12 heterocluster: Segregation of C and Si in planar and cage structures,
    Chemical Physics 355 (2009) 31–36 ( abstract )
  229. Z. Yang, Y.X. Wang, A.M. Guo, H.J. Zhu, S.J. Xiong,
    The structures and electronic properties of Lan and LanO (n = 212) clusters,
    Chemical Physics 359 (2009) 82–91 ( abstract )
  230. Wen-qing Zhang, Gao-feng Zhao, Jian-min Sun, Li-li Zhi, Yu-zong Gu,
    First-principles study of the geometrical and electronic structures of Inn (n = 216) clusters,
    Chemical Physics 361 (2009) 44–48 ( abstract )
  231. Jin Lv, Fu-Qiang Zhang, Xiao-Hong Xu and Hai-Shun Wu,
    Structure, stability, and magnetism of (CoRh)n (n ≤ 5) alloy clusters: Density-function theory investigations,
    Chemical Physics 363 (2009) 65–71 ( abstract )
  232. Sheng Wang and Sung-Hoon Kim,
    Proton-induced fluorescent switching of a new 2D-π-A type vinylcyanoacetate-pyran dye,
    Spectrochimica Acta A 72 (2009) 677–681 ( abstract )
  233. Y. Zhou, Z.P. Xia and Z.Q. Li,
    Structural evolution of an Al-Te mixture during ball milling,
    Materials Characterization 60 (2009) 21–25 ( abstract )
  234. Fei Chen et al.,
    Synthesis of α silicon nitride single-crystalline nanowires by nitriding cryomilled nanocrystalline silicon powder,
    Scripta Materialia 60 (2009) 737–740 ( abstract )
  235. Luis M. A. Perdigao, Paul A. Staniec, Neil R. Champness and Peter H. Beton,
    Entrapment of Decanethiol in a Hydrogen-Bonded Bimolecular Template,
    Langmuir 25 (2009) 2278–2281 ( abstract )
  236. Bo Gyeong Kim, Xinxin Li and Paul Blowers,
    Adsorption Energies of Mercury-Containing Species on CaO and Temperature Effects on Equilibrium Constants Predicted by Density Functional Theory Calculations,
    Langmuir 25 (2009) 2781–2789 ( abstract )
  237. Peng Jiang et al.,
    STM Imaging ortho- and para-Fluorothiophenol Self-Assembled Monolayers on Au(111),
    Langmuir 25 (2009) 5012–5017 ( abstract )
  238. Young-Kyu Han, Jaehoon Jung, Sunghoon Yu, Hochun Lee,
    Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects,
    Journal of Power Sources 187 (2009) 581–585 ( abstract )
  239. Abraham F. Jalbout,
    Endohedral metallo [80] fullerene interactions with small polar molecules,
    Computational Materials Science 44 (2009) 1065–1070 ( abstract )
  240. Xianglei Wang and Dongxu Tian,
    Structures and structural evolution of Ptn (n = 15-24) clusters with combined density functional and genetic algorithm methods,
    Computational Materials Science 46 (2009) 239–244 ( abstract )
  241. S. M. Mrayed, Q. H. Zeng, A. B. Yu,
    Interfacial interactions in clay-based nylon 6 nanocomposites: A density functional theory study,
    Computational Materials Science 46 (2009) 942–949 ( abstract )
  242. Mei Chi and Ya-Pu Zhao,
    Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: A first principle study,
    Computational Materials Science 46 (2009) 1085–1090 ( abstract )
  243. G. F. Li, P. Peng, D. W. Zhou, S. C. Han,
    A calculation study on the configuration of Al12C clusters,
    Computational Materials Science 47 (2009) 302–307 ( abstract
  244. Ting-Ting Cao, Li-Xia Zhao, Xiao-Juan Feng, Yong-Min Lei, You-Hua Luo,
    Structural and electronic properties of LuSin (n = 1-12) clusters: A density functional theory investigation,
    Journal of Molecular Structure: THEOCHEM 895 (2009) 148–155 ( abstract )
  245. Xiao-Hong Fang, Yu-Ying Hao, Pei-De Han, Bing-She Xu,
    Theoretical study on charge transport properties of a dinuclear aluminum 8-hydroxyquinoline complex,
    Journal of Molecular Structure: THEOCHEM 896 (2009) 44–48 ( abstract )
  246. Wen-Jie Zhao, Yuan-Xu Wang,
