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 - 2010

  1. Yuan-Zhi Tan et al.,
    Chlorofullerenes featuring triple sequentially fused pentagons,
    Nature Chemistry 2 (2010) 269–273 ( abstract )
  2. J. Zhou, Q. Wang, Q. Sun, P. Jena, and X. S. Chen,
    Electric field enhanced hydrogen storage on polarizable materials substrates,
    Proceedings of the National Academy of Sciences of the United States of America 107 (2010) 2801–2806 ( abstract )
  3. C. R. A. Catlow et al.,
    Advances in computational studies of energy materials,
    Phil. Trans. R. Soc. A 368 (2010) 3379–3456 ( abstract )
  4. Dasari L. V. K. Prasad and Eluvathingal D. Jemmis,
    Stuffed fullerenelike boron carbide nanoclusters,
    Applied Physics Letters 96 (2010) 023108 ( abstract )
  5. Lihong Shi, Donglai Yao, Gang Zhang, and Baowen Li,
    Large thermoelectric figure of merit in Si1-xGex nanowires,
    Applied Physics Letters 96 (2010) 173108 ( abstract )
  6. S. Li, Q. Jiang, and G. W. Yang,
    Uniaxial strain modulated band gap of ZnO nanostructures,
    Applied Physics Letters 96 (2010) 213101 ( abstract )
  7. Z. M. Ao and F. M. Peeters,
    Electric field: A catalyst for hydrogenation of graphene,
    Applied Physics Letters 96 (2010) 253106 ( abstract )
  8. J. Jiang et al.,
    Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy,
    Applied Physics Letters 96 (2010) 253110 ( abstract )
  9. Menghao Wu, Zhuhua Zhang, and Xiao Cheng Zeng,
    Charge-injection induced magnetism and half metallicity in single-layer hexagonal group III/V (BN, BP, AlN, AlP) systems,
    Applied Physics Letters 97 (2010) 093109 ( abstract )
  10. Z. M. Ao, A. D. Hernandez-Nieves, F. M. Peeters, and S. Li,
    Enhanced stability of hydrogen atoms at the graphene/graphane interface of nanoribbons,
    Applied Physics Letters 97 (2010) 233109 ( abstract )
  11. Li Yang, Xiaochun Xu, Changjun Peng, Honglai Liu, Ying Hu,
    Prediction of vapor-liquid equilibrium for polymer solutions based on the COSMO-SAC model,
    AIChE Journal 56 (2010) 2687–2698 ( abstract )
  12. Zhenmeng Peng, Hongjun You, Hong Yang,
    Composition-Dependent Formation of Platinum Silver Nanowires,
    ACS Nano 4 (2010) 1501–1510 ( abstract )
  13. Yong Pei, Nan Shao, Yi Gao and Xiao Cheng Zeng,
    Investigating Active Site of Gold Nanoparticle Au55(PPh3)12Cl6 in Selective Oxidation,
    ACS Nano 4 (2010) 2009–2020 ( abstract )
  14. Erin V. Iski, Blair F. Johnston, Alastair J. Florence, Andrew J. Urquhart, and E. Charles H. Sykes,
    Surface-Mediated Two-Dimensional Growth of the Pharmaceutical Carbamazepine,
    ACS Nano 4 (2010) 5061–5068 ( abstract )
  15. Dinh Loc Duong et al.,
    Carbon Nanotube Doping Mechanism in a Salt Solution and Hygroscopic Effect: Density Functional Theory,
    ACS Nano 4 (2010) 5430–5436 ( abstract )
  16. Shansheng Yu, Weitao Zheng, Chun Wang, and Qing Jiang,
    Nitrogen/Boron Doping Position Dependence of the Electronic Properties of a Triangular Graphene,
    ACS Nano 4 (2010) 7619–7629 ( abstract )
  17. Yi Gao, Nan Shao, Yong Pei and Xiao Cheng Zeng,
    Icosahedral Crown Gold Nanocluster Au43Cu12 with High Catalytic Activity,
    Nano Letters 10 (2010) 1055–1062 ( abstract )
  18. Li Zhao Liu, Hai Li Gao, Ji Jun Zhao and Jian Ping Lu,
    Superelasticity of Carbon Nanocoils from Atomistic Quantum Simulations,
    Nanoscale Research Letters 5 (2010) 478–483 ( abstract )
  19. L. Wang, Y. Z. Zhang, Y. F. Zhang, X. S. Chen and W. Lu,
    Electronic Structures of S-Doped Capped C-SWNT from First Principles Study,
    Nanoscale Research Letters 5 (2010) 1027–1031 ( abstract )
  20. Jing Zhou et al.,
    Selection of single-walled carbon nanotubes according to both their diameter and chirality via nanotweezers,
    Nano Research 3 (2010) 296–306 ( abstract )
  21. Jaeil Bai, Hideki Tanaka and Xiao Cheng Zeng,
    Graphene-like bilayer hexagonal silicon polymorph,
    Nano Research 3 (2010) 694–700 ( abstract )
  22. Yan-Hong Cui, Jian-GuoWang and W Xu,
    A density functional theory study of the one-dimensional alane,
    Nanotechnology 21 (2010) 025702 ( abstract )
  23. Fen Li, Jijun Zhao and Zhongfang Chen,
    Hydrogen storage behavior of one-dimensional TiBx chains,
    Nanotechnology 21 (2010) 134006 ( abstract )
  24. Jianwei Zhu, Daning Shi, Jijun Zhao and Baolin Wang,
    Coupled effects of size and uniaxial force on phase transitions in copper nanowires,
    Nanotechnology 21 (2010) 185703 ( abstract )
  25. Guoliang Chai, Chensheng Lin, Minyi Zhang, Jinyun Wang and Wendan Cheng,
    First-principles study of CN carbon nitride nanotubes,
    Nanotechnology 21 (2010) 195702 ( abstract )
  26. Jingyun Gao, Xinzheng Zhang, Yanghui Sun, Qing Zhao and Dapeng Yu,
    Compensation mechanism in N-doped ZnO nanowires,
    Nanotechnology 21 (2010) 245703 ( abstract )
  27. Lucia Alvarez et al.,
    Metal-organic extended 2D structures: Fe-PTCDA on Au(111),
    Nanotechnology 21 (2010) 305703 ( abstract )
  28. Jian-Tao Wang, Changfeng Chen, Ding-Sheng Wang, H. Mizuseki, and Y. Kawazoe,
    Phase stability of carbon clathrates at high pressure,
    Journal of Applied Physics 107 (2010) 063507 ( abstract )
  29. D. T. Smith, J. R. Pratt, F. Tavazza, L. E. Levine, and A. M. Chaka,
    An ultrastable platform for the study of single-atom chains,
    Journal of Applied Physics 107 (2010) 084307 ( abstract )
  30. S. Li, J. L. Li, Q. Jiang, and G. W. Yang,
    Electrical field induced direct-to-indirect bandgap transition in ZnO nanowires,
    Journal of Applied Physics 108 (2010) 024302 ( abstract )
  31. F. Sahtout Karoui and A. Karoui,
    A density functional theory study of the atomic structure, formation energy, and vibrational properties of nitrogen-vacancy-oxygen defects in silicon,
    Journal of Applied Physics 108 (2010) 033513 ( abstract )
  32. X. Y. Cui, B. Delley, and C. Stampfl,
    Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles,
    Journal of Applied Physics 108 (2010) 103701 ( abstract )
  33. J.-F. Veyan et al.,
    XeF2-induced removal of SiO2 near Si surfaces at 300 K: An unexpected proximity effect.
