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 - 2008

  1. Yuan-Zhi Tan et al.,
    Two Ih-symmetry-breaking C60 isomers stabilized by chlorination,
    Nature Materials 7 (2008) 790–794 ( abstract )
  2. Michiaki Ohara, Yousoo Kim, Susumu Yanagisawa, Yoshitada Morikawa, and Maki Kawai,
    Role of Molecular Orbitals Near the Fermi Level in the Excitation of Vibrational Modes of a Single Molecule at a Scanning Tunneling Microscope Junction,
    Physical Review Letters 100 (2008) 136104 ( abstract )
  3. X. L. Wang,
    Proposal for a New Class of Materials: Spin Gapless Semiconductors,
    Physical Review Letters 100 (2008) 156404 ( abstract )
  4. Dasari L. V. K. Prasad and Eluvathingal D. Jemmis,
    Stuffing Improves the Stability of Fullerenelike Boron Clusters,
    Physical Review Letters 100 (2008) 165504 ( abstract )
  5. Mark T. Lusk and L. D. Carr,
    Nanoengineering Defect Structures on Graphene,
    Physical Review Letters 100 (2008) 175503 ( abstract )
  6. Xi Chen et al.,
    Probing Superexchange Interaction in Molecular Magnets by Spin-Flip Spectroscopy and Microscopy,
    Physical Review Letters 101 (2008) 197208 ( abstract )
  7. James E. Butler, Ivan Oleynik,
    A mechanism for crystal twinning in the growth of diamond by chemical vapour deposition,
    Phil. Trans. Royal Soc. A 366 (2008) 295–310 ( abstract )
  8. S. S. Yu, Q. B. Wen, W. T. Zheng, Q. Jiang,
    Ab initio study of nitrogen-doped carbon nanotubes,
    Nano 2 (2008) 181–188 ( abstract )
  9. Fuyi Chen and Roy L. Johnston,
    Energetic, Electronic, and Thermal Effects on Structural Properties of Ag-Au Nanoalloys,
    ACS Nano 2 (2008) 165–175 ( abstract )
  10. Xiaojun Wu and Xiao Cheng Zeng,
    First-Principles Study of a Carbon Nanobud,
    ACS Nano 2 (2008) 1459–1465 ( abstract )
  11. Yi Gao, Nan Shao, and Xiao Cheng Zeng,
    Ab Initio Study of Thiolate-Protected Au102 Nanocluster,
    ACS Nano 2 (2008) 1497–1503 ( abstract )
  12. Zhi-Gang Chen et al.,
    Self-Assembly and Cathodoluminescence of Microbelts from Cu-Doped Boron Nitride Nanotubes,
    ACS Nano 2 (2008) 1523–1532 ( abstract )
  13. Youngmi Cho et al.,
    Electronic Structure Tailoring and Selective Adsorption Mechanism of Metal-coated Nanotubes,
    Nano Letters 8 (2008) 81–86 ( abstract )
  14. Wei An, Yong Pei, and X. C. Zeng,
    CO Oxidation Catalyzed by Single-Walled Helical Gold Nanotube,
    Nano Letters 8 (2008) 195–202 ( abstract )
  15. Lu Wang et al.,
    Novel One-Dimensional Organometallic Half Metals: Vanadium-Cyclopentadienyl, Vanadium-Cyclopentadienyl-Benzene, and Vanadium-Anthracene Wires,
    Nano Letters 8 (2008) 3640–3644 ( abstract )
  16. E. L. de Oliveira, E. L. Albuquerque, J. S. de Sousa, and G. A. Farias,
    Excitons in Si1-xGex nanocrystals: Ab initio calculations,
    Journal of Applied Physics 103 (2008) 103716 ( abstract )
  17. L. Xu et al.,
    Field electron emission enhancement of amorphous carbon through a niobium buffer layer,
    Journal of Applied Physics 103 (2008) 114314 ( abstract )
  18. Shujia Zhou, Xiangyang Zhou, Yusheng Zhao,
    Study of hardness and deformation of brittle materials with a density functional theory,
    Journal of Applied Physics 104 (2008) 053508 ( abstract )
  19. Yafei Li, Zhen Zhou and Jijun Zhao,
    Functionalization of BN nanotubes with dichlorocarbenes,
    Nanotechnology 19 (2008) 015202 ( abstract )
  20. F Buonocore et al.,
    Ab initio calculations of electron affinity and ionization potential of carbon nanotubes,
    Nanotechnology 19 (2008) 025711 ( abstract )
  21. Sixin Wu et al.,
    Oscillation of absorption bands of Zn1-xMnxS clusters: an experimental and theoretical study,
    Nanotechnology 19 (2008) 055703 ( abstract )
  22. Z M Ao, W T Zheng and Q Jiang,
    The effects of electronic field on the atomic structure of the graphene/α-SiO2 interface,
    Nanotechnology 19 (2008) 275710 ( abstract )
  23. Tae Jin Park et al.,
    Efficient simple structure red phosphorescent organic light emitting devices with narrow band-gap fluorescent host,
    Applied Physics Letters 92 (2008) 113308 ( abstract )
  24. Anil K. Kandalam, Gang Chen, and Puru Jena,
    Unique magnetic coupling between Mn doped stannaspherenes Mn@Sn12,
    Applied Physics Letters 92 (2008) 143109 ( abstract )
  25. Baolin Wang et al.,
    Structural, mechanical, and electronic properties of ultrathin ZnO nanowires,
    Applied Physics Letters 93 (2008) 021918 ( abstract )
  26. Gang Zhang, Xiang Li, Chih-Hang Tung, Kin-Leong Pey, and Guo-Qiang Lo,
    A nanoscale analysis of the leakage current in SiO2 breakdown,
    Applied Physics Letters 93 (2008) 022901 ( abstract )
  27. Fu-Yang Tian, Qun Jing, and Yuan-Xu Wang,
    Structure, stability, and magnetism of ScnAl (n=1-8,12) clusters: Density-functional theory investigations,
    Physical Review A 77 (2008) 013202 ( abstract )
  28. Abdullah Al-Mahboob, Jerzy T. Sadowski, Yasunori Fujikawa, Kazuo Nakajima, and Toshio Sakurai,
    Kinetics-driven anisotropic growth of pentacene thin films,
    Physical Review B 77 (2008) 035426 ( abstract )
  29. Annia Galano and Emilio Orgaz,
    Stability and electronic structure of Si, Ge, and Ti substituted single walled carbon nanotubes,
    Physical Review B 77 (2008) 045111 ( abstract )
  30. M. Z. S. Flores et al.,
    Optical absorption and electronic band structure first-principles calculations of α-glycine crystals,
    Physical Review B 77 (2008) 115104 ( abstract )
  31. Damien J. Carter, Julian D. Gale, Bernard Delley, and Catherine Stampfl,
    Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles,
    Physical Review B 77 (2008) 115349 ( abstract )
  32. Jorg Behler, Karsten Reuter, and Matthias Scheffler,
    Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface,
    Physical Review B 77 (2008) 115421 ( abstract )
  33. Aloysius Soon, Lindee Wong, Bernard Delley, and Catherine Stampfl,
    Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation,
    Physical Review B 77 (2008) 125423 ( abstract )
  34. A. Sacchetti et al.,
    63,65Cu NMR and NQR evidence for an unusual spin dynamics in PrCu2 below 100 K,
    Physical Review B 77 (2008) 144404 ( abstract )
  35. Ling-ju Guo, Gao-feng Zhao, Yu-zong Gu, Xia Liu, and Zhi Zeng,
    Density-functional investigation of metal-silicon cage clusters MSin (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn; n=8-16),
    Physical Review B 77 (2008) 195417 ( abstract )
  36. Hong Zhang, Aloysius Soon, Bernard Delley, and Catherine Stampfl,
    Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111),
    Physical Review B 78 (2008) 045436 ( abstract )
  37. Javier Luzon, Javier Campo, Fernando Palacio, Garry J. McIntyre, and Angel Millan,
    Understanding magnetic interactions in the series A2FeX5.H2O (A=K, Rb; X=Cl, Br). I. Spin densities by polarized neutron diffraction and DFT calculations,
    Physical Review B 78 (2008) 054414 ( abstract )
  38. Yojiro Maeda et al.,
    Optical second-harmonic spectroscopy of Au(887) and Au(443) surfaces,
    Physical Review B 78 (2008) 075440 ( abstract )
  39. Eunja Kim, Philippe F. Weck, Savas Berber, and David Tomanek,
    Mechanism of fullerene hydrogenation by polyamines: Ab initio density functional calculations,
    Physical Review B 78 (2008) 113404 ( abstract )
  40. Tsuguo Morisato et al.,
    Electron-capture decay rate of 7Be@C60 by first-principles calculations based on density functional theory,
    Physical Review B 78 (2008) 125416 ( abstract )
  41. M. Lavagnini et al.,
    Evidence for coupling between charge density waves and phonons in two-dimensional rare-earth tritellurides,
    Physical Review B 78 (2008) 201101 ( abstract )
  42. X. Y. Cui, J. E. Medvedeva, B. Delley, A. J. Freeman, and C. Stampfl,
    Built-in electric field assisted spin injection in Cr and Mn δ-layer doped AlN/GaN(0001) heterostructures from first principles,
    Physical Review B 78 (2008) 245317 ( abstract )
  43. Z. G. Yu, M. A. Berding, and Haobin Wang,
    Spatially correlated fluctuations and coherence dynamics in photosynthesis,
    Physical Review E 78 (2008) 050902 ( abstract )
  44. Lu Wang and Jijun Zhao,
    Competition between supercluster and stuffed cage structures in medium-sized Gen (n=30-39) clusters,
    The Journal of Chemical Physics 128 (2008) 024302 ( abstract )
  45. R. Pal et al.,
    Probing the electronic and structural properties of doped aluminum clusters: MAl12- (M=Li, Cu, and Au),
    The Journal of Chemical Physics 128 (2008) 024305 ( abstract )
  46. Guangping Li, R. F. Sabirianov, Jing Lu and X. C. Zeng,
    Electronic and magnetic properties of endohedrally doped fullerene Mn@C60: A total energy study,
    The Journal of Chemical Physics 128 (2008) 074304 ( abstract )
  47. Wei An, Nan Shao, Satya Bulusu, and X. C. Zeng,
    Ab initio calculation of carbon clusters. II. Relative stabilities of fullerene and nonfullerene C24,
    The Journal of Chemical Physics 128 (2008) 084301 ( abstract )
  48. Jianguang Wang, Li Ma, Jijun Zhao, Baolin Wang, and Guanghou Wang,
    Stability and magnetic properties of transition metal atoms endohedral BnNn (n=12-28) cages,
    The Journal of Chemical Physics 128 (2008) 084306 ( abstract )
  49. Qi Peng and Jiang Shen,
    Growth behavior of La@Sin (n=1-21) metal-encapsulated clusters,
    The Journal of Chemical Physics 128 (2008) 084711 ( abstract )
  50. Qun Jing, Fu-yang Tian, and Yuan-xu Wang,
    No quenching of magnetic moment for the GenCo (n=1-13) clusters: First-principles calculations,
    The Journal of Chemical Physics 128 (2008) 124319 ( abstract )
  51. T. J. Dhilip Kumar, Chenggang Zhou, Hansong Cheng, Robert C. Forrey, and N. Balakrishnan,
    Effect of Co doping on catalytic activity of small Pt clusters,
    The Journal of Chemical Physics 128 (2008) 124704 ( abstract )
  52. Wei Fa and Jinming Dong,
    Structures of MAu16- (M=Ag, Li, Na, and K): How far is the endohedral doping?