    Geometries, stabilities, and magnetic properties of MnGen (n = 216) clusters: Density-functional theory investigations,
    Journal of Molecular Structure: THEOCHEM 901 (2009) 18–23 ( abstract )
  247. Hideyuki Tsuboi et al.,
    An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications,
    Journal of Molecular Structure: THEOCHEM 903 (2009) 11–22 ( abstract )
  248. Li-Xia Ling, Ri-Guang Zhang, Bao-Jun Wang, Ke-Chang Xie,
    Density functional theory study on the pyrolysis mechanism of thiophene in coal,
    Journal of Molecular Structure: THEOCHEM 905 (2009) 8–12 ( abstract )
  249. Teodora Todorova, Oliver Krocher, Bernard Delley,
    DFT study of structural and vibrational properties of guanidinium derivatives,
    Journal of Molecular Structure: THEOCHEM 907 (2009) 16–21 ( abstract )
  250. Bin Song, Yongliang Yong,
    Theoretical study of small AlGaN ternary clusters,
    Journal of Molecular Structure: THEOCHEM 907 (2009) 74–84 ( abstract )
  251. Gao-feng Zhao, Xue-feng Sheng, Li-li Zhi, Jian-min Sun, Yu-zong Gu,
    Density-functional study of structural, electronic, and magnetic properties of the ZrnCr (n = 2-14) clusters,
    Journal of Molecular Structure: THEOCHEM 908 (2009) 40–46 ( abstract )
  252. Meiyan Ni, Zhi Zeng,
    Density functional study of hydrogen adsorption and dissociation on small Pdn (n = 17) clusters,
    Journal of Molecular Structure: THEOCHEM 910 (2009) 14–19 ( abstract )
  253. Meng Zhang et al.,
    A density functional theory study of the Au7Hn (n = 110) clusters,
    Journal of Molecular Structure: THEOCHEM 911 (2009) 65–69 ( abstract )
  254. Jian-rong Li, Chang-hong Yao, Yue-wen Mu, Jian-guo Wan and Min Han,
    Structures and magnetic properties of SinNi (n = 1-17) clusters,
    Journal of Molecular Structure: THEOCHEM 916 (2009) 139–146 ( abstract )
  255. Geng-Geng Luo et al.,
    Microwave-assisted synthesis, crystal structures and DFT calculations of two novel silver(I) dimers [Ag2(μ-X)2(μ-dppm)(PPh3)2] (X = Br, I) with butterfly-shaped dinuclear cores,
    Journal of Molecular Structure 930 (2009) 9–14 ( abstract )
  256. Raj Pal Sharma et al.,
    Controlling the ligating behaviour of biologically important p-hydroxybenzoate towards copper(II) by the use of nitrogen bases: Synthesis, characterization and single crystal X-ray structure determination of [trans-Cu(en)2(H2O)2](L1)2 · 2H2O and [cis-Cu(L1)2(L2)2] where en = ethylenediamine, L1 = p-hydroxybenzoate, L2 = 3-picoline,
    Journal of Molecular Structure 923 (2009) 78–84 ( abstract )
  257. Frederick G. Vogt et al.,
    Structural analysis of 5-fluorouracil and thymine solid solutions,
    Journal of Molecular Structure 932 (2009) 16–30 ( abstract )
  258. Matthew R. Hudson, Damian G. Allis, Wayne Ouellette, Patrick M. Hakey and Bruce S. Hudson,
    The low-temperature X-ray structure, Raman and inelastic neutron scattering vibrational spectroscopic investigation of the non-centrosymmetric amino acid salt glycine lithium sulfate,
    Journal of Molecular Structure 934 (2009) 138–144 ( abstract )
  259. R. Atta-Fynn and A. K. Ray,
    A first principles study of the adsorption and dissociation of CO2 on the δ-Pu (111) surface,
    The European Physical Journal B 70 (2009) 171–184 ( abstract )
  260. Q. L. Lu, Q. Q. Luo, A. F. Jalbout, J. G. Wan and G. H. Wang,
    The structure and stability of Si@Al12Hn (n=1-14) clusters,
    The European Physical Journal D 51 (2009) 219–223 ( abstract )
  261. H.-Y. Zhao, J. Wang, Y. Liu and Y.-C. Li,
    The effects of nitrogen on the configurations and magnetic moments of small iron, cobalt and nickel clusters,
    Eur. Phys. J. Appl. Phys. 48 (2009) 30601 ( abstract )