    Journal of Applied Physics 108 (2010) 114914 ( abstract )
  34. X. Duan, O. Warschkow, A. Soon, B. Delley, and C. Stampfl,
    Density functional study of oxygen on Cu(100) and Cu(110) surfaces,
    Physical Review B 81 (2010) 075430 ( abstract )
  35. Sara E. Mason, Christopher R. Iceman, Thomas P. Trainor, and Anne M. Chaka,
    Density functional theory study of clean, hydrated, and defective alumina (1-102) surfaces,
    Physical Review B 81 (2010) 125423 ( abstract )
  36. Philippe F. Weck, Eunja Kim, Kenneth R. Czerwinski, and David Tomanek,
    Structural and magnetic properties of Tcn@C60 endohedral metalofullerenes: First-principles predictions,
    Physical Review B 81 (2010) 125448 ( abstract )
  37. J. Luzon et al.,
    Spin density studies on p-O2NC6F4CNSSN: A heavy p-block organic ferromagnet,
    Physical Review B 81 (2010) 144429 ( abstract )
  38. O. Lehtinen et al.,
    Effects of ion bombardment on a two-dimensional target: Atomistic simulations of graphene irradiation,
    Physical Review B 81 (2010) 153401 ( abstract )
  39. X. Y. Cui et al.,
    Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field,
    Physical Review B 81 (2010) 155301 ( abstract )
  40. Mark T. Lusk, David T. Wu, and Lincoln D. Carr,
    Graphene nanoengineering and the inverse Stone-Thrower-Wales defect,
    Physical Review B 81 (2010) 155444 ( abstract )
  41. Z. M. Ao and F. M. Peeters,
    High-capacity hydrogen storage in Al-adsorbed graphene,
    Physical Review B 81 (2010) 205406 ( abstract )
  42. Rui Qin et al.,
    Room-temperature giant magnetoresistance over one billion percent in a bare graphene nanoribbon device,
    Physical Review B 81 (2010) 233403 ( abstract )
  43. F. Tavazza, L. E. Levine, and A. M. Chaka,
    Structural changes during the formation of gold single-atom chains: Stability criteria and electronic structure,
    Physical Review B 81 (2010) 235424 ( abstract )
  44. Itai Panas,
    Quantum chemical formulation of high-Tc superconductivity applied to α-FeSe,
    Physical Review B 82 (2010) 064508 ( abstract )
  45. David J. Appelhans, Zhibin Lin, and Mark T. Lusk,
    Two-dimensional carbon semiconductor: Density functional theory calculations,
    Physical Review B 82 (2010) 073410 ( abstract )
  46. A. M. Asaduzzaman and J. A. Blackman,
    Magnetism in binary and encapsulated Co-Mn clusters,
    Physical Review B 82 (2010) 134417 ( abstract )
  47. Xiao-Qian Wang ,
    Structural and electronic stability of a volleyball-shaped B80 fullerene,
    Physical Review B 82 (2010) 153409 ( abstract )
  48. A. V. Gavrilenko, C. S. McKinney, and V. I. Gavrilenko,
    Effects of molecular adsorption on optical losses of the Ag (111) surface,
    Physical Review B 82 (2010) 155426 ( abstract )
  49. M. J. Lyle, O. Warschkow, B. Delley, and C. Stampfl,
    Coverage and charge-state dependent adsorption of carbon monoxide on the zinc oxide (0001) surface,
    Physical Review B 82 (2010) 165401 ( abstract )
  50. Florencia Calaza, Dario Stacchiola, Matthew Neurock and Wilfred T. Tysoe,
    Coverage Effects on the Palladium-Catalyzed Synthesis of Vinyl Acetate: Comparison between Theory and Experiment,
    J. Am. Chem. Soc. 132 (2010) 2202–2207 ( abstract )
  51. Menghao Wu, Yong Pei and Xiao Cheng Zeng,
    Planar Tetracoordinate Carbon Strips in Edge Decorated Graphene Nanoribbon,
    J. Am. Chem. Soc. 132 (2010) 5554–5555 ( abstract )
  52. Nan Shao et al.,
    Probing the Structural Evolution of Medium-Sized Gold Clusters: Aun- (n = 27-35),
    J. Am. Chem. Soc. 132 (2010) 6596–6605 ( abstract )
  53. Sandrine Bourrelly et al.,
    Explanation of the Adsorption of Polar Vapors in the Highly Flexible Metal Organic Framework MIL-53(Cr),
    J. Am. Chem. Soc. 132 (2010) 9488–9498 ( abstract )
  54. Gang Liu et al.,
    Unique Electronic Structure Induced High Photoreactivity of Sulfur-Doped Graphitic C3N4,
    J. Am. Chem. Soc. 132 (2010) 11642–11648 ( abstract )
  55. Yuan-Zhi Tan et al.,
    Pentagon-Fused Hollow Fullerene in C78 Family Retrieved by Chlorination,
    J. Am. Chem. Soc. 132 (2010) 12648–12652 ( abstract )
  56. Zhiyong Wang et al.,
    Mixed Low-Dimensional Nanomaterial: 2D Ultranarrow MoS2 Inorganic Nanoribbons Encapsulated in Quasi-1D Carbon Nanotubes,
    J. Am. Chem. Soc. 132 (2010) 13840–13847 ( abstract )
  57. Qun-Hong Weng et al.,
    Simple Combustion Production and Characterization of Octahydro[60]fullerene with a Non-IPR C60 Cage,
    J. Am. Chem. Soc. 132 (2010) 15093–15095 ( abstract )
  58. Tsutomu Uchida, Ryo Ohmura, and Akira Hori,
    Raman Peak Frequencies of Fluoromethane Molecules Measured in Clathrate Hydrate Crystals: Experimental Investigations and Density Functional Theory Calculations,
    J. Phys. Chem. A 114 (2010) 317–323 ( abstract )
  59. Fu-Yang Tian, Jiang Shen and Yuan-Xu Wang,
    Density Functional Study of CO Adsorbed on MnN (N = 2-8) Clusters,
    J. Phys. Chem. A 114 (2010) 1616–1620 ( abstract )
  60. Stewart F. Parker,
    Reactions of Iron Atoms with Benzene,
    J. Phys. Chem. A 114 (2010) 1657–1664 ( abstract )
  61. Bo Shang, Lan-Feng Yuan, Xiao Cheng Zeng, and Jinlong Yang,
    Ab Initio Prediction of Amorphous B84,
    J. Phys. Chem. A 114 (2010) 2245–2249 ( abstract )
  62. Adrian Varano, David J. Henry and Irene Yarovsky,
    DFT Study of H Adsorption on Magnesium-Doped Aluminum Clusters,
    J. Phys. Chem. A 114 (2010) 3602–3608 ( abstract )
  63. Matthew R. Hudson, Damian G. Allis and Bruce S. Hudson,
    The Vibrational Spectrum of Parabanic Acid by Inelastic Neutron Scattering Spectroscopy and Simulation by Solid-State DFT,
    J. Phys. Chem. A 114 (2010) 3630–3641 ( abstract )
  64. Jose A. Rodriguez, Ping Liu, Manuel Perez, Gang Liu, and Jan Hrbek,
    Destruction of SO2 on Au and Cu Nanoparticles Dispersed on MgO(100) and CeO2(111),
    J. Phys. Chem. A 114 (2010) 3802–3810 ( abstract )