    The Journal of Chemical Physics 128 (2008) 144307 ( abstract )
  53. Baolin Wang, Xiaoqiu Wang, Guibin Chen, Shigeru Nagase, and Jijun Zhao,
    Cage and tube structures of medium-sized zinc oxide clusters (ZnO)n (n=24, 28, 36, and 48),
    The Journal of Chemical Physics 128 (2008) 144710 ( abstract )
  54. Jinyu Hou and Bin Song,
    Density-functional study of structural and electronic properties of SinCn (n=1–10) clusters,
    The Journal of Chemical Physics 128 (2008) 154304 ( abstract )
  55. Nan Shao, Satya Bulusu, and X. C. Zeng,
    Search for lowest-energy structure of Zintl dianion Si122−, Ge122−, and Sn122−,
    The Journal of Chemical Physics 128 (2008) 154326 ( abstract )
  56. Ming-Xing Chen and X. H. Yan,
    A new magic titanium-doped gold cluster and orientation dependent cluster-cluster interaction,
    The Journal of Chemical Physics 128 (2008) 174305 ( abstract )
  57. Zhi Yang and Shi-Jie Xiong,
    Structures and electronic properties of small FeBn (n=1-10) clusters,
    The Journal of Chemical Physics 128 (2008) 184310 ( abstract )
  58. T. J. Dhilip Kumar, P. Tarakeshwar, and N. Balakrishnan,
    Structural, energetic, and electronic properties of hydrogenated titanium clusters,
    The Journal of Chemical Physics 128 (2008) 194714 ( abstract )
  59. Guangfen Wu, Jinlan Wang, Yiming Lu, and Mingli Yang,
    Density functional study of CO adsorption on Scn (n=2-13) clusters,
    The Journal of Chemical Physics 128 (2008) 224315 ( abstract )
  60. Q. L. Lu, A. F. Jalbout, Q. Q. Luo, J. G. Wan, and G. H. Wang,
    Theoretical study of hydrogenated Mg, Ca@Al12 clusters,
    The Journal of Chemical Physics 128 (2008) 224707 ( abstract )
  61. Aidi Zhao et al.,
    Kondo effect in single cobalt phthalocyanine molecules adsorbed on Au(111) monoatomic steps,
    The Journal of Chemical Physics 128 (2008) 234705 ( abstract )
  62. Weidong Dou, Jiabao Zhu, Qing Liao, Hanjie Zhang, Pimo He, and Shining Bao,
    Monolayer structure of tetracene on Cu (100) surface: Parallel geometry,
    Journal of Chemical Physics 128 (2008) 244706 ( abstract )
  63. Weidong Dou et al.,
    Valence electronic properties of n-channel organic materials based on fluorinated derivatives of perylene diimides,
    Journal of Chemical Physics 128 (2008) 244711 ( abstract )
  64. Fu-Yang Tian and Yuan-Xu Wang,
    The competition of double-, four-, and three-ring tubular B3n (n=8-32) nanoclusters,
    Journal of Chemical Physics 129 (2008) 024903 ( abstract )
  65. Ruibin Dong, Xiaoshuang Chen, Xiaofang Wang, and Wei Lu,
    Structural transition of hexagonal tube to rocksalt for (MgO)3n, 2≤n≤10,
    Journal of Chemical Physics 129 (2008) 044705 ( abstract )
  66. Jianguang Wang et al.,
    Electronic and magnetic properties of manganese and iron-doped GanAsn nanocages (n=7-12),
    Journal of Chemical Physics 129 (2008) 044908 ( abstract )
  67. Wen-Qing Zhang, Jian-Min Sun, Gao-Feng Zhao, and Li-Li Zhi,
    The structural and electronic properties of InnN(n=1-13) clusters,
    Journal of Chemical Physics 129 (2008) 064310 ( abstract )
  68. Lian Sun et al.,
    Strain effect on electronic structures of graphene nanoribbons: A first-principles study,
    Journal of Chemical Physics 129 (2008) 074704 ( abstract )
  69. Yi Gao, Nan Shao, and X. C. Zeng,
    Medium-sized double magic metal clusters: Al@Cu54- and Al@Ag54-,
    Journal of Chemical Physics 129 (2008) 084703 ( abstract )
  70. Xuan Chen et al.,
    The geometric, optical, and magnetic properties of the endohedral stannaspherenes M@Sn12 (M=Ti, V, Cr, Mn, Fe, Co, Ni),
    Journal of Chemical Physics 129 (2008) 094301 ( abstract )
  71. Y. F. Li, Z. Zhou, and L. B. Wang,
    CNx nanotubes with pyridinelike structures: p-type semiconductors and Li storage materials,
    Journal of Chemical Physics 129 (2008) 104703 ( abstract )
  72. Hualei Zhang, Dongxu Tian, and Jijun Zhao,
    Structural evolution of medium-sized Pdn (n=15-25) clusters from density functional theory,
    Journal of Chemical Physics 129 (2008) 114302 ( abstract )
  73. Zhi Yang and Shi-Jie Xiong,
    Structural, electronic, and magnetic properties of YnO (n=2-14) clusters: Density functional study,
    Journal of Chemical Physics 129 (2008) 124308 ( abstract )
  74. Jing Wang, Hua Ning, Qing-Min Ma, Ying Liu, and You-Cheng Li,
    Au42: A possible ground-state noble metallic nanotube,
    Journal of Chemical Physics 129 (2008) 134705 ( abstract )
  75. Andrzej Pawlukojc et al.,
    The structure, methyl rotation reflected in inelastic and quasielastic neutron scattering and vibrational spectra of 1,2,3,5-tetramethoxybenzene and its 2:1 complex with 1,2,4,5-tetracyanobenzene,
    Journal of Chemical Physics 129 (2008) 154506 ( abstract )
  76. Ikuyo Nakai, Yoshiyasu Matsumoto, Noriaki Takagi, and Susumu Okazaki,
    Structure and thermal fluctuation of one-dimensional AgO chains on Ag(110) surfaces studied with density functional theory and Monte Carlo simulations,
    Journal of Chemical Physics 129 (2008) 154709 ( abstract )
  77. W. Gao, W. T. Zheng, and Q. Jiang,
    Dehydrogenation of benzene on Pt(111) surface,
    Journal of Chemical Physics 129 (2008) 164705 ( abstract )
  78. Brad A. Wells and Alan L. Chaffee,
    Gas binding to Au13, Au12Pd, and Au11Pd2 nanoclusters in the context of catalytic oxidation and reduction reactions,
    Journal of Chemical Physics 129 (2008) 164712 ( abstract )
  79. Qian Wang, Qiang Sun, and P. Jena,
    Ligand induced ferromagnetism in ZnO nanostructures,
    Journal of Chemical Physics 129 (2008) 164714 ( abstract )
  80. Xiaowei Teng et al.,
    Formation of Pd/Au Nanostructures from Pd Nanowires via Galvanic Replacement Reaction,
    J. Am. Chem. Soc. 130 (2008) 1093–1101 ( abstract )
  81. Glen P. Miller et al.,
    Hydrogenation of Single-Wall Carbon Nanotubes Using Polyamine Reagents: Combined Experimental and Theoretical Study,
    J. Am. Chem. Soc. 130 (2008) 2296–2303 ( abstract )
  82. Yong Pei and Xiao Cheng Zeng,
    Probing the Planar Tetra-, Penta-, and Hexacoordinate Carbon in Carbon-Boron Mixed Clusters,
    J. Am. Chem. Soc. 130 (2008) 2580–2592 ( abstract )
  83. Liping Zhou et al.,
    One-Dimensional Iron-Cyclopentadienyl Sandwich Molecular Wire with Half Metallic, Negative Differential Resistance and High-Spin Filter Efficiency Properties,
    J. Am. Chem. Soc. 130 (2008) 4023–4027 ( abstract )
  84. Shoji Yamanaka, Nagesh S. Kini, Akira Kubo, Saeko Jida, and Hideaki Kuramoto,
    Topochemical 3D Polymerization of C60 under High Pressure at Elevated Temperatures,
    J. Am. Chem. Soc. 130 (2008) 4303–4309 ( abstract )
  85. Yong Pei, Yi Gao, and Xiao Cheng Zeng,
    Structural Prediction of Thiolate-Protected Au38: A Face-Fused Bi-icosahedral Au Core,
    J. Am. Chem. Soc. 130 (2008) 7830–7832 ( abstract )
  86. Chaoyang Zhang, Xiaochuan Wang, and Hui Huang,
    π-Stacked Interactions in Explosive Crystals: Buffers against External Mechanical Stimuli,
    J. Am. Chem. Soc. 130 (2008) 8359–8365 ( abstract )
  87. Jenny G. Vitillo et al.,
    Role of Exposed Metal Sites in Hydrogen Storage in MOFs,
    J. Am. Chem. Soc. 130 (2008) 8386–8396 ( abstract )
  88. Yong Pei, Wei An, Keigo Ito, Paul von Rague Schleyer, and Xiao Cheng Zeng,
    Planar Pentacoordinate Carbon in CAl5+: A Global Minimum,
    J. Am. Chem. Soc. 130 (2008) 10394–10400 ( abstract )
  89. Santanu Chaudhuri, Sylvie Rangan, Jean-Francois Veyan, James T. Muckerman and Yves J. Chabal,
    Formation and Bonding of Alane Clusters on Al(111) Surfaces Studied by Infrared Absorption Spectroscopy and Theoretical Modeling,
    J. Am. Chem. Soc. 130 (2008) 10576–10587 ( abstract )
  90. Alessandro Motta, Ignazio L. Fragala, and Tobin J. Marks,
    Links Between Single-Site Heterogeneous and Homogeneous Catalysis. DFT Analysis of Pathways for Organozirconium Catalyst Chemisorptive Activation and Olefin Polymerization on γ-Alumina,
    J. Am. Chem. Soc. 130 (2008) 16533-16546 ( abstract )
  91. John Meurig Thomas et al.,
    Synthesis, characterization, electronic structure and catalytic performance of bimetallic and trimetallic nanoparticles containing tin,
    Faraday Discussions 138 (2008) 301–315 ( abstract )
  92. Xiuyun Zhang and Jinlan Wang,
    Structural, Electronic, and Magnetic Properties of Con(benzene)m Complexes,
    J. Phys. Chem. A 112 (2008) 296–304 ( abstract )
  93. Pei-yi Wang, Lai-cai Li, Chun Yang, and Yan-rong Li,
    Theoretical Investigation on the Mechanism of the CuI-Catalyzed Carbon-Nitrogen Coupling Reaction of 2-Iodo-selenophene with Benzamide,
    J. Phys. Chem. A 112 (2008) 435–440 ( abstract )
  94. Gary S. Groenewold et al.,
    Infrared Spectroscopy of Discrete Uranyl Anion Complexes,
    J. Phys. Chem. A 112 (2008) 508–521 ( abstract )
  95. Orkid Coskuner and Emily A. A. Jarvis,
    Coordination Studies of Al-EDTA in Aqueous Solution,
    J. Phys. Chem. A 112 (2008) 2628–2633 ( abstract )
  96. Dongxu Tian and Jijun Zhao,
    Competition Among fcc-Like, Double-Layered Flat, Tubular Cage, and Close-Packed Structural Motifs for Medium-Sized Aun (n = 21-28) Clusters,
    J. Phys. Chem. A 112 (2008) 3141–3144 ( abstract )
  97. Mei-Yu Sun et al.,
    Structural, Electronic, and Magnetic Properties of Fe3C2 Cluster,
    J. Phys. Chem. A 112 (2008) 4556–4561 ( abstract )
  98. Flavio F. Contreras-Torres, Vladimir A. Basiuk, and Elena V. Basiuk,