  262. Markus Sander et al.,
    The simultaneous reduction of nitric oxide and soot in emissions from diesel engines,
    Carbon 47 (2009) 866–875 ( abstract )
  263. W. Liu et al.,
    Electric field induced reversible switch in hydrogen storage based on single-layer and bilayer graphenes,
    Carbon 47 (2009) 3452–3460 ( abstract )
  264. Hongliang Zhang et al.,
    A Facile, Low-Cost, and Scalable Method of Selective Etching of Semiconducting Single-Walled Carbon Nanotubes by a Gas Reaction,
    Advanced Materials 21 (2009) 813–816 ( abstract )
  265. Stewart F. Parker et al.,
    Vibrational spectroscopy and periodic DFT studies of LaMg2PdH7: A material with two types of hydride,
    Journal of Alloys and Compounds 470 (2009) 80–84 ( abstract )
  266. Zhi-Hua Li, Long-Hua Li, Li-Ming Wu, Shao-Wu Du,
    Assembly of Novel 2D and 3D Heterometallic SbIII-CuI Polymers Based on Antimony(III) Thiolates as Metallothiolato Ligands,
    European Journal of Inorganic Chemistry (2009) 752–759 ( abstract )
  267. Ho-Jin Son et al.,
    Systematic Electronic Control in Ambipolar Compounds Optimizes Their Photoluminescence Properties: Synthesis, Characterization, and Device Fabrication of Four-Coordinate Boron Compounds Containing an N,O-Chelating Oxazolylphenolate Ligand,
    European Journal of Inorganic Chemistry (2009) 1503–1513 ( abstract )
  268. Christof M. Jager, Matthias Hennemann, Timothy Clark,
    The Effect of a Complexed Lithium Cation on a Norcarane-Based Radical Clock,
    Chemistry - A European Journal 15 (2009) 2425–2433 ( abstract )
  269. Giulio Scocchi et al.,
    A Complete Multiscale Modelling Approach for Polymer-Clay Nanocomposites,
    Chemistry - A European Journal 15 (2009) 7586–7592 ( abstract )
  270. Yutaka Natsume, Takashi Minakata, Takeshi Aoyagi,
    Structures and electronic properties of thin-films of polycyclic aromatic hydrocarbons,
    Thin Solid Films 517 (2009) 3005–3010 ( abstract )
  271. Pubalee Sarmah and Ramesh C. Deka,
    DFT-based QSAR and QSPR models of several cis-platinum complexes: solvent effect,
    Journal of Computer-Aided Molecular Design 23 (2009) 343–354 ( abstract )
  272. Woo Sik Jeon et al.,
    Ideal host and guest system in phosphorescent OLEDs,
    Organic Electronics 10 (2009) 240–246 ( abstract )
  273. Cenk Kocer, Taichi Abe, Aloysius Soon,
    The Z-phase in 9-12% Cr ferritic steels: A phase stability analysis,
    Materials Science and Engineering: A 505 (2009) 1–5 ( abstract )
  274. Michael Svard and Ake C. Rasmuson,
    Force Fields and Point Charges for Crystal Structure Modeling,
    Ind. Eng. Chem. Res. 48 (2009) 2899–2912 ( abstract )
  275. B. Cormary et al.,
    [Ru(py)4Cl(NO)](PF6)2 0.5H2O: a model system for structural determination and ab initio calculations of photo-induced linkage NO isomers,
    Acta Crystallographica B65 (2009) 612–623 ( abstract )
  276. S. Eibl et al.,
    trans-Decahydronaphthalene (decalin) from powder diffraction data,
    Acta Crystallographica C65 (2009) o278–o280 ( abstract )
  277. Francesca Tavazza, Lyle E. Levine, Anne M. Chaka,
    A hybrid, quantum-classical approach for the computation of dislocation properties in real materials: method, limitations and applications,
    International Journal of Modern Physics C 20 (2009) 1399–1409 ( abstract )
  278. Charlotte Rouquette, Mathieu Digne, Laurent Renaudot, Julien Grandjean and Jean-Pierre Ballaguet,
    Monitoring of the Chemical Species in a Liquid-Phase Claus Reaction,
    Energy Fuels 23 (2009) 4404–4412 ( abstract )
  279. Chao Qun Qu et al.,
    Electronic and Field Emission Properties of Carbon Nanocones: A Density Functional Theory Investigation,