  65. Ping Liu, YongMan Choi, Yixiong Yang, and Michael G. White,
    Methanol Synthesis from H2 and CO2 on a Mo6S8 Cluster: A Density Functional Study,
    J. Phys. Chem. A 114 (2010) 3888–3895 ( abstract )
  66. Claire E. White, John L. Provis, Thomas Proffen, Daniel P. Riley and Jannie S. J. van Deventer,
    Density Functional Modeling of the Local Structure of Kaolinite Subjected to Thermal Dehydroxylation,
    J. Phys. Chem. A 114 (2010) 4988–4996 ( abstract )
  67. Francesca Bleken et al.,
    Thermochemistry of Organic Reactions in Microporous Oxides by Atomistic Simulations: Benchmarking against Periodic B3LYP,
    J. Phys. Chem. A 114 (2010) 7391–7397 ( abstract )
  68. Zbigniew Romanowski, Pawel Kempisty, Jolanta Prywer, Stanislaw Krukowski and Agnieszka Torzewska,
    Density Functional Theory Determination of Structural and Electronic Properties of Struvite,
    J. Phys. Chem. A 114 (2010) 7800–7808 ( abstract )
  69. Liyan Zhu, Tingting Zhang, Mengxi Yi and Jinlan Wang,
    Ab Initio Study on Mixed Inorganic/Organic Ligand Sandwich Clusters: BzTMC60, TM = Sc-Co,
    J. Phys. Chem. A 114 (2010) 9398–9403 ( abstract )
  70. Jijun Zhao, Lu Wang, Fengyu Li, and Zhongfang Chen,
    B80 and Other Medium-Sized Boron Clusters: Core-Shell Structures, Not Hollow Cages,
    J. Phys. Chem. A 114 (2010) 9969–9972 ( abstract )
  71. J. F. Gaff, S. Franzen, B. Delley,
    Ab Initio Calculation of Resonance Raman Cross Sections Based on Excited State Geometry Optimization,
    J. Phys. Chem. A 114 (2010) 11681–11690 ( abstract )
  72. Jiguang Du, Xiyuan Sun, Jun Chen, and Gang Jiang,
    A Theoretical Study on Small Iridium Clusters: Structural Evolution, Electronic and Magnetic Properties, and Reactivity Predictors
    J. Phys. Chem. A 114 (2010) 12825–12833 ( abstract )
  73. Su Chen et al.,
    Weak Chemical Complexation of PH3 with Ionic Liquids,
    J. Phys. Chem. B 114 (2010) 904–909 ( abstract )
  74. Stanislav R. Stoyanov et al.,
    Computational and Experimental Study of the Structure, Binding Preferences, and Spectroscopy of Nickel(II) and Vanadyl Porphyrins in Petroleum,
    J. Phys. Chem. B 114 (2010) 2180–2188 ( abstract )
  75. Seiji Tsuzuki, Hideo Orita, Kazumasa Honda and Masuhiro Mikami,
    First-Principles Lattice Energy Calculation of Urea and Hexamine Crystals by a Combination of Periodic DFT and MP2 Two-Body Interaction Energy Calculations,
    J. Phys. Chem. B 114 (2010) 6799–6805 ( abstract )
  76. Huan Ma, Matthew K. Thompson, John Gaff, and Stefan Franzen,
    Kinetic Analysis of a Naturally Occurring Bioremediation Enzyme: Dehaloperoxidase-Hemoglobin from Amphitrite ornata,
    J. Phys. Chem. B 114 (2010) 13823–13829 ( abstract )
  77. Christian Solis-Calero, Joaquin Ortega-Castro, and Francisco Munoz,
    Reactivity of a Phospholipid Monolayer Model under Periodic Boundary Conditions: A Density Functional Theory Study of the Schiff Base Formation between Phosphatidylethanolamine and Acetaldehyde,
    J. Phys. Chem. B 114 (2010) 15879–15885 ( abstract )
  78. Menghao Wu, Xiaojun Wu, Yi Gao, and Xiao Cheng Zeng,
    Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array,
    J. Phys. Chem. C 114 (2010) 139–142 ( abstract )
  79. Fenglei Cao, Xianyan Xu, Wei Ren and Cunyuan Zhao,
    Theoretical Study of O2 Molecular Adsorption and Dissociation on Silicon Carbide Nanotubes,
    J. Phys. Chem. C 114 (2010) 970–976 ( abstract )
  80. W. Gao, X. F. Chen, J. C. Li, and Q. Jiang,
    Is Au55 or Au38 Cluster a Threshold Catalyst for Styrene Epoxidation?
    J. Phys. Chem. C 114 (2010) 1148–1153 ( abstract )
  81. Shun Yu et al.,
    4-tert-Butyl Pyridine Bond Site and Band Bending on TiO2(110),
    J. Phys. Chem. C 114 (2010) 2315–2320 ( abstract )
  82. Honggang Sun et al.,
    Origin of the Visible Photocatalytic Activity of N-Doped In2O3: A Quantum Mechanical Study,
    J. Phys. Chem. C 114 (2010) 3028–3036 ( abstract )
  83. Xiao-Feng Yang, Ai-Qin Wang, Yi-Lei Wang, Tao Zhang, and Jun Li,
    Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation,
    J. Phys. Chem. C 114 (2010) 3131–3139 ( abstract )
  84. Hyun You Kim, Sang Soo Han, Ji Hoon Ryu, and Hyuck Mo Lee,
    Balance in Adsorption Energy of Reactants Steers CO Oxidation Mechanism of Ag13 and Ag12Pd1 Nanoparticles: Association Mechanism versus Carbonate-Mediated Mechanism,
    J. Phys. Chem. C 114 (2010) 3156–3160 ( abstract )
  85. Johan Karlsson and Karin Larsson,
    Hydrogen-Induced De/Reconstruction of the c-BN(100) Surface,
    J. Phys. Chem. C 114 (2010) 3516–3521 ( abstract )
  86. Jing-xiang Zhao, Yi-hong Ding, Qing-hai Cai, Xiao-guang Wang, and Xuan-zhang Wang,
    Theoretical Studies of the Magnetism of the First-Row Adatom on the Silicon Carbide (SiC) Nanotube,
    J. Phys. Chem. C 114 (2010) 3825–3829 ( abstract )
  87. Zhiming Liu, Lingling Ma and Abu S. M. Junaid,
    NO and NO2 Adsorption on Al2O3 and Ga Modified Al2O3 Surfaces: A Density Functional Theory Study,
    J. Phys. Chem. C 114 (2010) 4445–4450 ( abstract )
  88. Juan A. Santana, Juan J. Mateo and Yasuyuki Ishikawa,
    Electrochemical Hydrogen Oxidation on Pt(110): A Combined Direct Molecular Dynamics/Density Functional Theory Study,
    J. Phys. Chem. C 114 (2010) 4995–5002 ( abstract )
  89. Baolin Wang, Xiaoqiu Wang and Jijun Zhao,
    Atomic Structure of the Magic (ZnO)60 Cluster: First-Principles Prediction of a Sodalite Motif for ZnO Nanoclusters,
    J. Phys. Chem. C 114 (2010) 5741–5744 ( abstract )
  90. Yafei Li, Zhen Zhou, Guangtao Yu, Wei Chen and Zhongfang Chen,
    CO Catalytic Oxidation on Iron-Embedded Graphene: Computational Quest for Low-Cost Nanocatalysts,
    J. Phys. Chem. C 114 (2010) 6250–6254 ( abstract )
  91. Bao-Zhen Sun, Wen-Kai Chen and Yi-Jun Xu,
    Coverage-Dependent Behavior on Organic Functionalization of the Semiconductor X(100)-2 ×1 Surface (X = C, Si, and Ge) by Carbene, Silylene, Germylene, and Nitrene: A Periodic DFT Study,