    Regioselectivity in Azahydro[60]fullerene Derivatives: Application of General-Purpose Reactivity Indicators,
    J. Phys. Chem. A 112 (2008) 8154–8163 ( abstract )
  99. Jinlan Wang, Liyan Zhu, Xiuyun Zhang, and Mingli Yang,
    Size- and Shape-Dependent Polarizabilities of Sandwich and Rice-Ball CoinBzm Clusters from Density Functional Theory,
    J. Phys. Chem. A 112 (2008) 8226–8230 ( abstract )
  100. David J. Henry, Adrian Varano, and Irene Yarovsky,
    Performance of Numerical Basis Set DFT for Aluminum Clusters,
    J. Phys. Chem. A 112 (2008) 9835–9844 ( abstract )
  101. Sergey N. Tkachev, Michael Pravica, Eunja Kim, Edward Romano and Philippe F. Weck,
    High-Pressure Studies of 1,3,5,7-Cyclooctatetraene: Experiment and Theory,
    J. Phys. Chem. A 112 (2008) 11501–11507 ( abstract )
  102. Pan Wu, Lan-Feng Yuan and Jinlong Yang,
    First-Principles Study of Electronic and Magnetic Properties of ConMnm and ConVm (m + n ≤ 6) Clusters,
    J. Phys. Chem. A 112 (2008) 12320–12325 ( abstract )
  103. Eunja Kim, Philippe F. Weck, Naduvalath Balakrishnan, and Chulsung Bae,
    Nanoscale Building Blocks for the Development of Novel Proton Exchange Membrane Fuel Cells,
    J. Phys. Chem. B 112 (2008) 3283–3286 ( abstract )
  104. Naum Berestetsky et al.,
    Photoactive Proton Conductor: Poly(4-vinyl pyridine) Gel,
    J. Phys. Chem. B 112 (2008) 3662–3667 ( abstract )
  105. Liang Zhang, Shihai Yan, R. I. Cukier, and Yuxiang Bu,
    Solvation of Excess Electrons in LiF Ionic Pair Matrix: Evidence for a Solvated Dielectron from Ab Initio Molecular Dynamics Simulations and Calculations,
    J. Phys. Chem. B 112 (2008) 3767–3772 ( abstract )
  106. Devis Di Tommaso and Nora H. de Leeuw,
    The Onset of Calcium Carbonate Nucleation: A Density Functional Theory Molecular Dynamics and Hybrid Microsolvation/Continuum Study,
    J. Phys. Chem. B 112 (2008) 6965–6975 ( abstract )
  107. Hujun Xie, Ruibo Wu, Zhaohui Zhou, and Zexing Cao,
    Exploring the Interstitial Atom in the FeMo Cofactor of Nitrogenase: Insights from QM and QM/MM Calculations,
    J. Phys. Chem. B 112 (2008) 11435–11439 ( abstract )
  108. S. G. Santos et al.,
    Adsorption of Ascorbic Acid on the C60 Fullerene,
    J. Phys. Chem. B 112 (2008) 14267–14272 ( abstract )
  109. Wenming Sun, Yuxiang Bu, Yixuan Wang,
    Interaction between Glycine/Glycine Radicals and Intrinsic/Boron-Doped (8,0) Single-Walled Carbon Nanotubes: A Density Functional Theory Study,
    J. Phys. Chem. B 112 (2008) 15442–15449 ( abstract )
  110. N. A. Ramsahye et al.,
    Probing the Adsorption Sites for CO2 in Metal Organic Frameworks Materials MIL-53 (Al, Cr) and MIL-47 (V) by Density Functional Theory,
    J. Phys. Chem. C 112 (2008) 514–520 ( abstract )
  111. Jing-xiang Zhao and Yi-hong Ding,
    Silicon Carbide Nanotubes Functionalized by Transition Metal Atoms: A Density-Functional Study,
    J. Phys. Chem. C 112 (2008) 2558–2564 ( abstract )
  112. F. F. Contreras-Torres, Abraham F. Jalbout, I. Jimenez-Fabian, O. F. Amelines, and V. A. Basiuk,
    Interaction of Cation-Encapsulated Single-Walled Carbon Nanotubes with Small Polar Molecules,
    J. Phys. Chem. C 112 (2008) 2736–2742 ( abstract )
  113. D. Petrini and K. Larsson,
    Theoretical Study of the Thermodynamic and Kinetic Aspects of Terminated (111) Diamond Surfaces,
    J. Phys. Chem. C 112 (2008) 3018–3026 ( abstract )
  114. Brahim Akdim and Ruth Pachter,
    Switching Behavior in π-Conjugated Molecules Bridging Nonmetallic Electrodes: A Density Functional Theory Study,
    J. Phys. Chem. C 112 (2008) 3170–3174 ( abstract )
  115. Jorge Martinez et al.,
    On the Nature of the Active Site in bis(imino)Pyridyl Iron, a Catalyst for Olefin Polymerization,
    J. Phys. Chem. C 112 (2008) 5023–5028 ( abstract )
  116. Lihua Kang, Tao Zhang, Zhongmin Liu, and Ke-Li Han,
    Methanol Adsorption in Isomorphously Substituted AlPO-34 Clusters and Periodic Density Functional Theory Calculations,
    J. Phys. Chem. C 112 (2008) 5526–5532 ( abstract )
  117. Wei An, Xiaojun Wu, and X.C. Zeng,
    Adsorption of O2, H2, CO, NH3, and NO2 on ZnO Nanotube: A Density Functional Theory Study,
    J. Phys. Chem. C 112 (2008) 5747–5755 ( abstract )
  118. Anil K. Kandalam, B. Kiran, and P. Jena,
    Multidecker Organometallic Complexes for Hydrogen Storage,
    J. Phys. Chem. C 112 (2008) 6181–6185 ( abstract )
  119. Tao Yang et al.,
    Carburization of the Fe3O4(111) Surface,
    J. Phys. Chem. C 112 (2008) 6372–6379 ( abstract )
  120. Stanislav R. Stoyanov, Sergey Gusarov, Steven M. Kuznicki, and Andriy Kovalenko,
    Theoretical Modeling of Zeolite Nanoparticle Surface Acidity for Heavy Oil Upgrading,
    J. Phys. Chem. C 112 (2008) 6794–6810 ( abstract )
  121. W. Liu, Y. H. Zhao, E. J. Lavernia, and Q. Jiang,
    Size-Dependent Deformation and Adsorption Behavior of Carbon Monoxide, Hydrogen, and Carbon on Pyramidal Copper Clusters,
    J. Phys. Chem. C 112 (2008) 7672–7677 ( abstract )
  122. A. V. Gavrilenko et al.,
    Optical Absorption of Poly(thienylene vinylene)-Conjugated Polymers: Experiment and First Principle Theory,
    J. Phys. Chem. C 112 (2008) 7908–7912 ( abstract )
  123. Yi Gao, Nan Shao, Satya Bulusu, and X. C. Zeng,
    Effective CO Oxidation on Endohedral Gold-Cage Nanoclusters,
    J. Phys. Chem. C 112 (2008) 8234–8238 ( abstract )
  124. Xiaojun Wu, Yi Gao, and X. C. Zeng,
    Hydrogen Storage in Pillared Li-Dispersed Boron Carbide Nanotubes,
    J. Phys. Chem. C 112 (2008) 8458–8463 ( abstract )
  125. C. He, P. Zhang, Y. F. Zhu, and Q. Jiang,
    Structures and Quantum Conduction of Copper Nanowires under Electric Fields Using First Principles,
    J. Phys. Chem. C 112 (2008) 9045–9049 ( abstract )
  126. Xueqin Sun et al.,
    Structural, Electronic, and Optical Properties of N-doped SnO2,
    J. Phys. Chem. C 112 (2008) 9861–9864 ( abstract )
  127. J. Yang, S. Li, Z. W. Li, K. McBean, and M. R. Phillips,
    Origin of Excitonic Emission Suppression in an Individual ZnO Nanobelt,
    J. Phys. Chem. C 112 (2008) 10095–10099 ( abstract )
  128. Jing-xiang Zhao and Yi-hong Ding,
    Functionalization of Single-Walled Carbon Nanotubes with Metalloporphyrin Complexes: A Theoretical Study,
    J. Phys. Chem. C 112 (2008) 11130–11134 ( abstract )
  129. Lu Wang, Jijun Zhao, and Haiping Fang,
    Water Clusters Confined in Nonpolar Cavities by Ab Initio Calculations,
    J. Phys. Chem. C 112 (2008) 11779–11785 ( abstract )
  130. Jing-xiang Zhao and Yi-hong Ding,
    Chemical Functionalization of Single-Walled Carbon Nanotubes (SWNTs) by Aryl Groups: A Density Functional Theory Study,
    J. Phys. Chem. C 112 (2008) 13141–13149 ( abstract )
  131. Zhenpeng Hu, Bin Li, Aidi Zhao, Jinlong Yang, and J. G. Hou,
    Electronic and Magnetic Properties of Metal Phthalocyanines on Au(111) Surface: A First-Principles Study,
    J. Phys. Chem. C 112 (2008) 13650–13655 ( abstract )
  132. Zhen Zhou et al.,
    Size- and Surface-dependent Stability, Electronic Properties, and Potential as Chemical Sensors: Computational Studies on One-dimensional ZnO Nanostructures,
    J. Phys. Chem. C 112 (2008) 13926–13931 ( abstract )
  133. Liang Chen et al.,
    Influence of CO Poisoning on Hydrogen Chemisorption onto a Pt6 Cluster,
    J. Phys. Chem. C 112 (2008) 13937–13942 ( abstract )
  134. D. Petrini and K. Larsson,
    Origin of the Reactivity on the Nonterminated (100), (110), and (111) Diamond Surfaces: An Electronic Structure DFT Study,
    J. Phys. Chem. C 112 (2008) 14367–14376 ( abstract )
  135. Zhenpeng Hu et al.,
    Detecting a Molecule-Surface Hybrid State by an Fe-Coated Tip with a Non-s-Like Orbital,
    J. Phys. Chem. C 112 (2008) 15603–15606 ( abstract )
  136. Hailu Zhang et al.,
    Formation, Location, and Photocatalytic Reactivity of Methoxy Species on Keggin 12-H3PW12O40: A Joint Solid-State NMR Spectroscopy and DFT Calculation Study,
    J. Phys. Chem. C 112 (2008) 15765–15770 ( abstract )
  137. Yong Pei, Jing Ma, and Xiao Cheng Zeng,
    Effects of Radical Site Location and Surface Doping on the Radical Chain-reaction on H-Si(100)-(2x1): A Density Functional Theory Study,
    J. Phys. Chem. C 112 (2008) 16078–16086 ( abstract )
  138. Chun-Li Hu, Jun-Qian Li, Yong Chen and Wen-Feng Wang,
    Electrophilic Reaction Mechanism for Alkyl Monolayer Formation Initiated at Isolated Dangling Bonds of the H-GaN (0001) Surface: A Periodic Density Functional Theory Study,
    J. Phys. Chem. C 112 (2008) 16932–16937 ( abstract )
  139. Hyun You Kim, Hyoung Gyu Kim, Da Hye Kim and Hyuck Mo Lee,
    Overstabilization of the Metastable Structure of Isolated Ag-Pd Bimetallic Clusters,
    J. Phys. Chem. C 112 (2008) 17138–17142 ( abstract )
  140. Xianwei Sha, M. Todd Knippenberg, Alan C. Cooper, Guido P. Pez and Hansong Cheng,
    Dynamics of Hydrogen Spillover on Carbon-Based Materials,
    J. Phys. Chem. C 112 (2008) 17465–17470 ( abstract )
  141. Xue-feng Sheng, Gao-feng Zhao and Li-li Zhi,
    Evolution of Small Zr Clusters and Dissociative Chemisorption of H2 on Zr Clusters,
    J. Phys. Chem. C 112 (2008) 17828–17834 ( abstract )
  142. Yong Chen, Jun-Qian Li and Chun-Li Hu,
    Prediction of Chemical Anisotropy on Sidewall of Boron Nitride Nanotubes: A New Application of Directional Curvature Theory,
    J. Phys. Chem. C 112 (2008) 18787–18792 ( abstract )
  143. W. Liu, D. Liu, W. T. Zheng and Q. Jiang,