    IEEE Transactions on Nanotechnology 8 (2009) 153–158 ( abstract )
  280. Zhang Xu, Chu Wei, Chen Jian-Jun, Dai Xiao-Yan,
    Ring-Opening Polymerization of Ethylene Oxide Initiated by Sodium Methoxide,
    Acta Physico-Chimica Sinica 25 (2009) 451–456 ( abstract )
  281. Ni Zhe-Ming, Mao Jiang-Hong, Pan Guo-Xiang, Xu Qian, Li Xiao-Nian,
    Mechanism of Palladium-Catalyzed Methanol Decomposition for Hydrogen Production,
    Acta Physico-Chimica Sinica 25 (2009) 876–882 ( abstract )
  282. Su Rong, Xue Wei-Dong, Feng Yong, Wang Jian-Hua, Yi Dan,
    Sensitization Mechanism of Tris(8-hydroxyquinoline)iron (III) on TiO2 Anatase (101) Surface,
    Acta Physico-Chimica Sinica 25 (2009) 947–952 ( abstract )
  283. Ji Hoon Ryu, Hyun You Kim, Da Hye Kim, Si Kyung Choi, and Hyuck Mo Lee,
    Segregation and Internal Structures in the Bimetallic Clusters: Density Functional Theory and Molecular Dynamics Simulation,
    J. Nanosci. Nanotechnol. 9 (2009) 2553–2557 ( abstract )
  284. Wenshuo Liu et al.,
    Study on the Dispersion of Charged Single-Wall Carbon Nanotube Bundles by First Principles Calculation,
    J. Nanosci. Nanotechnol. 9 (2009) 5170–5172 ( abstract )
  285. Sheng Wang and Sung-Hoon Kim,
    Photophysical and electrochemical properties of D-π-A type solvatofluorchromic isophorone dye for pH molecular switch,
    Current Applied Physics 9 (2009) 783–787 ( abstract )
  286. In Woo Cheong, Sheng Wang, Ho Seung Ki, Sung-Hoon Kim,
    Photoresponsive conductance switching of multi-walled carbon nanotubes bearing covalently linked spironaphthoxazine,
    Current Applied Physics 9 (2009) 1269–1271 ( abstract )
  287. Jianguang Wang et al.,
    Structures, electronic properties, and hydrogen-storage capacity of single-walled TiO2 nanotubes,
    Physica E 41 (2009) 838–842 ( abstract )
  288. Hongxia Chen, Daning Shi, Jingshan Qi and Baolin Wang,
    Electronic and mechanical properties of ZnS nanowires with different surface adsorptions,
    Physica E 42 (2009) 32–37 ( abstract )
  289. Ho-Jin Son et al.,
    Fluorescence Control on Panchromatic Spectra via C-Alkylation on Arylated Quinoxalines,
    The Journal of Organic Chemistry 74 (2009) 3175–3178 ( abstract )
  290. Jesse V. Gavette, Jacqueline M. McGrath, Anne M. Spuches, Andrew L. Sargent, William E. Allen,
    Fluorous Effects in Amide-Based Receptors for Anions,
    The Journal of Organic Chemistry 74 (2009) 3706–3710 ( abstract )
  291. John P. Clare, Anna Statnikov, Vincent Lynch, Andrew L. Sargent, and John W Sibert,
    "Wurster-Type" Ureas as Redox-Active Receptors for Anions,
    The Journal of Organic Chemistry 74 (2009) 6637–6646 ( abstract )
  292. Kyung-Ryang Wee et al.,
    Emission Color Tuning and Deep Blue Dopant Materials Based on 1,6-Bis(N-phenyl-p-(R)-phenylamino)pyrene,
    The Journal of Organic Chemistry 74 (2009) 8472–8475 ( abstract )
  293. B. Kalita and R. C. Deka,
    DFT study of CO adsorption on neutral and charged Pdn(n = 1-7) clusters,
    The European Physical Journal D 53 (2009) 51–58 ( abstract )
  294. Ajeet Singh, T. Selvamani, Indrajit Mukhopadhyay, and Bishwajit Ganguly,
    Morphology of potassium chloride in aqueous and in formamide solution . An experimental and computational investigation,
    Canadian Journal of Chemistry 87 (2009) 514–522 ( abstract )
  295. Yosadara Ruiz-Morales,
    Aromaticity in pericondensed cyclopenta-fused polycyclic aromatic hydrocarbons determined by density functional theory nucleus-independent chemical shifts and the Y-rule Implications in oil asphaltene stability,
    Canadian Journal of Chemistry 87 (2009) 1280–1295 ( abstract )
  296. Ning He, Hong-bin Xie and Yi-hong Ding,