    J. Phys. Chem. C 114 (2010) 6543–6552 ( abstract )
  92. Huizhi Bao et al.,
    Shape-Dependent Reducibility of Cuprous Oxide Nanocrystals,
    J. Phys. Chem. C 114 (2010) 6676–6680 ( abstract )
  93. Young-Kyu Han, Hyemi Kim, Jaehoon Jung, and Young Cheol Choi,
    Understanding the Magic Nature of Ligand-Protected Gold Nanoparticle Au102(MBA)44,
    J. Phys. Chem. C 114 (2010) 7548–7552 ( abstract )
  94. Z. W. Zhang, J. C. Li and Q. Jiang,
    Hydrogen Adsorption on Eu/SWCNT Systems: A DFT Study,
    J. Phys. Chem. C 114 (2010) 7733–7737 ( abstract )
  95. Yan Jiao, Aijun Du, Zhonghua Zhu, Victor Rudolph, and Sean C. Smith,
    Adsorption of Carbon Dioxide and Nitrogen on Single-Layer Aluminum Nitride Nanostructures Studied by Density Functional Theory,
    J. Phys. Chem. C 114 (2010) 7846–7849 ( abstract )
  96. Ming Li et al.,
    Mechanism of the Ethylene Conversion to Ethylidyne on Rh(111): A Density Functional Investigation,
    J. Phys. Chem. C 114 (2010) 8440–8448 ( abstract )
  97. Qiang-qiang Meng, Jian-guo Wang, Qin Xie and Xiao-nian Li,
    Nanotubes from Rutile TiO2 (110) Sheets: Formation and Properties,
    J. Phys. Chem. C 114 (2010) 9251–9256 ( abstract )
  98. Geoffrey Rojas et al.,
    Self-Assembly and Properties of Nonmetalated Tetraphenyl-Porphyrin on Metal Substrates,
    J. Phys. Chem. C 114 (2010) 9408–9415 ( abstract )
  99. David Hyde-Volpe, Brad Slepetz and Miklos Kertesz,
    The [V-C=C-V] Divacancy and the Interstitial Defect in Diamond: Vibrational Properties,
    J. Phys. Chem. C 114 (2010) 9563–9567 ( abstract )
  100. A. Bhattacharya, S. Bhattacharya, C. Majumder and G. P. Das,
    Transition-Metal Decoration Enhanced Room-Temperature Hydrogen Storage in a Defect-Modulated Graphene Sheet,
    J. Phys. Chem. C 114 (2010) 10297–10301 ( abstract )
  101. Bin Song, Jun Zhou, Yongliang Yong and Pimo He,
    Density Functional Investigation of Transition-Metal-Encapsulated SinCn (n = 7-10) Cagelike Clusters,
    J. Phys. Chem. C 114 (2010) 10703–10710 ( abstract )
  102. Guangfen Wu, Jinlan Wang, Xiao Cheng Zeng, Hong Hu and Feng Ding,
    Controlling Cross Section of Carbon Nanotubes via Selective Hydrogenation,
    J. Phys. Chem. C 114 (2010) 11753–11757 ( abstract )
  103. Simon Klacar, Anders Hellman, Itai Panas, and Henrik Gronbeck,
    Oxidation of Small Silver Clusters: A Density Functional Theory Study,
    J. Phys. Chem. C 114 (2010) 12610–12617 ( abstract )
  104. J. Zhou et al.,
    Electronic Structure of the Thiophene/Au(111) Interface Probed by Two-Photon Photoemission,
    J. Phys. Chem. C 114 (2010) 13670–13677 ( abstract )
  105. Z. M. Ao and F. M. Peeters,
    Electric Field Activated Hydrogen Dissociative Adsorption to Nitrogen-Doped Graphene,
    J. Phys. Chem. C 114 (2010) 14503–14509 ( abstract )
  106. Hong Li et al.,
    Functionalized Metallic Single-Walled Carbon Nanotubes as a High-Performance Single-Molecule Organic Field Effect Transistor: An ab Initio Study,
    J. Phys. Chem. C 114 (2010) 15816–15822 ( abstract )
  107. Yan-Yan Chen, Mei Dong, Jianguo Wang, and Haijun Jiao,
    On the Role of a Cobalt Promoter in a Water-Gas-Shift Reaction on Co-MoS2,
    J. Phys. Chem. C 114 (2010) 16669–16676 ( abstract )
  108. A. M. Silva et al.,
    Graphene Nanoflakes: Thermal Stability, Infrared Signatures, and Potential Applications in the Field of Spintronics and Optical Nanodevices,
    J. Phys. Chem. C 114 (2010) 17472–17485 ( abstract )
  109. Vladimir Shapovalov and Alexis T. Bell,
    Theoretical Study of Zeolite-Catalyzed Dimethoxymethane Carbonylation to Methyl Methoxyacetate,
    J. Phys. Chem. C 114 (2010) 17753–17760 ( abstract )
  110. Wu Qin and Xin Li,
    A Theoretical Study on the Catalytic Synergetic Effects of Pt/Graphene Nanocomposites,
    J. Phys. Chem. C 114 (2010) 19009–19015 ( abstract )
  111. Ibrahim A. Suleiman et al.,
    Interaction of Chlorine and Oxygen with the Cu(100) Surface,
    J. Phys. Chem. C 114 (2010) 19048–19054 ( abstract )
  112. Michael Fischer, Bogdan Kuchta, Lucyna Firlej, Frank Hoffmann, and Michael Froba,
    Accurate Prediction of Hydrogen Adsorption in Metal-Organic Frameworks with Unsaturated Metal Sites via a Combined Density-Functional Theory and Molecular Mechanics Approach,
    J. Phys. Chem. C 114 (2010) 19116–19126 ( abstract )
  113. Z. P. Jiang, X. Zhou, Qiang Sun, Qian Wang, and Puru Jena,
    Geometry, Electronic Properties, and Hydrogen Adsorption Properties of Li3N-Based Nanostructures,
    J. Phys. Chem. C 114 (2010) 19202–19205 ( abstract )
  114. Shengli Zhang et al.,
    First-Principles Study of Field Emission Properties of Graphene-ZnO Nanocomposite,
    J. Phys. Chem. C 114 (2010) 19284–19288 ( abstract )
  115. P. Zhang, W. T. Zheng, and Q. Jiang,
    Behaviors of Monomer H2O on the Cu(111) Surface under Surface Charges,
    J. Phys. Chem. C 114 (2010) 19331–19337 ( abstract )
  116. T. Todorova and B. Delley,
    Molecular Crystals: A Test System for Weak Bonding,
    J. Phys. Chem. C 114 (2010) 20523–20530 ( abstract )
  117. W. Liu, Y. F. Zhu, and Q. Jiang,
    Oxidation Behavior of CO Catalyzed by Several Decahedral Au Clusters: Role of Cluster Stability and Electric Field,
    J. Phys. Chem. C 114 (2010) 21094–21099 ( abstract )
  118. Hideo Orita, Toshitaka Kubo, Tatsuo Matsushima, and Anton Kokalj,
    DFT Calculations of Adsorption and Decomposition of N2O on Rh(100),
    J. Phys. Chem. C 114 (2010) 21444–21449 ( abstract )
  119. Ming Li et al.,
    Density Functional Study of Ethanol Decomposition on Rh(111),
    J. Phys. Chem. C 114 (2010) 21493–21503 ( abstract )
  120. Lu Wang et al.,
    Half-Metallic Sandwich Molecular Wires with Negative Differential Resistance and Sign-Reversible High Spin-Filter Efficiency,
    J. Phys. Chem. C 114 (2010) 21893–21899 ( abstract )