    Size and Structural Dependence of Cohesive Energy in Cu,
    J. Phys. Chem. C 112 (2008) 18840–18845 ( abstract )
  144. Chang Q. Sun, Shao-Yun Fu and Y. G. Nie,
    Dominance of Broken Bonds and Unpaired Nonbonding π-Electrons in the Band Gap Expansion and Edge States Generation in Graphene Nanoribbons,
    J. Phys. Chem. C 112 (2008) 18927–18934 ( abstract )
  145. Yuanchang Li, Gang Zhou, Jia Li, Bin-Ling Gu and Wenhui Duan,
    Alkali-Metal-Doped B80 as High-Capacity Hydrogen Storage Media,
    J. Phys. Chem. C 112 (2008) 19268–19271 ( abstract )
  146. Sonali Barman, Prasenjit Sen and G. P. Das,
    Ti-Decorated Doped Silicon Fullerene: A Possible Hydrogen-Storage Material,
    J. Phys. Chem. C 112 (2008) 19963–19968 ( abstract )
  147. Jing-xiang Zhao and Yi-hong Ding,
    Theoretical Studies of the Interaction of an Open-Ended Boron Nitride Nanotube (BNNT) with Gas Molecules,
    J. Phys. Chem. C 112 (2008) 20206–20211 ( abstract )
  148. Xiao Han et al.,
    Crystal Structures of Saturn-Like C50Cl10 and Pineapple-Shaped C64Cl4: Geometric Implications of Double- and Triple-Pentagon-Fused Chlorofullerenes,
    Angewandte Chemie International Edition 47 (2008) 5340–5343 ( abstract )
  149. M. Viitala, O. Cramariuc, T.T. Rantala, V. Golovanov,
    Small hydrocarbon adsorbates on SnO2(1 1 0) surfaces: Density functional theory study,
    Surface Science 602 (2008) 3038–3042 ( abstract )
  150. Thomas Weber and J.A. Rob van Veen,
    A density functional theory study of the hydrodesulfurization reaction of dibenzothiophene to biphenyl on a single-layer NiMoS cluster,
    Catalysis Today 130 (2008) 170–177 ( abstract )
  151. Witold Piskorz, Filip Zasada, Pawel Stelmachowski, Andrzej Kotarba and Zbigniew Sojka,
    Decomposition of N2O over the surface of cobalt spinel: A DFT account of reactivity experiments,
    Catalysis Today 137 (2008) 418–422 ( abstract )
  152. Pawel Stelmachowski et al.,
    Experimental and DFT studies of N2O decomposition over bare and Co-doped magnesium oxide-insights into the role of active sites topology in dry and wet conditions,
    Catalysis Today 137 (2008) 423–428 ( abstract )
  153. A. Desikusumastuti, T. Staudt, H. Gronbeck and J. Libuda,
    Identifying surface species by vibrational spectroscopy: Bridging vs monodentate nitrates,
    Journal of Catalysis 255 (2008) 127–133 ( abstract )
  154. Sami Kamran, Kuiying Chen, Liang Chen and Linruo Zhao,
    Electronic origin of anomalously high shear modulus and intrinsic brittleness of fcc Ir,
    J. Phys.: Condens. Matter 20 (2008) 085221 ( abstract )
  155. Catherine Stampfl, Aloysius Soon, Simone Piccinin, Hongqing Shi and Hong Zhang,
    Bridging the temperature and pressure gaps: close-packed transition metal surfaces in an oxygen environment,
    J. Phys.: Condens. Matter 20 (2008) 184021 ( abstract )
  156. Jianguang Wang, Li Ma, Jijun Zhao and Guanghou Wang,
    Structural growth sequences and electronic properties of manganese-doped germanium clusters: MnGen (2-15),
    J. Phys.: Condens. Matter 20 (2008) 335223 ( abstract )
  157. Zi Li, Chong-Yu Wang, Xu Zhang, San-Huang Ke and Weitao Yang,
    Transport properties of an armchair carbon nanotube with a double vacancy under stretching,
    J. Phys.: Condens. Matter 20 (2008) 345225 ( abstract )
  158. Erie H Morales, Yunbin He, Mykola Vinnichenko, Bernard Delley and Ulrike Diebold,
    Surface structure of Sn-doped In2O3 (111) thin films by STM,
    New Journal of Physics 10 (2008) 125030 ( abstract )
  159. I. F. Dempsey Hyatt, Heather K. Anderson, Andrew T. Morehead Jr., and Andrew L. Sargent,
    Mechanism of Rhodium-Catalyzed Intramolecular Hydroacylation: A Computational Study,
    Organometallics 27 (2008) 135–147 ( abstract )
  160. Guanlun Guo, Fang Wang, Hui Sun, Dongju Zhang,
    Reactivity of silicon-doped carbon nanotubes toward small gaseous molecules in the atmosphere,
    International Journal of Quantum Chemistry 108 (2008) 203–209 ( abstract )
  161. Abraham F. Jalbout, Isaac Jimenez-Fabian, Aned de Leon,
    Interactions of metal-encapsulated fullerenes with solvents,
    International Journal of Quantum Chemistry 108 (2008) 1076–1082 ( abstract )
  162. Pubalee Sarmah, Ramesh C. Deka,
    Solvent effect on the reactivity of CIS-platinum (II) complexes: A density functional approach,
    International Journal of Quantum Chemistry 108 (2008) 1400–1409 ( abstract )
  163. Xiang-Lan Xu, Wen-Kai Chen, Zhan-Hong Chen, Jun-Qian Li, Yi Li,
    Interaction of CO and NO with the spinel CuCr2O4 (100) surface: A DFT study,
    International Journal of Quantum Chemistry 108 (2008) 1435–1443 ( abstract )
  164. Shujuan Yao et al.,
    On the electronic structures and spectroscopic properties of polyyne and its derivatives,
    International Journal of Quantum Chemistry 108 (2008) 1565–1571 ( abstract )
  165. Hitoshi Kusama, Hideo Orita and Hideki Sugihara,
    DFT investigation of the TiO2 band shift by nitrogen-containing heterocycle adsorption and implications on dye-sensitized solar cell performance,
    Solar Energy Materials and Solar Cells 928 (2008) 84–87 ( abstract )
  166. Crissy L. Rhodes et al.,
    Characterization of Monolayer Formation on Aluminum-Doped Zinc Oxide Thin Films,
    Langmuir 24 (2008) 433–440 ( abstract )
  167. Hitoshi Kusama, Hideo Orita, and Hideki Sugihara,
    TiO2 Band Shift by Nitrogen-Containing Heterocycles in Dye-Sensitized Solar Cells: a Periodic Density Functional Theory Study,
    Langmuir 24 (2008) 4411–4419 ( abstract )
  168. Florian von Wrochem et al.,
    Structure and Conductance of Aromatic and Aliphatic Dithioacetamide Monolayers on Au(111),
    Langmuir 24 (2008) 6910–6917 ( abstract )
  169. Run Long, Ying Dai, Lin Yu, Baibiao Huang and Shenghao Han,
    Atomic geometry and electronic structure of defects in Zn3N2,
    Thin Solid Films 516 (2008) 1297–1301 ( abstract )
  170. Tae Jin Park et al.,
    Driving voltage reduction and efficiency increase by narrow bandgap host materials in phosphorescent organic light-emitting diodes,
    Thin Solid Films 517 (2008) 896–900 ( abstract )
  171. Luis Gomez-Hortiguela, Furio Cora and Joaquin Perez-Pariente,
    Supramolecular assemblies of fluoro-aromatic organic molecules as structure directing agents of microporous materials: Different effects of fluorine,
    Microporous and Mesoporous Materials 109 (2008) 494–504 ( abstract )
  172. Lihua Kang, Weiqiao Deng, Tao Zhang, Zhongmin Liu, Ke-Li Han,
    Theoretical studies of IM-12 zeolite for acidic catalysts,
    Microporous and Mesoporous Materials 115 (2008) 261–266 ( abstract )
  173. David Leal, Betty Matsuhiro, Miriam Rossi and Francesco Caruso,
    FT-IR spectra of alginic acid block fractions in three species of brown seaweeds,
    Carbohydrate Research 343 (2008) 308–316 ( abstract )
  174. A.F. Jalbout, Ali Jameel Hameed, I. Jimenez-Fabian, Medhat Ibrahim and A. de Leon,
    Chalcanthrene-fullerene complexes: A theoretical study,
    Journal of Organometallic Chemistry 693 (2008) 216–220 ( abstract )
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    Synthesis, characterization and catalytic behaviour of ansa-zirconocene complexes containing tetraphenylcyclopentadienyl rings: X-ray crystal structures of [Zr{Me2Si(η5-C5Ph4)(η5-C5H3R)}Cl2] (R = H, But),
    Journal of Organometallic Chemistry 693 (2008) 601–610 ( abstract )
  176. Abraham F. Jalbout,
    Li@C60 complexes with amino acids: A theoretical analysis,
    Journal of Organometallic Chemistry 693 (2008) 1143–1149 ( abstract )
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    Molybdophosphonate Clusters as Building Blocks in the Oxomolybdate-Organodiphosphonate/Cobalt(II)-Organoimine System: Structural Influences of Secondary Metal Coordination Preferences and Diphosphonate Tether Lengths,
    Inorganic Chemistry 47 (2008) 832–854 ( abstract )
  178. Limei Zhang, Kimberly Johnson Nelson, K. V. Rajagopalan, and Graham N. George,
    Structure of the Molybdenum Site of Escherichia coli Trimethylamine N-Oxide Reductase,
    Inorganic Chemistry 47 (2008) 1074–1078 ( abstract )
  179. Youngmin You et al.,
    Highly Phosphorescent Iridium Complexes with Chromophoric 2-(2-Hydroxyphenyl)oxazole-Based Ancillary Ligands: Interligand Energy-Harvesting Phosphorescence,
    Inorganic Chemistry 47 (2008) 1476–1487 ( abstract )
  180. Christian J. Doonan et al.,
    MoV Electron Paramagnetic Resonance of Sulfite Oxidase Revisited: The Low-pH Chloride Signal,
    Inorganic Chemistry 47 (2008) 2033–2038 ( abstract )
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    Computational Study of the Factors Controlling Enantioselectivity in Ruthenium(II) Hydrogenation Catalysts,
    Inorganic Chemistry 47 (2008) 2674–2687 ( abstract )
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    Generation of Blue Light-Emitting Zinc Complexes by Band-Gap Control of the Oxazolylphenolate Ligand System: Syntheses, Characterizations, and Organic Light Emitting Device Applications of 4-Coordinated Bis(2-oxazolylphenolate) Zinc(II) Complexes,
    Inorganic Chemistry 47 (2008) 5666–5676 ( abstract )
  183. Jijun Zhao, Jingcheng Xu, and R. Bruce King,
    Hexanuclear Cobalt Carbonyl Carbide Clusters: The Interplay between Octahedral and Trigonal Prismatic Structures,
    Inorganic Chemistry 47 (2008) 9314–9320 ( abstract )
  184. Teodora Todorova and Bernard Delley,