    A theoretical study of the stability of Cu2+ ion in IM-5 zeolite and the interaction of Cu-IM-5 with NO,
    Microporous and Mesoporous Materials 121 (2009) 95–102 ( abstract )
  297. A. O. Yazaydin and R. W. Thompson,
    Molecular simulation of water adsorption in silicalite: Effect of silanol groups and different cations,
    Microporous and Mesoporous Materials 123 (2009) 169–176 ( abstract )
  298. B. Liu, M. T. Lusk, J. F. Ely,
    Hydrogen dissociations on small nickel clusters,
    Molecular Simulation 35 (2009) 928–935 ( abstract )
  299. Jing-xiang Zhao and Yi-hong Ding,
    Can Silicon Carbide Nanotubes Sense Carbon Dioxide?,
    Journal of Chemical Theory Computation 5 (2009) 1099–1105 ( abstract )
  300. Bingchun Xue, Xueguang Shao and Wensheng Cai,
    Comparison of the Properties of Bent and Straight Single-Walled Carbon Nanotube Intramolecular Junctions,
    Journal of Chemical Theory Computation 5 (2009) 1554–1559 ( abstract )
  301. Fernando Alvarez-Ramirez,
    First Principles Studies of Fe-Containing Aluminosilicate and Aluminogermanate Nanotubes,
    Journal of Chemical Theory Computation 5 (2009) 3224–3231 ( abstract )
  302. T. Sasaki, M. Tada and Y. Iwasawa,
    Density Functional Theory Study on the Re Cluster/HZSM-5 Catalysis for Direct Phenol Synthesis from Benzene and Molecular Oxygen: Active Re Structure and Reaction Mechanism,
    Topics in Catalysis 52 (2009) 880–888 ( abstract )
  303. Ramesh Chandra Deka, Ajanta Deka and Akira Miyamoto,
    Density Functional Studies on the Structure and Reverse Hydrogen Spillover in Au6 Cluster Supported on Zeolite,
    Catalysis Letters 131 (2009) 155–159 ( abstract )
  304. Xue-Rong Shi et al.,
    Density functional theory study on watergas-shift reaction over molybdenum disulfide,
    Applied Catalysis A: General 365 (2009) 62–70 ( abstract )
  305. Jun Ren, Shusen Liu, Zhong Li, Xinglu Lu, Kechang Xie,
    Oxidative carbonylation of methanol to dimethyl carbonate over CuCl/SiO2TiO2 catalysts prepared by microwave heating: The effect of support composition,
    Applied Catalysis A: General 366 (2009) 93–101 ( abstract )
  306. Gang Liu et al.,
    Iodine doped anatase TiO2 photocatalyst with ultra-long visible light response: correlation between geometric/electronic structures and mechanisms,
    Journal of Materials Chemistry 19 (2009) 2822–2829 ( abstract )
  307. Ho-Jin Son et al.,
    Intermolecular peripheral 2,5-bipyridyl interactions by cyclization of 1,1-silanylene unit of 2,3,4,5-aryl substituted siloles: enhanced thermal stability, high charge carrier mobility, and their application to electron transporting layers for OLEDs,
    Journal of Materials Chemistry 19 (2009) 8964–8973 ( abstract )
  308. A. F. Jalbout, Ali Jameel Hameed,
    Complexation of C60 with 10-Methyl-10H-9-Chalca-10-Aza, Phospha and Arsa-Anthracene. A Theoretical Study,
    Journal of Computational and Theoretical Nanoscience 6 (2009) 578–582 ( abstract )
  309. Aned de Leon,
    Parameterization of Theoretical Methods in the Calculation of Nano-Expulsion Energies,
    Journal of Computational and Theoretical Nanoscience 6 (2009) 605–609 ( abstract )
  310. Fernando Alvarez-Ramirez,
    Theoretical Study of (OH)3N2O3 MOH, M = C, Si, Ge, Sn and N = Al, Ga, In, with Imogolite-Like Structure,
    Journal of Computational and Theoretical Nanoscience 6 (2009) 1120–1124 ( abstract )
  311. Chenggang Zhou et al.,
    Sequential H2 Chemisorption and H Desorption on Icosahedral Pt13 and Pd13 Clusters: A Density Functional Theory Study,
    Journal of Computational and Theoretical Nanoscience 6 (2009) 1320–1327 ( abstract )