  121. Chaoyang Zhang, Xia Cao, and Bin Xiang,
    Sandwich Complex of TATB/Graphene: An Approach to Molecular Monolayers of Explosives,
    J. Phys. Chem. C 114 (2010) 22684–22687 ( abstract )
  122. Florian von Wrochem et al.,
    High-Band-Gap Polycrystalline Monolayers of a 12-Vertex p-Carborane on Au(111),
    J. Phys. Chem. Lett. 1 (2010) 3471–3477 ( abstract )
  123. Xi Zhang et al.,
    Local structure relaxation, quantum trap depression, and valence charge polarization induced by the shorter-and-stronger bonds between under-coordinated atoms in gold nanostructures,
    Nanoscale 2 (2010) 412–417 ( abstract )
  124. 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. II. Effect of polar and acidic substituents,
    The Journal of Chemical Physics 132 (2010) 044705 ( abstract )
  125. P. A. S. Autreto, S. B. Legoas, M. Z. S. Flores, and D. S. Galvao,
    Carbon nanotube with square cross-section: An ab initio investigation,
    The Journal of Chemical Physics 133 (2010) 124513 ( abstract )
  126. Bao-Zhen Sun, Wen-Kai Chen, and Yi-Jun Xu,
    Reaction mechanism of CO oxidation on Cu2O(111): A density functional study,
    The Journal of Chemical Physics 133 (2010) 154502 ( abstract )
  127. F. Sato et al.,
    Adsorption configuration effects on the surface diffusion of large organic molecules: The case of Violet Lander,
    The Journal of Chemical Physics 133 (2010) 224702 ( abstract )
  128. Mei-Xiang Jiang, Cai-Hong Zhan, Yun-Long Feng, and You-Zhao Lan,
    A Series of Rutile Networks Constructed by Dinuclear Transition Metal Units and 5-Carboxyl-1-carboxymethyl-3-oxidopyridimium,
    Crystal Growth and Design 10 (2010) 92–98 ( abstract )
  129. Wen-Hung Chung et al.,
    Deoxygenation of IrO2(1 1 0) surface: Core-level spectroscopy and density functional theory calculation,
    Surface Science 604 (2010) 118–124 ( abstract )
  130. Katawut Chuasiripattana, Oliver Warschkow, Bernard Delley and Cathy Stampfl,
    Reaction intermediates of methanol synthesis and the water–gas-shift reaction on the ZnO(0001) surface,
    Surface Science 604 (2010) 1742–1751 ( abstract )
  131. Bo Xiao, Jing-xiang Zhao, Yi-hong Ding, Chia-chung Sun,
    Theoretical studies of chemisorption of NO2 molecules on SiC nanotube,
    Surface Science 604 (2010) 1882–1888 ( abstract )
  132. Bohdan Skalski, Katarzyna Taras-Goslinska, Anna Dembska, Zofia Gdaniec, Stefan Franzen,
    Photoinduced Fluorescent Cross-Linking of 5-Chloro- and 5-Fluoro-4-thiouridines with Thymidine,
    Journal of Organic Chemistry 75 (2010) 621–626 ( abstract )
  133. Lisa M. Jordan, Paul D. Boyle, Andrew L. Sargent, and William E. Allen,
    Binding of Carboxylic Acids by Fluorescent Pyridyl Ureas,
    Journal of Organic Chemistry 75 (2010) 8450–8456 ( abstract )
  134. Peng Wang et al.,
    Electronic structure of Eu-C70 fullerides,
    Journal of Physics: Condensed Matter 22 (2010) 175504 ( abstract )
  135. Junjie Wang, Litong Zhang, Qingfeng Zeng, Gerard L Vignoles and Laifei Cheng,
    Surface relaxation and oxygen adsorption behavior of different SiC polytypes: a first-principles study,
    Journal of Physics: Condensed Matter 22 (2010) 265003 ( abstract )
  136. B Delley,
    Time dependent density functional theory with DMol3,
    Journal of Physics: Condensed Matter 22 (2010) 384208 ( abstract )
  137. Xiao-Ping Li, Wen-Cai Lu, C Z Wang and K M Ho,
    Structures of Pbn (n = 21-30) clusters from first-principles calculations,
    Journal of Physics: Condensed Matter 22 (2010) 465501 ( abstract )
  138. Jiguang Du, Xiyuan Sun, Jun Chen and Gang Jiang,
    The changes in the geometrical, electronic and magnetic properties of titanium clusters as one titanium atom is substituted by boron,
    J. Phys. B: At. Mol. Opt. Phys. 43 (2010) 205103 ( abstract )
  139. Ramchandra Pode, Seung-Joon Lee, Sung-Ho Jin, Suhkmann Kim and Jang Hyuk Kwon,
    Solution processed efficient orange phosphorescent organic light-emitting device with small molecule host,
    J. Phys. D: Appl. Phys. 43 (2010) 025101 ( abstract )
  140. Jing Liu et al.,
    The local structure of transition metal doped semiconducting boron carbides,
    J. Phys. D: Appl. Phys. 43 (2010) 085403 ( abstract )
  141. Vanessa R. Landaeta, Rafael E. Rodriguez-Lugo, Eloy N. Rodriguez-Arias, David S. Coll-Gomez, Teresa Gonzalez,
    Studies on the coordination chemistry of methylated xanthines and their imidazolium salts. Part 1: benzyl derivatives,
    Transition Metal Chemistry 35 (2010) 165–175 ( abstract )
  142. Chia M. Chang and Abraham F. Jalbout,
    Metal induced amino acid adsorption on nanotubes,
    Thin Solid Films 518 (2010) 2070–2076 ( abstract )
  143. Bisheng Tan et al.,
    Theoretical investigation of an energetic fullerene derivative,
    Journal of Computational Chemistry 31 (2010) 2233–2237 ( abstract )
  144. Bulumoni Kalita, Ramesh C. Deka,
    Adsorption of CO on oxygen preadsorbed neutral and charged gas phase Pd4 clusters: A density functional study,
    Journal of Computational Chemistry 31 (2010) 2476–2482 ( abstract )
  145. Qi Liang Lu, Li Li Chen, Jian Guo Wan, Guang Hou Wang,
    First principles studies on the interaction of O2 with X@Al12 (X = Al-, P+, C, Si) clusters,
    Journal of Computational Chemistry 31 (2010) 2804–2809 ( abstract )
  146. T. J. Chung, W. H. Moon, Y. G. Park, M. C. Kim and C. K. Choi,
    First-principle study on substitution of Cu or P into NiSn intermetallic compounds,
    Intermetallics 18 (2010) 1228–1234 ( abstract )
  147. Chen Lv et al.,
    Quantum Chemistry Study on Absorption Spectra, Electronic and Electrical Properties of Organic Dye on Anatase(001),
    Journal of Nanoscience and Nanotechnology 10 (2010) 2434–2443 ( abstract )
  148. Meiyan Ni, Zhi Zeng,,
    Chemisorption and Diffusion of Hydrogen Atoms on Single-Walled Carbon Nanotubes,