    The Creutz-Taube Complex Revisited: DFT Study of the Infrared Frequencies,
    Inorganic Chemistry 47 (2008) 11269–11277 ( abstract )
  185. Rong Xu, Paul Winget, Timothy Clark,
    The Cyclooligomerisation of Acetylene at Metal Centres,
    European Journal of Inorganic Chemistry 18 (2008) 2874–2883 ( abstract )
  186. Yasuji Inada and Hideo Orita,
    Efficiency of Numerical Basis Sets for Predicting the Binding Energies of Hydrogen Bonded Complexes: Evidence of Small Basis Set Superposition Error Compared to Gaussian Basis Sets,
    Journal of Computational Chemistry 29 (2008) 225–232 ( abstract )
  187. R. C. Binning Jr., Daniel E. Bacelo,
    High-spin versus broken symmetry - Effect of DFT spin density representation on the geometries of three diiron (III) model compounds,
    Journal of Computational Chemistry 29 (2008) 716–723 ( abstract )
  188. J. J. Harrison, C. Y. Chan, A. Onopchenko, A. R. Pradhan and M. Petersen,
    Neutral zinc(II) O,O-di-alkyldithiophosphates - variable temperature 31P NMR and quantum chemical study of the ZDDP monomer-dimer equilibrium,
    Magnetic Resonance in Chemistry 46 (2008) 115–124 ( abstract )
  189. Nianliu Zhang, Jing Luo, Paul Blowers, and James Farrell,
    Understanding Trichloroethylene Chemisorption to Iron Surfaces Using Density Functional Theory,
    Environ. Sci. Technol. 42 (2008) 2015–2020 ( abstract )
  190. Kimberly E. Carter and James Farrell,
    Oxidative Destruction of Perfluorooctane Sulfonate Using Boron-Doped Diamond Film Electrodes,
    Environ. Sci. Technol. 42 (2008) 6111–6115 ( abstract )
  191. Xiao-Hong Fang et al.,
    The effect of the cyano-group substitution on the electronic properties of 8-hydroxyquinoline lithium studied with DFT,
    Journal of Molecular Structure: THEOCHEM 848 (2008) 82–86 ( abstract )
  192. Isaac Jimenez-Fabian, Aned de Leon and Abraham F. Jalbout,
    Interaction of alkaline-earth metals encapsulated in SWNT with simple polar molecules,
    Journal of Molecular Structure: THEOCHEM 849 (2008) 17–22 ( abstract )
  193. Q.L. Lu, J. He, b, J.G. Wan and G.H. Wang,
    Density-functional study of the structure and properties of Al13OH clusters,
    Journal of Molecular Structure: THEOCHEM 851 (2008) 249–253 ( abstract )
  194. Q.L. Lu, J.C. Jiang, J.G. Wan and G.H. Wang,
    Density-functional study of ring-like GanAsn (3≤n≤14) clusters,
    Journal of Molecular Structure: THEOCHEM 851 (2008) 271–276 ( abstract )
  195. Xiao-Juan Xu, Wei-Hua Zhu and He-Ming Xiao,
    Theoretical predictions on the structures and properties for polynitrohexaazaadamantanes (PNHAAs) as potential high energy density compounds (HEDCs),
    Journal of Molecular Structure: THEOCHEM 853 (2008) 1–6 ( abstract )
  196. Norma Flores-Holguin, A. Aguilar-Elguezabal, L.M. Rodriguez-Valdez and D. Glossman-Mitnik,
    Theoretical study of chemical reactivity of the main species in the α-pinene isomerization reaction,
    Journal of Molecular Structure: THEOCHEM 854 (2008) 81–88 ( abstract )
  197. Abraham F. Jalbout, A.K. Roy, Aned de Leon and Isaac Jimenez-Fabian,
    Metallo[Endo]fullerene.SWNT interactions: A theoretical study,
    Journal of Molecular Structure: THEOCHEM 858 (2008) 39–45 ( abstract )
  198. Xiang-Lan Xu, Wen-Kai Chen and Jun-qian Li,
    First-principles study of O2 adsorption and dissociation on the CuCr2O4 (100) surface,
    Journal of Molecular Structure: THEOCHEM 860 (2008) 18–23 ( abstract )
  199. Renqing Lu, Zuogang Cao and Guoping Shen,
    Comparative study on interaction between copper (II) and chitin/chitosan by density functional calculation,
    Journal of Molecular Structure: THEOCHEM 860 (2008) 80–85 ( abstract )
  200. Guoli Qiu et al.,
    Structure and electronic properties of Pdn clusters and their interactions with single S atom studied by density-functional theory,
    Journal of Molecular Structure: THEOCHEM 861 (2008) 131–136 ( abstract )
  201. Ikuyo Komura, Yasuyuki Ishikawa, Takayuki Tsukamoto, Takayuki Natsume and Noriyuki Kurita,
    Density-functional calculations of hydrated structures and electronic properties for G-C and A-T base pairs,
    Journal of Molecular Structure: THEOCHEM 862 (2008) 122–129 ( abstract )
  202. Lu Wang and Jijun Zhao,
    Lowest-energy structures and photoelectron spectra of InnPn (n = 1-12) clusters from density functional theory,
    Journal of Molecular Structure: THEOCHEM 862 (2008) 133–137 ( abstract )
  203. Yunguang Zhang, Yude Li and Ya Cao,
    A Relativistic DFT study of the structure and vibrational frequencies of the gaseous UF4,
    Journal of Molecular Structure: THEOCHEM 864 (2008) 85–88 ( abstract )
  204. Renqing Lu, Zuogang Cao, Shutao Wang,
    Density functional study on models of interaction between phosphorus species and HZSM-5,
    Journal of Molecular Structure: THEOCHEM 865 (2008) 1–7 ( abstract )
  205. San-bing Liu, Jun-qian Li, Yong-fan Zhang, Xiang-lan Xu, Zhan-hong Chen,
    Density functional theory study on electronic structure of N-doped In2O3,
    Journal of Molecular Structure: THEOCHEM 866 (2008) 75–78 ( abstract )
  206. Ruben E. Estrada-Salas and Ariel A. Valladares,
    DFT calculations of the structure and electronic properties of late 3d transition metal atoms endohedrally doping C60,
    Journal of Molecular Structure: THEOCHEM 869 (2008) 1–5 ( abstract )
  207. Liyan Zhu, Jinlan Wang and Mingli Yang,
    Density functional theory study of cationic group VI transition metal.benzene clusters,
    Journal of Molecular Structure: THEOCHEM 869 (2008) 37–40 ( abstract )
  208. Ajanta Deka and Ramesh C. Deka,
    Structural and electronic properties of stable Aun (n = 2-13) clusters: A density functional study,
    Journal of Molecular Structure: THEOCHEM 870 (2008) 83–93 ( abstract )
  209. Eti Baruch, Anatoly M. Belostotskii and Yitzhak Mastai,
    Relationship between the antifreeze activities and the chemical structures of polyols,
    Journal of Molecular Structure 874 (2008) 170–177 ( abstract )
  210. J. Hernandez-Paredes, D. Glossman-Mitnik, H.E. Esparza-Ponce, M.E. Alvarez-Ramos and A. Duarte-Moller,
    Band structure, optical properties and infrared spectrum of glycine-sodium nitrate crystal,
    Journal of Molecular Structure 875 (2008) 295–301 ( abstract )
  211. A. Pawlukojc et al.,
    DFT calculations of 2,6-dimethylpyrazine (26DMP) and its complex with chloranilic acid (CLA): Comparison to INS, IR and Raman vibration spectra,
    Journal of Molecular Structure 892 (2008) 261–267 ( abstract )
  212. Cathrin Welker et al.,
    Theoretical feasibility of CO-activation and Fischer-Tropsch chain growth on mono- and diatomic Ru complexes,
    Journal of Molecular Catalysis A 288 (2008) 75–82 ( abstract )
  213. Francesco Caruso et al.,
    Chemical Behavior and in Vitro Activity of Mixed Phosphine Gold(I) Compounds on Melanoma Cell Lines,
    Journal of Medicinal Chemistry 51 (2008) 1584–1591 ( abstract )
  214. Gary S. Groenewold et al.,
    Infrared Spectroscopy of Dioxouranium(V) Complexes with Solvent Molecules: Effect of Reduction,
    ChemPhysChem 9 (2008) 1278–1285 ( abstract )
  215. Armando Cruz-Torres, Ascencion Romero-Martinez, Annia Galano,
    Computational Study on the Antifreeze Glycoproteins as Inhibitors of Clathrate-Hydrate Formation,
    ChemPhysChem 9 (2008) 1630–1635 ( abstract )
  216. Jian-Gang Yao, Xian-Wei Wang and Yuan-Xu Wang,
    A theoretical study on structural and electronic properties of Zr-doped B clusters: ZrBn (n = 1-12),
    Chemical Physics 351 (2008) 1–6 ( abstract )
  217. Wen-Jie Zhao and Yuan-Xu Wang,
    Geometries, stabilities, and electronic properties of FeGen (n = 9-16) clusters: Density-functional theory investigations,
    Chemical Physics 352 (2008) 291–296 ( abstract )
  218. Li Ma, Jianguang Wang, Jijun Zhao and Guanghou Wang,
    Anisotropy in stability and Young's modulus of hydrogenated silicon nanowires,
    Chemical Physics Letters 452 (2008) 183–187 ( abstract )
  219. Fei Song et al.,
    The adsorption with chiral structure of fluorene-1-carboxylic acid molecules on Cu(1 1 0) surface,
    Chemical Physics Letters 452 (2008) 275–280 ( abstract )
  220. H. Ariga et al.,
    Lattice-work structure of a TiO2(001) surface studied by STM, core-level spectroscopies and DFT calculations,
    Chemical Physics Letters 454 (2008) 350–354 ( abstract )
  221. Chuan-Lu Yang et al.,
    Dominant role of the interstitial 4d transition-metal in TM@Zt12Z (TM=Y-Cd, Z=0,±1) icosahedral cages,
    Chemical Physics Letters 457 (2008) 49–53 ( abstract )
  222. Aned de Leon,
    Quantification of the adsorption properties of simple polar dimers on nanotubes,
    Chemical Physics Letters 457 (2008) 174–178 ( abstract )
  223. Aned de Leon and Abraham F. Jalbout,
    A 'Scorpion' like SWNT/carbon sheet molecular trap,
    Chemical Physics Letters 457 (2008) 179–184 ( abstract )
  224. Aned de Leon, Abraham F. Jalbout and Vladimir A. Basiuk,
    SWNT-amino acid interactions: A theoretical study,
    Chemical Physics Letters 457 (2008) 185–190 ( abstract )
  225. Z.M. Ao, J. Yang, S. Li and Q. Jiang,
    Enhancement of CO detection in Al doped graphene,
    Chemical Physics Letters 461 (2008) 276–279 ( abstract )
  226. Xiaoqiu Wang, Baolin Wang, Jijun Zhao and Guanghou Wang,
    Structural transitions and electronic properties of the ultrathin SiC nanotubes under uniaxial compression,
    Chemical Physics Letters 461 (2008) 280–284 ( abstract )