  312. V. A. Bassiuk, F. F. Contreras-Torres, M. Bassiuk, E. V. Bassiuk,
    Interactions of Porphyrins with Low-Dimensional Carbon Materials,
    Journal of Computational and Theoretical Nanoscience 6 (2009) 1383–1411 ( abstract )
  313. C. M. Chang, A. F. Jalbout,
    Communication on the Stability of Crystalline Silver Halide Inside Nanostructures,
    Journal of Computational and Theoretical Nanoscience 6 (2009) 1714–1716 ( abstract )
  314. F. F. Contreras-Torres, J. Flores-Mijangos,
    Vibrational Analysis and DFT Calculations of Neutral and Ionic Au32 Clusters,
    Journal of Computational and Theoretical Nanoscience 6 (2009) 1717–1721 ( abstract )
  315. Jiaxin Zheng et al.,
    Adsorption of Nucleic Acid Bases and Amino Acids on Single-Walled Carbon and Boron Nitride Nanotubes: A First-Principles Study,
    Journal of Nanoscience and Nanotechnology 9 (2009) 6376–6380 ( abstract )
  316. Yubai Shi, Hualei Qian, Nigel T. Lucas, Wei Xu and Zhaohui Wang,
    Synthesis of a three-dimensional spiro-annulated polycyclic aromatic hydrocarbon,
    Tetrahedron Letters 50 (2009) 4110–4113 ( abstract )
  317. F. Poineau et al.,
    Review of technetium chemistry research conducted at the University of Nevada Las Vegas,
    Journal of Radioanalytical and Nuclear Chemistry 282 (2009) 605–609 ( abstract )
  318. Oscar Amelines-Sarria and Vladimir A. Basiuk,
    A DFT study of methylamine polyaddition to C80 fullerene,
    Superlattices and Microstructures 46 (2009) 302–305 ( abstract )
  319. Gongyi Hong, Hendrik Heinz, Rajesh R. Naik, Barry L. Farmer and Ruth Pachter,
    Toward Understanding Amino Acid Adsorption at Metallic Interfaces: A Density Functional Theory Study,
    ACS Applied Materials and Interfaces 1 (2009) 388–392 ( abstract )
  320. Jan Krawczyk et al.,
    Quasi-elastic neutron scattering (QENS) studies on the 1:1 tetramethylpyrazine1,2,4,5-tetracyanobenzene complex,
    Collect. Czech. Chem. Commun. 74 (2009) 73–84 ( abstract )
  321. Shuang-Kou Chen et al.,
    Theoretical investigation on the reaction of adhesion unit dopa in mussel with electrolyzing seawater,
    Colloids and Surfaces B: Biointerfaces 70 (2009) 243–247 ( abstract )
  322. Raul Quesada Cabrera et al.,
    Pressure-induced structural transformations of the Zintl phase sodium silicide,
    Journal of Solid State Chemistry 182 (2009) 2535–2542 ( abstract )
  323. E.L. de Oliveira, E.L. Albuquerque, J.S. de Sousa, G.A. Farias,
    Excitonic properties of ordered and disordered SiGe nanocrystals,
    Microelectronics Journal 40 (2009) 762–765 ( abstract )
  324. M.Y. Ni, Z. Zeng and X. Ju,
    First-principles study of metal atom adsorption on the boron-doped carbon nanotubes,
    Microelectronics Journal 40 (2009) 863–866 ( abstract )
  325. LiHua Gan,
    Size effect of fullerene cages and encaged clusters in M3N@C2n,
    Science in China Series B 52 (2009) 584–589 ( abstract )
  326. LiQun Chen, ZhengChen Qiu, Tao Yu and ChongYu Wang,
    The effect of hydrogen on the electronic structure of kink in bcc iron,
    Science in China Series E 52 (2009) 1212–1218 ( abstract )
  327. QingBo Wen, ShanSheng Yu and WeiTao Zheng,
    First-principles calculations on the structure and electronic properties of boron doping zigzag single-walled carbon nanotubes,
    Science in China Series E 52 (2009) 1219–1224 ( abstract )
  328. GuiXian Ge, Qun Jing and YouHua Luo,
    Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)n clusters,
    Science in China Series G 52 (2009) 734–741 ( abstract )
  329. Juan Gu, ShanYing Wang and BingCong Gou,
    The geometrical structure, electronic structure and magnetism of bimetallic AunM2 (n=1, 2; M=Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd) clusters,