    Journal of Nanoscience and Nanotechnology 10 (2010) 5408–5412 ( abstract )
  149. Jing Wang, Ying Liu, Qing-Min Ma, Zun Xie,
    Structures and Magnetic Properties of FenB (n = 1-12) Clusters,
    Journal of Nanoscience and Nanotechnology 10 (2010) 5413–5417 ( abstract )
  150. Qing-Min Ma, Ying Liu, Zun Xie, Jing Wang,
    The Structures and Magnetic Moments of Co-C Clusters,
    Journal of Nanoscience and Nanotechnology 10 (2010) 5490–5494 ( abstract )
  151. Caixia Kan et al.,
    Gold Microplates with Well-Defined Shapes,
    Small 6 (2010) 1768–1775 ( abstract )
  152. Mihail Atanasov, Bernard Delley, Dirk Reinen,
    A DFT Study of the Energetical and Structural Landscape of the Tetrahedral to Square-Planar Conversion of Tetrahalide Complexes of Copper(II),
    Zeitschrift fur anorganische und allgemeine Chemie 636 (2010) 1740–1750 ( abstract )
  153. Wei Yu, Hongfei Liu, Li Zhang, Huixia Gao, Guangsheng Fu,
    Effect of intrinsic vacancies on the ferromagnetism of V-doped ZnO based on first-principles calculation,
    physica status solidi (b) 247 (2010) 2185–2189 ( abstract )
  154. Bisheng Tan et al.,
    Two important factors influencing shock sensitivity of nitro compounds: Bond dissociation energy of X-NO2 (X = C, N, O) and Mulliken charges of nitro group,
    Journal of Hazardous Materials 183 (2010) 908–912 ( abstract )
  155. Frederic Poineau et al.,
    Structural Studies of Technetium-Zirconium Alloys by X-ray Diffraction, High-Resolution Electron Microscopy, and First-Principles Calculations,
    Inorganic Chemistry 49 (2010) 1433–1438 ( abstract )
  156. Philippe F. Weck, Eunja Kim, Bernardo Masci, Pierre Thuery and Kenneth R. Czerwinski,
    Density Functional Analysis of the Trigonal Uranyl Equatorial Coordination in Hexahomotrioxacalix[3]arene-based Macrocyclic Complexes,
    Inorganic Chemistry 49 (2010) 1465–1470 ( abstract )
  157. Yamile A. Wasslen et al.,
    A Family of Heteroleptic Titanium Guanidinates: Synthesis, Thermolysis, and Surface Reactivity,
    Inorganic Chemistry 49 (2010) 1976–1982 ( abstract )
  158. Prasenjit Kar et al.,
    Sensitization of Nanocrystalline TiO2 Anchored with Pendant Catechol Functionality Using a New Tetracyanato Ruthenium(II) Polypyridyl Complex,
    Inorganic Chemistry 49 (2010) 4167–4174 ( abstract )
  159. Biao Zhou et al.,
    Single-Component Molecular Conductor [Cu(tmdt)2] Containing an Antiferromagnetic Heisenberg Chain,
    Inorganic Chemistry 49 (2010) 6740–6747 ( abstract )
  160. Deepak Ravindranathan, Dileep A. K. Vezzu, Libero Bartolotti, Paul D. Boyle, and Shouquan Huo,
    Improvement in Phosphorescence Efficiency through Tuning of Coordination Geometry of Tridentate Cyclometalated Platinum(II) Complexes,
    Inorganic Chemistry 49 (2010) 8922–8928 ( abstract )
  161. Chun Yang, Yu Yi, Yan Rong Li,
    Modelling and simulation of reaction mechanisms in early growth of STO thin films from ab initio calculations,
    Computational Materials Science 49 (2010) 845–849 ( abstract )
  162. Tien Lam Pham et al.,
    First principles study of the physisorption of hydrogen molecule on graphene and carbon nanotube surfaces adhered by Pt atom,
    Computational Materials Science 49 (2010) S15–S20 ( abstract )
  163. Phan Viet Dung et al.,
    First-principles study of the thermally induced polymerization of cyclopentasilane,
    Computational Materials Science 49 (2010) S21–S24 ( abstract )
  164. P. M. Hakey, D. G. Allis, M. R. Hudson, T. M. Korter,
    Density Functional Dependence in the Theoretical Analysis of the Terahertz Spectrum of the Illicit Drug MDMA (Ecstasy),
    Sensors Journal IEEE 10 (2010) 478–484 ( abstract )
  165. S. Laricchia, F. Ciriaco, L. Cassidei, and F. Mavelli,
    DFT Study of 1,3-Benzenedimethanethiol Adsorption on Au(111),
    Sensors Letters 8 (2010) 521–527 ( abstract )
  166. Shan Sheng Yu, Wei Tao Zhang, Qing Jiang,
    Electronic Properties of Nitrogen-/Boron-Doped Graphene Nanoribbons With Armchair Edges,
    IEEE Transactions on Nanotechnology 9 (2010) 78–81 ( abstract )
  167. Shan Sheng Yu, Wei Tao Zhang, Qing Jiang,
    Electronic Properties of Nitrogen-Atom-Adsorbed Graphene Nanoribbons With Armchair Edges,
    IEEE Transactions on Nanotechnology 9 (2010) 243–247 ( abstract )
  168. Zhijun Zuo, Wei Huang, Peide Han, Zhihong Li,
    Solvent effects for CO and H2 adsorption on Cu2O (1 1 1) surface: A density functional theory study,
    Applied Surface Science 256 (2010) 2357–2362 ( abstract )
  169. H. Q. Qian et al.,
    Study on the adsorption of fluorescein on Ag(1 1 0) substrate,
    Applied Surface Science 256 (2010) 2686–2690 ( abstract )
  170. Hongying Mao et al.,
    Molecular assembly of tetracene on the (2 × 1)O reconstructed Cu(1 1 0) surface,
    Applied Surface Science 256 (2010) 3598–3610 ( abstract )
  171. Riguang Zhang, Lixia Ling, Baojun Wang, Wei Huang,
    Solvent effects on adsorption of CO over CuCl(1 1 1) surface: A density functional theory study,
    Applied Surface Science 256 (2010) 6717–6722 ( abstract )
  172. K. F. Khaled,
    Experimental, density function theory calculations and molecular dynamics simulations to investigate the adsorption of some thiourea derivatives on iron surface in nitric acid solutions,
    Applied Surface Science 256 (2010) 6753–6763 ( abstract )
  173. Lixia Yang, Jun Feng, Wenguang Zhang, Jun-e Qu,
    Film forming kinetics and reaction mechanism of γ-glycidoxypropyltrimethoxysilane on low carbon steel surfaces,
    Applied Surface Science 256 (2010) 6787–6794 ( abstract )
  174. Farouq Ahmed et al.,
    Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study,
    Applied Surface Science 256 (2010) 7643–7652 ( abstract )
  175. Lixia Yang, Jun Feng, Wenguang Zhang and Jun-e Qu,
    Experimental and computational study on hydrolysis and condensation kinetics of γ-glycidoxypropyltrimethoxysilane (γ-GPS),