  227. Xuan Chen et al.,
    The geometric and magnetic properties of the endohedral plumbaspherene M@Pb12 clusters (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni),
    Chemical Physics Letters 462 (2008) 275–279 ( abstract )
  228. Damian G. Allis, J. Axel Zeitler, Philip F. Taday and Timothy M. Korter,
    Theoretical analysis of the solid-state terahertz spectrum of the high explosive RDX,
    Chemical Physics Letters 463 (2008) 84–89 ( abstract )
  229. Damian G. Allis, Patrick M. Hakey and Timothy M. Korter,
    The solid-state terahertz spectrum of MDMA (Ecstasy) - A unique test for molecular modeling assignments,
    Chemical Physics Letters 463 (2008) 353–356 ( abstract )
  230. Bin Wen and Roderick Melnik,
    Relative stability of nanosized wurtzite and graphitic ZnO from density functional theory,
    Chemical Physics Letters 466 (2008) 84–87 ( abstract )
  231. San Hua Lim and Jianyi Lin,
    Ab initio study of the hydrogen chemisorption of single-walled aluminum nitride nanotubes,
    Chemical Physics Letters 466 (2008) 197–204 ( abstract )
  232. Bee Ting Low, Youchang Xiao, Tai Shung Chung, and Ye Liu,
    Simultaneous Occurrence of Chemical Grafting, Cross-Linking, and Etching on the Surface of Polyimide Membranes and Their Impact on H2/CO2 Separation,
    Macromolecules 41 (2008) 1297–1309 ( abstract )
  233. M. V. Ryzhkov, A. L. Ivanovskii and B. Delley,
    Geometry, electronic structure and energy barriers of all possible isomers of Fe2C3,
    Theoretical Chemistry Accounts 119 (2008) 313–318 ( abstract )
  234. Aned de Leon and Abraham F. Jalbout,
    Metal induced molecular nano-extraction,
    Theoretical Chemistry Accounts 121 (2008) 247–255 ( abstract )
  235. Lihua Kang, Weiqiao Deng, Keli Han Tao Zhang and Zhongmin Liu,
    A DFT study of adsorption hydrogen on the Li-FAU zeolite,
    International Journal of Hydrogen Energy 33 (2008) 105–110 ( abstract )
  236. C. Wang, B. Zheng, W.T. Zheng and Q. Jiang,
    Electronic properties of dehydrogenated nanodiamonds: A first-principles study,
    Diamond and Related Materials 17 (2008) 204–208 ( abstract )
  237. Man-Fai Ng et al.,
    Towards tuning of surface properties by atomic and molecular adsorption on boron-terminated cubic boron nitride (111) surface: A first-principles study,
    Diamond and Related Materials 17 (2008) 2048–2053 ( abstract )
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    Vibrational spectroscopy of anionic nitrate complexes of UO222+ and Eu3+ isolated in the gas phase,
    Phys. Chem. Chem. Phys. 10 (2008) 1192–1202 ( abstract )
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    Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters,
    Phys. Chem. Chem. Phys. 10 (2008) 1944–1959 ( abstract )
  240. Annia Galano, Geonel Rodriguez-Gattorno and Enelio Torres-Garcia,
    A combined theoretical.experimental study on the acidity of WOx-ZrO2 systems,
    Phys. Chem. Chem. Phys. 10 (2008) 4181–4188 ( abstract )
  241. Philippe F. Weck, Eunja Kim, Stephen H. Lepp, Naduvalath Balakrishnan and H. R. Sadeghpour,
    Dimer-induced stabilization of H adsorbate cluster on BN(0001) surface,
    Phys. Chem. Chem. Phys. 10 (2008) 5184–5187 ( abstract )
  242. Dominik Schaniel, Theo Woike, Bernard Delley, Colette Boskovic and Hans-Ueli Gudel,
    Photogeneration of metastable side-on N2 linkage isomers in [Ru(NH3)5N2]Cl2, [Ru(NH3)5N2]Br2 and [Os(NH3)5N2]Cl2,
    Phys. Chem. Chem. Phys. 10 (2008) 5531–5538 ( abstract )
  243. Chenggang Zhou et al.,
    Hydrogen dissociative chemisorption and desorption on saturated subnano palladium clusters (Pdn, n = 2-9),
    Phys. Chem. Chem. Phys. 10 (2008) 5445–5451 ( abstract )
  244. Miguel J. Mora-Fonz, C. Richard A. Catlow and Dewi W. Lewis,
    H-Bond interactions between silicates and water during zeolite pre-nucleation,
    Phys. Chem. Chem. Phys. 10 (2008) 6571–6578 ( abstract )
  245. Weihua Zhu, Xiaowen Zhang, Wei Zhu and Heming Xiao,
    Density functional theory studies of hydrostatic compression of crystalline ammonium perchlorate,
    Phys. Chem. Chem. Phys. 10 (2008) 7318–7323 ( abstract )
  246. Slawomir Oszwaldowski and Katarzyna Zawistowska,
    Copper chelates with 2-pyridylazo ligands as test probes for characterization of micellar effects,
    Colloids and Surfaces A 315 (2008) 259–267 ( abstract )
  247. Q.B. Wen et al.,
    Theoretical investigation on different effects of nitrogen and boron substitutional impurities on the structures and field emission properties for carbon nanotubes,
    Physica E 40 (2008) 890–893 ( abstract )
  248. K. L. Yao, Y. Min, Z. L. Liu,
    First-principles studies: Thiolated Au2Cr and Au6Cr clusters,
    Physica E 40 (2008) 3193–3198 ( abstract )
  249. Chaoyang Zhang,
    Investigation of the Correlations Between Nitro Group Charges and Some Properties of Nitro Organic Compounds,
    Propellants, Explosives, Pyrotechnics 33 (2008) 139–145 ( abstract )
  250. Jesse V. Gavette, Andrew L. Sargent, and William E. Allen,
    Hydrogen Bonding vs Steric Gearing in a Hexasubstituted Benzene,
    Journal of Organic Chemistry 73 (2008) 3582–3584 ( abstract )
  251. S.S. Yu, W.T. Zheng, Q.B. Wen and Q. Jiang,
    First principle calculations of the electronic properties of nitrogen-doped carbon nanoribbons with zigzag edges,
    Carbon 46 (2008) 537–543 ( abstract )
  252. Xie Zun, Ma Qing-Min, Liu Ying and Li You-Cheng,
    Stability and Growth Modes of Ni-C Clusters: A Study based on All-Electron Density Function Theory,
    Chinese Physics Letters 25 (2008) 1270–1273 ( abstract )
  253. Chu He-Ying et al.,
    First-principles study of structures and electronic properties of cadmium sulfide clusters,
    Chinese Physics B 17 (2008) 2478–2483 ( abstract )
  254. Xiao-Juan Xu, Wei-Hua Zhu, He-Ming Xiao,
    Molecular Packing Prediction and Periodic Calculations on Three Polynitroadamantanes as Potential High Energy Density Compounds,
    Chinese Journal of Chemistry 26 (2008) 602–606 ( abstract )
  255. Hai-Xia Ma, Ji-Rong Song, Feng-Qi Zhao, Hong-Xu Gao, Rong-Zu Hu,
    Crystal Structure, Safety Performance and Density-Functional Theoretical Investigation of 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105),
    Chinese Journal of Chemistry 26 (2008) 1997–2002 ( abstract )
  256. Chean Chen et al.,
    Structural Properties of (CeO2)n (n = 1-5) Nanoparticle: Molecular Mechanics and First Principle Studies,
    Chinese Journal of Catalysis 29 (2008) 1117–1121 ( abstract )
  257. Wen-Kai Chen et al.,
    The role of surface oxygen vacancy in N2O decomposition on Cu2O(111) surface: A DFT study,
    Journal of Theoretical and Computational Chemistry 7 (2008) 263–276 ( abstract )
  258. Zexing Cao and Yirong Mo,
    Computational characterization of the elusive C-cluster of carbon monoxide dehydrogenase,
    Journal of Theoretical and Computational Chemistry 7 (2008) 473–484 ( abstract )
  259. Xia Wang, Wen-Kai Chen and Chun-Hai Lu,
    A periodic density functional theory study of the dehydrogenation of methanol over CuCl(1 1 1) surface,
    Applied Surface Science 254 (2008) 4421–4431 ( abstract )
  260. Yun-xiang Pan, Chang-jun Liu and Peng Shi,
    The cleavage of the methane CH bond over PdO/H-BEA: A density functional theory study,
    Applied Surface Science 254 (2008) 5587–5593 ( abstract )
  261. Ruiqiu Liu, Wei Shen, Jinsheng Zhang, Ming Li,
    Adsorption and dissociation of ammonia on Au(1 1 1) surface: A density functional theory study,
    Applied Surface Science 254 (2008) 5706–5710 ( abstract )
  262. Run Long, Ying Dai, Lin Yu, Hao Jin and Baibiao Huang,
    Study of vacancy on diamond (1 0 0) (2x1) surface from first-principles,
    Applied Surface Science 254 (2008) 6478–6482 ( abstract )
  263. Chun-Li Hu, Yong Chen, Jun-Qian Li and Yong-Fan Zhang,
    First-principles calculations of ethanethiol adsorption and decomposition on GaN (0 0 0 1) surface,
    Applied Surface Science 254 (2008) 6514–6520 ( abstract )
  264. Hema Malani et al.,
    Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH2NH)-Ti-Cl2,
    Applied Surface Science 254 (2008) 7608–7611 ( abstract )
  265. Hong Zhang, Aloysius Soon, Bernard Delley and Catherine Stampfl,
    Aluminium adsorption on Ir(1 1 1) at a quarter monolayer coverage: A first-principles study,
    Applied Surface Science 254 (2008) 7655–7658 ( abstract )
  266. Bao-Zhen Sun, Wen-Kai Chen, Jin-De Zheng, Chun-Hai Lu,
    Roles of oxygen vacancy in the adsorption properties of CO and NO on Cu2O(111) surface: Results of a first-principles study,
    Applied Surface Science 255 (2008) 3141–3148 ( abstract )
  267. Xiao-Jun Wang, Ming-Hui Ge, Zhen-Yong Man and Jing-Tai Zhao,
    Novel optical properties of n-alkylammonium dihydrogen phosphates under ultraviolet excitation and first principle study,
    Journal of Alloys and Compounds 453 (2008) 316–319 ( abstract )
  268. Zhigang Zhu et al.,
    Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO,
    Japanese Journal of Applied Physics 47 (2008) 2999–3006 ( abstract )
  269. Isaac Jimenez-Fabian and Abraham F. Jalbout,
    Fullerene as an Electron Buffer: Charge Transfer and Solvent Interactions,
    Journal of Computational and Theoretical Nanoscience 5 (2008) 512–516 ( abstract )
  270. Flavio F. Contreras-Torres, Abraham F. Jalbout, Oscar F. Amelines, and Vladimir A. Basiuk,