    Science in China Series G 52 (2009) 1011–1020 ( abstract )
  330. Feng Cui-Ju and Zhang Xiao-Yan,
    Structures and Electronic Properties of CuN (N≤13) Clusters,
    Commun. Theor. Phys. 52 (2009) 675–680 ( abstract )
  331. Young-A Son, Ji-Hyun Hwang, Sheng Wang, Jin-Seok Bae and Sung-Hoon Kim,
    New fluorescent dye chemosensor for mercury ion (Hg2+) detection,
    Fibers and Polymers 10 (2009) 272–274 ( abstract )
  332. Jin-Seok Bae, Young-A Son and Sung-Hoon Kim,
    Benzothiazole-based semisquaraine as colorimetric chemosensor for Hg2+,
    Fibers and Polymers 10 (2009) 403–405 ( abstract )
  333. Seon-Yeong Gwon, Jin-Seok Bae, Young-A Son, Sheng Wang and Sung-Hoon Kim,
    Colorimetric signaling of mono-, di-, and triethylamine based on intermolecular n-π charge transfer,
    Fibers and Polymers 10 (2009) 855–857 ( abstract )
  334. Xing Liu et al.,
    First-principles study of O2 adsorption on the LaFeO3 (0 1 0) surface,
    Sensors and Actuators B: Chemical 139 (2009) 520&nash;526 ( abstract )
  335. Xiao-Juan Xu, Wei-Hua Zhu, He-Ming Xiao,
    Hexanitrohexaazaadamantane: A New Potential High-Energy-Density Compound Superior to Hexanitrohexaazaisowurtzitane (CL-20),
    Journal of Energetic Materials 27 (2009) 247–262 ( abstract )
  336. Mohamed Ismael et al.,
    A DFT study on the carbamates formation through the absorption of CO2 by AMP,
    International Journal of Greenhouse Gas Control 3 (2009) 612–616 ( abstract )
  337. Francesco Caruso et al.,
    Inhibitory effect of β-diketones and their metal complexes on TNF-α induced expression of ICAM-1 on human endothelial cells,
    Bioorganic & Medicinal Chemistry 17 (2009) 6166–6172 ( abstract )
  338. Devis Di Tommaso, Nora H. de Leeuw,
    Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions,
    Geochimica et Cosmochimica Acta 73 (2009) 5394–5405 ( abstract )
  339. K. F. Khaled, Mohammed A. Amin,
    Dry and wet lab studies for some benzotriazole derivatives as possible corrosion inhibitors for copper in 1.0 M HNO3,
    Corrosion Science 51 (2009) 2098–2106 ( abstract )
  340. M. Chatterjee et al.,
    Hydrogenation of Phenol in Supercritical Carbon Dioxide Catalyzed by Palladium Supported on Al-MCM-41: A Facile Route for One-Pot Cyclohexanone Formation,
    Advanced Synthesis & Catalysis 351 (2009) 1912–1924 ( abstract )
  341. Xue-Rong Shi, Haijun Jiao, Klaus Hermann, and Jianguo Wang,
    CO hydrogenation reaction on sulfided molybdenum catalysts,
    Journal of Molecular Catalysis A: Chemical 312 (2009) 7–17 ( abstract
  342. Carolina Zuriaga-Monroy, Jose Manuel Martinez-Magadan, Estrella Ramos and Rodolfo Gomez-Balderas,
    A DFT study of the electronic structure of cobalt and nickel mono-substituted MoS2 triangular nanosized clusters,
    Journal of Molecular Catalysis A: Chemical 313 (2009) 49–54 ( abstract
  343. Xiang-Lan Xu, E Yang, Jun-Qian Li, Yi Li, and Wen-Kai Chen,
    A DFT Study of CO Catalytic Oxidation by N2O or O2 on the Co3O4(110) Surface,
    ChemCatChem 1 (2009) 384–392 ( abstract )
  344. Mao-Wen Yuan, Long-Hua Li, Ling Chen,
    Syntheses, Structures, and Theoretical Studies of New Mercury Iodobismuthates: (Et4N)4(Bi4Hg2I20) and (nBu4N)2(Bi2HgI10),
    Zeitschrift fur anorganische und allgemeine Chemie 635 (2009) 1645–1649 ( abstract )
  345. Vangelis Daskalakis and Constantinos Varotsis,
    Binding and Docking Interactions of NO, CO and O2 in Heme Proteins as Probed by Density Functional Theory,
    International Journal of Molecular Sciences 10 (2009) 4137–4156 ( abstract )
  346. L. Qiao et al.,
    First-principles investigation on the field emission properties of B-doped carbon nanotubes,