    Applied Surface Science 257 (2010) 990–996 ( abstract )
  176. Riguang Zhang, Baojun Wang, Lixia Ling, Hongyan Liu, Wei Huang,
    Adsorption and dissociation of H2 on the Cu2O(1 1 1) surface: A density functional theory study,
    Applied Surface Science 257 (2010) 1175–1180 ( abstract )
  177. Md. Khorshed Alam et al.,
    Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics,
    Applied Surface Science 257 (2010) 1383–1389 ( abstract )
  178. Sara E. Mason, Christopher R. Iceman, Thomas P. Trainor and Anne M. Chaka,
    Molecular-level understanding of environmental interfaces using density functional theory modeling,
    Physics Procedia 4 (2010) 67–83 ( abstract )
  179. F. Tavazza, L. E. Levine and A. M. Chaka,
    Elongation of [110]-gold nanowires along low symmetry tensile axes,
    Physics Procedia 4 (2010) 145–150 ( abstract )
  180. Toshiaki Taniike et al.,
    A novel mechanism for spectator CO-mediated reaction with unique cis-(NO)2 dimer on a Co2+-dimer/γ-Al2O3(1 1 0) model catalyst: Density functional theory calculations,
    Catalysis Today 154 (2010) 118–126 ( abstract )
  181. Jose A. Rodriguez et al.,
    Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and Density Functional Studies,
    Topics in Catalysis 53 (2010) 393–402 ( abstract )
  182. S. Jung et al.,
    An Elucidation of the Interaction Between Pt Particles and CeO2 Surfaces Using Tight-Binding Quantum Chemistry Method,
    Topics in Catalysis 53 (2010) 700–706 ( abstract )
  183. Zhijun Zuo, LuLu Sun, Wei Huang, Peide Han, Zhihong Li,
    Surface properties of copper in different solvent mother solutions: A density functional theory study,
    Applied Catalysis A: General 375 (2010) 181–187 ( abstract )
  184. Chuan-Ming Wang, Yang-Dong Wang, Hong-Xing Liu, Zai-Ku Xie, Zhi-Pan Liu,
    Catalytic activity and selectivity of methylbenzenes in HSAPO-34 catalyst for the methanol-to-olefins conversion from first principles,
    Journal of Catalysis 271 (2010) 386–391 ( abstract )
  185. Celine Dupont, Yvette Jugnet, Francoise Delbecq and David Loffreda,
    Mediatory role of tin in the catalytic performance of tailored platinum-tin alloy surfaces for carbon monoxide oxidation,
    Journal of Catalysis 273 (2010) 211–220 ( abstract )
  186. Hossein A. Dabbagh, Keivan Taban, Mehdi Zamani,
    Effects of vacuum and calcination temperature on the structure, texture, reactivity, and selectivity of alumina: Experimental and DFT studies,
    Journal of Molecular Catalysis A: Chemical 326 (2010) 55–68 ( abstract )
  187. Delian Yi, Hailu Zhang, Zongwu Deng,
    1H and 15N chemical shifts of adsorbed acetonitrile as measures to probe the Bronsted acid strength of solid acids: A DFT study,
    Journal of Molecular Catalysis A: Chemical 326 (2010) 88–93 ( abstract )
  188. Yan-Yan Chen et al.,
    Mechanistic aspect of ethanol synthesis from methanol under CO hydrogenation condition on MoSx cluster model catalysts,
    Journal of Molecular Catalysis A: Chemical 329 (2010) 77–85 ( abstract )
  189. Hossein A. Dabbagh, Mehdi Zamani and Burtron H. Davis,
    Nanoscale surface study and reactions mechanism of 2-butanol over the γ-alumina (1 0 0) surface and nanochannel: A DFT study,
    Journal of Molecular Catalysis A: Chemical 333 (2010) 54–68 ( abstract )
  190. Eduardo B. De Oliveira et al.,
    An approach based on Density Functional Theory (DFT) calculations to assess the Candida antarctica lipase B selectivity in rutin, isoquercitrin and quercetin acetylation,
    Journal of Molecular Catalysis B: Enzymatic 66 (2010) 325–331 ( abstract )
  191. Elizabeth Florez, Tatiana Gomez, Ping Liu, Jose Rodriguez, Francesc Illas,
    Hydrogenation Reactions on Au/TiC(001): Effects of AuC Interactions on the Dissociation of H2,
    ChemCatChem 2 (2010) 1219–1222 ( abstract )
  192. Philippe F. Weck et al.,
    Structural and electronic trends in rare-earth technetate pyrochlores,
    Dalton Transactions 39 (2010) 7207–7210 ( abstract )
  193. Chunjiao Li, Jingchen Xu, Jijun Zhao, Dongxu Tian and R. Bruce King,
    The maximum number of carbonyl groups around an Ru6C polyhedral cluster: hexanuclear ruthenium carbonyl carbides,
    Dalton Transactions 39 (2010) 10697–10701 ( abstract )
  194. Zhiping Wang, Liang Zhang, Robert I. Cukier and Yuxiang Bu,
    States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration,
    Phys. Chem. Chem. Phys. 12 (2010) 1854–1861 ( abstract )
  195. Yanbiao Wang, Xinxin Gong and Jinlan Wang,
    Comparative DFT study of structure and magnetism of TMnOm (TM = ScMn, n = 12, m = 16) Clusters,
    Phys. Chem. Chem. Phys. 12 (2010) 2471–2477 ( abstract )
  196. Claire E. White, John L. Provis, Thomas Proffen, Daniel P. Riley and Jannie S. J. van Deventer,
    Combining density functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure of metastable materials: the case of metakaolin,
    Phys. Chem. Chem. Phys. 12 (2010) 3239–3245 ( abstract )
  197. Ilko Bald et al.,
    Two-dimensional network stability of nucleobases and amino acids on graphite under ambient conditions: adenine, L-serine and L-tyrosine,
    Phys. Chem. Chem. Phys. 12 (2010) 3616–3621 ( abstract )
  198. Gregory Guisbiers, Di Liu, Qing Jiang and Lionel Buchaillot,
    Theoretical predictions of wurtzite III-nitride nano-materials properties,
    Phys. Chem. Chem. Phys. 12 (2010) 7203–7210 ( abstract )
  199. Ruibin Jiang et al.,
    Dehydrogenation of methanol on Pd(100): comparison with the results of Pd(111),
    Phys. Chem. Chem. Phys. 12 (2010) 7794–7803 ( abstract )
  200. Juan A. Santana, Carlos R. Cabrera and Yasuyuki Ishikawa,
    A density-functional theory study of electrochemical adsorption of sulfuric acid anions on Pt(111),
    Phys. Chem. Chem. Phys. 12 (2010) 9526–9534 ( abstract )
  201. Lei Chen et al.,
    A first principles study of water dissociation on small copper clusters,