    Theoretical Modeling of Fullerene-Porphyrine Interactions: Computational Implications,
    Journal of Computational and Theoretical Nanoscience 5 (2008) 1367–1371 ( abstract )
  271. Vladimir A. Basiuk,
    Interaction of Porphine with Closed-End Zigzag (6,0) Single-Walled Carbon Nanotube: The Effect of Parameters in DMol3 DFT Calculations,
    Journal of Computational and Theoretical Nanoscience 5 (2008) 2114–2118 ( abstract )
  272. Angela Angusti et al.,
    Design, Synthesis and Anti Flaviviridae Activity of N6-, 5′,3′-O- and 5′,2′-O-Substituted Adenine Nucleoside Analogs,
    Chemical and Pharmaceutical Bulletin 56 (2008) 423–432 ( abstract )
  273. German L. Perlovich, Tatyana V. Volkova, Alex N. Manin, Annette Bauer-Brandl,
    Extent and mechanism of solvation and partitioning of isomers of substituted benzoic acids: A thermodynamic study in the solid state and in solution,
    Journal of Pharmaceutical Sciences 97 (2008) 3883–3896 ( abstract )
  274. Frederick G. Vogt et al.,
    Enantiotropically-related polymorphs of {4-(4-chloro-3-fluorophenyl)-2-[4-(methyloxy)phenyl]-1,3-thiazol-5-yl} acetic acid: Crystal structures and multinuclear solid-state NMR,
    Journal of Pharmaceutical Sciences 97 (2008) 4756–4782 ( abstract )
  275. Hikari Suzuki, Rie Togashi, Hisashi Murakami, Yoshinao Kumagai and Akinori Koukitu,
    Ab initio calculation for the decomposition process of GaN (0 0 0 1) and (0 0 0 -1) surfaces,
    Journal of Crystal Growth 310 (2008) 1632–1636 ( abstract )
  276. endhil K. Poornachary, Pui Shan Chow and Reginald B.H. Tan,
    Effect of solution speciation of impurities on α-glycine crystal habit: A molecular modeling study,
    Journal of Crystal Growth 310 (2008) 3034–3041 ( abstract )
  277. Mei Chi et al.,
    Geometric and electronic structures of new endohedral fullerenes: Eu@C72,
    Journal of Molecular Modeling 14 (2008) 465–470 ( abstract )
  278. Hualei Zhang and Dongxu Tian,
    Structural evolution of Agnv(v=±1,0;n=3-14) clusters using genetic algorithm and density functional theory method,
    Computational Materials Science 42 (2008) 462–469 ( abstract )
  279. Dan Wang et al.,
    Selective adsorption of cations on single-walled carbon nanotubes: A density functional theory study,
    Computational Materials Science 43 (2008) 886–891 ( abstract )
  280. G. Shao,
    Melting of metallic and intermetallic solids: An energetic view from DFT calculated potential wells,
    Computational Materials Science 43 (2008) 1141–1146 ( abstract )
  281. Nguyen Anh Tuan, Shin-ichi Katayama and Dam Hieu Chi,
    The role of ligands in controlling the electronic structure and magnetic properties of Mn4 single-molecule magnets,
    Computational Materials Science 44 (2008) 111–116 ( abstract )
  282. Flavio F. Contreras-Torres, Oscar Amelines-Sarria, Abraham F. Jalbout, Elena V. Basiuk and Vladimir A. Basiuk,
    Interactions between cation-encapsulated single-walled carbon nanotubes M+@SWNT (M+ = H, Li, Na) and nucleophiles,
    Computational Materials Science 44 (2008) 240–246 ( abstract )
  283. Aned de Leon, Abraham F. Jalbout and Vladimir A. Basiuk,
    Zigzag SWNT-amino acid interactions: Theoretical insights,
    Computational Materials Science 44 (2008) 310–315 ( abstract )
  284. Jinhee Kwon, Min Dai, Mathew D. Halls, and Yves J. Chabal,
    Detection of a Formate Surface Intermediate in the Atomic Layer Deposition of High-κ Dielectrics Using Ozone,
    Chem. Mater. 20 (2008) 3248–3250 ( abstract )
  285. Maths Karlsson et al.,
    Structure of Proton-Conducting Alkali Thio-Hydroxogermanates,
    Chem. Mater. 20 (2008) 6014–6021 ( abstract )
  286. C.Q. Qu et al.,
    First-principles density-functional calculations on the field emission properties of BN nanocones,
    Solid State Communications 146 (2008) 399–402 ( abstract )
  287. Bao-Ru Wang, Jing Wang, Qing-Ming Ma, Ying Liu,
    Structures and magnetic ordering of MnnFe (n = 1-12) clusters,
    Solid State Communications 147 (2008) 53–56 ( abstract )
  288. Yanting Yang, Yanming Yang, Fugen Wu and Zhigang Wei,
    First-principles electronic structure of copper phthalocyanine (CuPc),
    Solid State Communications 148 (2008) 559–562 ( abstract )
  289. M. Salazar-Villanueva, P. H. Hernandez Tejeda, J. F. Rivas-Silva, J. A. Ascencio,
    Stability and Physicochemical Principles for Icosahedral Ti12X (X = Li to Xe) Clusters: A DFT Study,
    Journal of Nanoscience and Nanotechnology 8 (2008) 2475–2478 ( abstract )
  290. Song Yu, Chongyu Wang and Tao Yu,
    The first-principles study on the doping effect of Re in Ni3Al,
    Progress in Natural Science 18 (2008) 861–866 ( abstract )
  291. J. M. Jia, G. B. Chen, D. N. Shi and B. L. Wang,
    Structural and electronic properties of Bin (n=2-14) clusters from density-functional calculations,
    The European Physical Journal D 47 (2008) 359–365 ( abstract )
  292. Qiugui Bai, Bin Song, Jinyu Hou and Pimo He,
    First principles study of structural and electronic properties of AlnN (n=1-19) clusters,
    Physics Letters A 372 (2008) 4545–4552 ( abstract )
  293. Huaizhong Xing et al.,
    Structural, electronic and vibrational properties of PbnSn clusters using density-functional theory,
    Physics Letters A 372 (2008) 4694–4697 ( abstract )
  294. H. Li, X.Q. Zhang, K.M. Liew and X.F. Liu,
    Structures of water molecular nanotube induced by axial tensile strains,
    Physics Letters A 372 (2008) 6288–6293 ( abstract )
  295. Wei Fa and Aping Yang,
    Detecting the lowest-energy structures of CAu16q (q=-1,0),
    Physics Letters A 372 (2008) 6392–6395 ( abstract )
  296. Yi-Hang Wen, Xia Feng, Yun-Long Feng, You-Zhao Lan and Yuan-Gen Yao,
    Unusual 2D assembly of the paddle wheel Cd2(COO)4 units in a luminescent complex,
    Inorganic Chemistry Communications 11 (2008) 659–661 ( abstract )
  297. Daejin Kim et al.,
    A density functional theory study on the interaction of hydrogen molecules with aromatic linkers in metal-organic frameworks,
    Journal of Physics and Chemistry of Solids 69 (2008) 1428–1431 ( abstract )
  298. Chaoyang Zhang,
    Quantitative approach to evaluate the intramolecular interaction of the appointed and unlinked groups or nonhydrogen atoms within organic compounds,
    Journal of Physical Organic Chemistry 21 (2008) 426–432 ( abstract )
  299. Fuyi Chen and Roy L. Johnston,
    Charge transfer driven surface segregation of gold atoms in 13-atom Au-Ag nanoalloys and its relevance to their structural, optical and electronic properties,
    Acta Materialia 56 (2008) 2374–2380 ( abstract )
  300. Jing-Xiang Zhao and Yi-Hong Ding,
    Theoretical study of the interactions of carbon monoxide with Rh-decorated (8,0) single-walled carbon nanotubes,
    Materials Chemistry and Physics 110 (2008) 411–416 ( abstract )
  301. Renqing Lu, Zuogang Cao and Xinhai Liu,
    Catalytic activity of phosphorus and steam modified HZSM-5 and the theoretical selection of phosphorus grafting model,
    Journal of Natural Gas Chemistry 17 (2008) 142–148 ( abstract )
  302. Bernard Delley,
    DFT study of crystalline nitrosyl compounds,
    Zeitschrift fur Kristallographie 223 (2008) 329–333 ( abstract )
  303. S. Kuchinsky and M. Mlejnek,
    Comment on "Modification of vacuum-ultraviolet absorption of SiOH groups in SiO2 glass with temperature, F2 laser irradiation, and H-D isotope exchange" by K. Kajihara et al. [J. Non-Cryst. Solids 2307 (2006)],
    Journal of Non-Crystalline Solids 354 (2008) 3507–3509 ( abstract )
  304. Yun-Jiang Wang and Chong-Yu Wang,
    The alloying mechanisms of Re, Ru in the quaternary Ni-based superalloys γ/γ' interface: A first principles calculation,
    Materials Science and Engineering: A 490 (2008) 242–249 ( abstract )
  305. H. H. Farrell,
    Surface bonding effects in compound semiconductor nanoparticles: II,
    Journal of Vacuum Science & Technology B 26 (2008) 1534–1541 ( abstract )
  306. Chieh-Ming Hsieh, Shiang-Tai Lin,
    Determination of cubic equation of state parameters for pure fluids from first principle solvation calculations,
    AIChE Journal 54 (2008) 2174–2181 ( abstract )
  307. K. H. He et al.,
    First principles study of the electronic structure and ferromagnetism of the V-doped BN(5,5) nanotube,
    Modern Physics Letters B 22 (2008) 1749–1756 ( abstract )
  308. Niranjan Govind, Jan Andzelm, and Amitesh Maiti,
    Dissociation Chemistry of Gas Molecules on Carbon Nanotubes-Applications to Chemical Sensing,
    IEEE Sensors Journal 8 (2008) 837–841 ( abstract )
  309. S. S. Yu, W. Tao Zheng, Q. Yiang,
    Oxidation of Graphene Nanoribbon by Molecular Oxygen,
    IEEE Transactions on Nanotechnology 7 (2008) 628–635 ( abstract )
  310. Ali Hashem Essa, Zeki A. Nasir Al-Shamkhani, Abraham F. Jalbout, and Ali Jameel Hameed,
    Synthesis and Characterization of 2,3,5,6-Tetraphenylpyrazine-N, N-Dioxide: New Nitrone Dimer Species,
    Heterocycles 75 (2008) 2235–2242 ( abstract )
  311. Sora Park, Jeung Sun Ahn, Ayumu Sugiyama and Dam Hieu Chi,
    Theoretical Study of the Effect of a Solvent on the Adsorption of Pt Atom on a Graphene Surface,
    Journal of the Korean Physical Society 53 (2008) 1642–16452 ( abstract )
  312. L. M. A. Perdigao et al.,
    Functionalized Supramolecular Nanoporous Arrays for Surface Templating,
    Chemistry - A European Journal 14 (2008) 7600–7607 ( abstract )
  313. X. Wu et al.,