    Diamond and Related Materials 18 (2009) 657–661 ( abstract )
  347. C. Wang et al.,
    First-principles density-functional investigation on the electronic properties and field emission of a hydrogenated nanodiamond,
    Diamond and Related Materials 18 (2009) 1310–1315 ( abstract )
  348. Weihua Zhu, Xiaowen Zhang, Tao Wei, Heming Xiao,
    DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine,
    Theoretical Chemistry Accounts 124 (2009) 179–186 ( abstract )
  349. Kalyan K. Hazarika, Nabin C. Baruah and Ramesh C. Deka,
    Molecular structure and reactivity of antituberculosis drug molecules isoniazid, pyrazinamide, and 2-methylheptylisonicotinate: a density functional approach,
    Structural Chemistry 20 (2009) 1079–1085 ( abstract )
  350. Shansheng Yu et al.,
    Formation Mechanism of β-Phase in PVDF/CNT Composite Prepared by the Sonication Method,
    Macromolecules 42 (2009) 8870–8874 ( abstract )
  351. Toshiaki Taniike, Minoru Terano,
    A Density Functional Study on the Influence of the Molecular Flexibility of Donors on the Insertion Barrier and Stereoselectivity of Ziegler-Natta Propylene Polymerization,
    Macromolecular Chemistry and Physics 210 (2009) 2188–2193 ( abstract )
  352. Kuiying Chen and Kevin P. Boyle,
    Elastic Properties, Thermal Expansion Coefficients, and Electronic Structures of Mg and Mg-Based Alloys,
    Metallurgical and Materials Transactions A 40 (2009) 2751–2760 ( abstract )
  353. Juan C. Delgado, Yasuyuki Ishikawa and Ronald G. Selsby,
    The Calculated Ionization Potential and Electron Affinity of Cationic Cyanine Dyes,
    Photochemistry and Photobiology 85 (2009) 1286–1298 ( abstract )
  354. R. C. Binning Jr and Daniel E. Bacelo,
    Computational modeling of the dizincferroxidase complex of human H ferritin: direct comparison of the density functional theory calculated and experimental structures,
    Journal of Biological Inorganic Chemistry 14 (2009) 1199–1208 ( abstract )
  355. Zhaohui Liao and James Farrell,
    Electrochemical oxidation of perfluorobutane sulfonate using boron-doped diamond film electrodes,
    Journal of Applied Electrochemistry 39 (2009) 1993–1999 ( abstract )
  356. Brian P. Chaplin, Glenn Schrader and James Farrell,
    Electrochemical Oxidation of N-Nitrosodimethylamine with Boron-doped Diamond Film Electrodes,
    Environ. Sci. Technol. 43 (2009) 8302–8307 ( abstract )
  357. Kimberly E. Carter and James Farrell,
    Electrochemical Oxidation of Trichloroethylene Using Boron-Doped Diamond Film Electrodes,
    Environ. Sci. Technol. 43 (2009) 8350–8354 ( abstract )
  358. P. Pannopard, P. Khongpracha, b, M. Probst and J. Limtrakul,
    Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis,
    Journal of Molecular Graphics and Modelling 28 (2009) 62–69 ( abstract )
  359. Lixia Ling, Riguang Zhang, Baojun Wang and Kechang Xie,
    Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory,
    Chinese Journal of Chemical Engineering 17 (2009) 805–813 ( abstract )
  360. Xie Hu-Jun and Cao Ze-Xing,
    Computational Characterization of Reactive Intermediates of Carbon Monoxide Dehydrogenase,
    Chinese Journal of Structural Chemistry 28 (2009) 1525–1532 ( abstract )
  361. H. Tian, D. Schryvers, S. Shabalovskaya and J. Van Humbeeck,
    TEM study of the mechanism of Ni ion release from Nitinol wires with original oxides,
    ESOMAT 2009 (2009) 05027 ( abstract )
  362. Brad A. Wells, Zhijian Liang, Marc Marshall and Alan L. Chaffee,
    Modeling gas adsorption in metal organic frameworks,
    Energy Procedia 1 (2009) 1273–1280 ( abstract )

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