    A Multilateral Mechanistic Study into Asymmetric Transfer Hydrogenation in Water,
    Chemistry - A European Journal 14 (2008) 7699–7715 ( abstract )
  314. Toshiaki Taniike, Minoru Terano,
    Reductive Formation of Isospecific Ti Dinuclear Species on a MgCl2 (110) Surface in Heterogeneous Ziegler-Natta Catalysts,
    Macromolecular Rapid Communications 29 (2008) 1472–1476 ( abstract )
  315. Timothy G. Cooper, Katarzyna E. Hejczyk, William Jones and Graeme M. Day,
    Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine,
    Journal of Chemical Theory and Computation 4 (2008) 1795–1805 ( abstract )
  316. Ian Dance,
    The chemical mechanism of nitrogenase: calculated details of the intramolecular mechanism for hydrogenation of η2-N2 on FeMo-co to NH3,
    Dalton Transactions (2008) 5977–5991 ( abstract )
  317. Sharon A. Rivera, Damian G. Allis and Bruce S. Hudson,
    Importance of Vibrational Zero-Point Energy Contribution to the Relative Polymorph Energies of Hydrogen-Bonded Species,
    Crystal Growth and Design 8 (2008) 3905–3907 ( abstract )
  318. Limei Zhang, Ingrid J. Pickering, Dennis R. Winge, Graham N. George,
    X-Ray Absorption Spectroscopy of Cuprous-Thiolate Clusters in Saccharomyces cerevisiae Metallothionein,
    Chemistry and Biodiversity 5 (2008) 2042–2049 ( abstract )
  319. Ting Zhang, Qing Chen, and Lian-Mao Peng,
    Hydrothermal Reaction Mechanism and Pathway for the Formation of K2Ti6O13 Nanowires,
    Advanced Functional Materials 18 (2008) 3018–3025 ( abstract )
  320. Y. Li, R.A. van Santen and Th. Weber,
    High-temperature FeSFeS2 solid-state transitions: Reactions of solid mackinawite with gaseous H2S,
    Journal of Solid State Chemistry 181 (2008) 3151–3162 ( abstract )
  321. O. Siri, A. Tabard, P. Pullumbi, R. Guilard,
    Cobalt complex based on cyclam for reversible binding of nitric oxide,
    Molecular Simulation 34 (2008) 909–921 ( abstract )
  322. Ian Dance,
    A pragmatic method for location of transition states and calculation of reaction paths,
    Molecular Simulation 34 (2008) 923–929 ( abstract )
  323. George Fitzgerald,
    On the use of fractional charges for computing Fukui functions,
    Molecular Simulation 34 (2008) 931–936 ( abstract )
  324. Istvan Halasz, Agnes Derecskei-Kovacs,
    Simulation of silicate structures in their aqueous solutions,
    Molecular Simulation 34 (2008) 937–942 ( abstract )
  325. Stanislav R. Stoyanov, Sergey Gusarov, Andriy Kovalenko,
    Modelling of bitumen fragment adsorption on Cu+ and Ag+ exchanged zeolite nanoparticles,
    Molecular Simulation 34 (2008) 943–951 ( abstract )
  326. Stanislav R. Stoyanov, Sergey Gusarov, Andriy Kovalenko,
    Multiscale modelling of asphaltene disaggregation,
    Molecular Simulation 34 (2008) 953–960 ( abstract )
  327. Jingcheng Xu, Jijun Zhao, Lizhong Sun,
    Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation,
    Molecular Simulation 34 (2008) 961–965 ( abstract )
  328. Bin Liu, Mark T. Lusk, James F. Ely, Adri C. T. van Duin, William A. Goddard III,
    Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111),
    Molecular Simulation 34 (2008) 967–972 ( abstract )
  329. Ajeet Singh, Bishwajit Ganguly,
    DFT study of urea interaction with potassium chloride surfaces,
    Molecular Simulation 34 (2008) 973–979 ( abstract )
  330. E. Vaganova, N. Berestetsky, S. Yitzchaik, A. Goldberg,
    Modelling of poly(4-vinyl pyridine) and poly(4-vinyl pyridine)/pyridine composites: structural and optical properties,
    Molecular Simulation 34 (2008) 981–987 ( abstract )
  331. L.M. Mejia Mendoza, R. M. Valladares, Ariel A. Valladares,
    Simulating the structure of amorphous Si0.5C0.5 using Lin-Harris molecular dynamics,
    Molecular Simulation 34 (2008) 989–995 ( abstract )
  332. M. Jordaan, H. C. M. Vosloo,
    A DFT computational study of phosphine ligand dissociation versus hemilability in a Grubbs-type precatalyst containing a bidentate ligand during alkene metathesis,
    Molecular Simulation 34 (2008) 997–1012 ( abstract )
  333. T. Todorova, B. Delley,
    Wetting of paracetamol surfaces studied by DMol3-COSMO calculations,
    Molecular Simulation 34 (2008) 1013–1017 ( abstract )
  334. Daniel Henwood, J. David Carey,
    Molecular physisorption on graphene and carbon nanotubes: a comparative ab initio study,
    Molecular Simulation 34 (2008) 1019–1023 ( abstract )
  335. Amity Andersen, Niranjan Govind, Lalitha Subramanian,
    Theoretical study of the mechanism behind the para-selective nitration of toluene in zeolite H-Beta,
    Molecular Simulation 34 (2008) 1025–1039 ( abstract )
  336. Marta Kinga Bruska, Jacek Piechota,
    Density functional study of sulphur hexafluoride (SF6) and its hydrogen derivatives,
    Molecular Simulation 34 (2008) 1041–1050 ( abstract )
  337. Guofeng Wang, Nitia Ramesh, Andrew Hsu, Deryn Chu, Rongrong Chen,
    Density functional theory study of the adsorption of oxygen molecule on iron phthalocyanine and cobalt phthalocyanine,
    Molecular Simulation 34 (2008) 1051–1056 ( abstract )
  338. N. B. Idupulapati, D. S. Mainardi,
    A DMol3 study of the methanol addition-elimination oxidation mechanism by methanol dehydrogenase enzyme,
    Molecular Simulation 34 (2008) 1057–1064 ( abstract )
  339. Juan J. Mateo, Donald A. Tryk, Carlos R. Cabrera, Yasuyuki Ishikawa,
    Underpotential deposition of hydrogen on Pt(111): a combined direct molecular dynamics/density functional theory study,
    Molecular Simulation 34 (2008) 1065–1072 ( abstract )
  340. Sharif F. Zaman, Kevin J. Smith,
    A study of synthesis gas conversion to methane and methanol over a Mo6P3 cluster using density functional theory,
    Molecular Simulation 34 (2008) 1073–1084 ( abstract )
  341. S. S. Yu, Q. B. Wen, W. T. Zheng, Q. Jiang,
    Electronic properties of graphene nanoribbons with armchair-shaped edges,
    Molecular Simulation 34 (2008) 1085–1090 ( abstract )
  342. Abhijit Chatterjee, Maya Chatterjee,
    Computational designing of gradient type catalytic membrane: application to the conversion of methanol to ethylene,
    Molecular Simulation 34 (2008) 1091–1097 ( abstract )
  343. P. Mondal, K. K. Hazarika, A. Deka, R. C. Deka,
    Density functional studies on Lewis acidity of alkaline earth metal exchanged faujasite zeolite,
    Molecular Simulation 34 (2008) 1121–1128 ( abstract )
  344. Bela Derecskei, Agnes Derecskei-Kovacs,
    Molecular modelling simulations to predict density and solubility parameters of ionic liquids,
    Molecular Simulation 34 (2008) 1167–1175 ( abstract )
  345. Miriam Rossi, Francesco Caruso, Cristian Opazo and Justin Salciccioli,
    Crystal and Molecular Structure of Piceatannol; Scavenging Features of Resveratrol and Piceatannol on Hydroxyl and Peroxyl Radicals and Docking with Transthyretin,
    Journal of Agricultural and Food Chemistry 56 (2008) 10557–10566 ( abstract )
  346. Jin-Seok Bae, Young-A Son and Sung-Hoon Kim,
    Solvatochromism of indonaphthol dye,
    Fibers and Polymers 9 (2008) 659–660 ( abstract )
  347. ChengGang Zhou et al.,
    A mechanistic study of CO removal on a small H-saturated platinum cluster,
    Science in China Series B: Chemistry 51 (2008) 1187–1196 ( abstract )
  348. Ho-Jin Son et al.,
    Turning on Fluorescent Emission from C-Alkylation on Quinoxaline Derivatives,
    Organic Letters 10 (2008) 5401–5404 ( abstract )
  349. Weihua Tang, Tingting Lin, Lin Ke, Zhi-kuan Chen,
    Synthesis, photophysics, theoretical modeling, and electroluminescence of novel 2,7-carbazole-based conjugated polymers with sterically hindered structures,
    Journal of Polymer Science Part A: Polymer Chemistry 46 (2008) 7725–7738 ( abstract )
  350. Lai-Yu Lu et al.,
    The first principle studies of the structural and vibrational properties of solid β-HMX under compression,
    Molecular Physics 106 (2008) 2569–2580 ( abstract )
  351. Amitesh Maiti,
    Multiscale modeling with carbon nanotubes,
    Microelectronics Journal 39 (2008) 208–221 ( abstract )
  352. Dhananjay Mishra, Zhaohui Liao and James Farrell,
    Understanding Reductive Dechlorination of Trichloroethene on Boron-Doped Diamond Film Electrodes,
    Environmental Science and Technology 42 (2008) 9344–9349 ( abstract )
  353. Prateek Tyagi, Pragya Gahlot and Rita Kakkar,
    Structural aspects of the anti-cancer drug oxaliplatin: A combined theoretical and experimental study,
    Polyhedron 27 (2008) 3567–3574 ( abstract )
  354. Xiao-Juan Feng, Li-Xia Zhao, Ting-Ting Cao, Yong-Min Lei and You-Hua Luo,
    Theoretical prediction of structural and magnetic properties of small rhenium boride clusters RemBn (m=1-3, n=1-3m),
    Physica B 403 (2008) 4323–4327 ( abstract )
  355. Berenice Gomez-Zaleta et al.,
    Molecular Speciation Effect on Docking and Drug Design. A Computational Study for Mangiferin, a Carbohydrate-Polyphenol Bioconjugate as a Test Case,
    Journal of the Mexican Chemical Society 52 (2008) 78–87 ( article )
  356. Elizabeth D. A. Ferriss, Eric J. Essene, Udo Becker,
    Computational study of the effect of pressure on the Ti-in-zircon geothermometer,
    European Journal of Mineralogy 20 (2008) 745–755 ( abstract )
  357. S. H. Lim et al.,
    Functionalization effect on the electronic properties of single walled carbon nanotubes,
    Functional Materials Letters 1 (2008) 1–6 ( abstract )

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