    Phys. Chem. Chem. Phys. 12 (2010) 9845–9851 ( abstract )
  202. Yixiong Yang, Jaime Evans, Jose A. Rodriguez, Michael G. White and Ping Liu,
    Fundamental studies of methanol synthesis from CO2 hydrogenation on Cu(111), Cu clusters, and Cu/ZnO(000-1),
    Phys. Chem. Chem. Phys. 12 (2010) 9909–9917 ( abstract )
  203. Jing Wang, Ying Liu and You-Cheng Li,
    Magnetic silicon fullerene,
    Phys. Chem. Chem. Phys. 12 (2010) 11428–11431 ( abstract )
  204. Peng Jin et al.,
    NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C2n (2n = 68, 78 and 80),
    Phys. Chem. Chem. Phys. 12 (2010) 12442–12449 ( abstract )
  205. Hongyu Zhang et al.,
    Orientation-selective unzipping of carbon nanotubes,
    Phys. Chem. Chem. Phys. 12 (2010) 13674–13680 ( abstract )
  206. Emilia Tang, Devis Di Tommaso and Nora H. de Leeuw,
    Accuracy of the microsolvation-continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution,
    Phys. Chem. Chem. Phys. 12 (2010) 13804–13815 ( abstract )
  207. Robert Turansky, Martin Konopka, Nikos L. Doltsinis, Ivan Stich and Dominik Marx,
    Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means,
    Phys. Chem. Chem. Phys. 12 (2010) 13922–13932 ( abstract )
  208. Robert Turansky, Martin Konopka, Nikos L. Doltsinis, Ivan Stich, Dominik Marx,
    Optical, Mechanical, and Opto-Mechanical Switching of Anchored Dithioazobenzene Bridges,
    ChemPhysChem 11 (2010) 345–348 ( abstract )
  209. Yumin Chen, Ke Deng, Xiaohui Qiu, and Chen Wang,
    Step-Mediated Anisotropic Adsorption and Condensation of tert-Butylamine on Cu(111),
    ChemPhysChem 11 (2010) 379–383 ( abstract )
  210. Michael Fischer, Frank Hoffmann, Michael Froba,
    New Microporous Materials for Acetylene Storage and C2H2/CO2 Separation: Insights from Molecular Simulations,
    ChemPhysChem 11 (2010) 2220–2229 ( abstract )
  211. Ajeet Singh, Moorthy Suresh and Bishwajit Ganguly,
    Probing the influence of electronic effects of organic additives on the morphology of sodium chloride crystals: a combined experimental and computational study,
    CrystEngComm 12 (2010) 4168–4175 ( abstract )
  212. Chira R. Bhattacharjee, Gobinda Das, Paritosh Mondal, N.V.S. Rao,
    Novel photoluminescent hemi-disclike liquid crystalline Zn(II) complexes of [N2O2] donor 4-alkoxy substituted salicyldimine Schiff base with aromatic spacer,
    Polyhedron 29 (2010) 3089–3096 ( abstract )
  213. Y. Li et al.,
    HRTEM and EELS study of aluminum nitride in nanostructured Al 5083/B4C processed via cryomilling,
    Acta Materialia 58 (2010) 1732–1740 ( abstract )
  214. J.A. Reyes-Retana, Ariel A. Valladares,
    Structural properties of amorphous selenium: An ab initio molecular-dynamics simulation,
    Computational Materials Science 47 (2010) 934–939 ( abstract )
  215. Yong-An Lv, Yan-Hong Cui, Yi-Zhi Xiang, Jian-Guo Wang, Xiao-Nian Li,
    Modulation of bonding between noble metal monomers and CNTs by B-, N-doping,
    Computational Materials Science 48 (2010) 621–625 ( abstract )
  216. Shaobin Tang and Zexing Cao,
    Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons,
    Computational Materials Science 48 (2010) 648–654 ( abstract )
  217. Xiaofeng Fan, Dan Bing, Jingyun Zhang, Zexiang Shen, Jer-Lai Kuo,
    Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set,
    Computational Materials Science 48 (2010) S170–S175 ( abstract )
  218. Hoang Nam Nhat and Nguyen Thuy Trang,
    Ground state of spin chain system by Density Functional Theory,
    Computational Materials Science 49 (2010) S348–S354 ( abstract )
  219. Meng Zhang et al.,
    Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag12 cage,
    Physica B: Condensed Matter 405 (2010) 642–648 ( abstract )
  220. Hongying Mao et al.,
    Adsorption geometry of tetracene on SiO2/Si (1 1 1) substrate with the balance of molecule-substrate and intermolecular interaction,
    Physica B: Condensed Matter 405 (2010) 990–995 ( abstract )
  221. D. W. Zhou, J. S. Liu, S. H. Xu, P. Peng,
    Thermal stability and elastic properties of Mg3Sb2 and Mg3Bi2 phases from first-principles calculations,
    Physica B: Condensed Matter 405 (2010) 2863–2868 ( abstract )
  222. Yong-An Lv et al.,
    The point-defect of carbon nanotubes anchoring Au nanoparticles,
    Physica E: Low-dimensional Systems and Nanostructures 42 (2010) 1746–1750 ( abstract )
  223. Zhao Guo, Bin Lu, Xue Jiang, Jijun Zhao, Rui-Hua Xie,
    Structural, electronic, and optical properties of medium-sized Lin clusters (n=20, 30, 40, 50) by density functional theory,
    Physica E: Low-dimensional Systems and Nanostructures 42 (2010) 1755–1762 ( abstract )
  224. Hongxia Chen, Daning Shi, Jingshan Qi, Baolin Wang,
    First-principles study on the structure, electronic, and magnetic properties of Mn-doped (ZnS)12 clusters,
    Physica E: Low-dimensional Systems and Nanostructures 43 (2010) 117–124 ( abstract )
  225. Hongyu Zhang, Xuejuan Zhang, Mingwen Zhao, Zhenhai Wang,
    Atomic-scale characterization of silicon diffusion on carbon nanotubes,
    Physica E: Low-dimensional Systems and Nanostructures 43 (2010) 610–613 ( abstract )
  226. Ayumu Sugiyama, Tatsuya Shimoda, Dam Hieu Chi,
    Ab initio study of the polymerisation of cyclopentasilane,
    Molecular Physics 108 (2010) 1649–1653 ( abstract )
  227. Zhen-Lan Fang, Jian-Gang He, Qiang Ju, Xiao-Yuan Wu and Can-Zhong Lu,
    Coordination polymer based on cyano: Synthesis, crystal structure, and fluorescence,
    Journal of Solid State Chemistry 183 (2010) 1615–1619 ( abstract )
  228. Yanlu Li et al.,
    Nitrogen vacancy and ferromagnetism in Cr-doped GaN: First-principles calculations,
    Journal of Solid State Chemistry 183 (2010) 2662–2668 ( abstract )
  229. Philippe F. Weck, Eunja Kim and Kenneth R. Czerwinski,
    First-principles study of the hexahalogenotechnetate(IV) ions TcX2-6 [X = Cl, Br],
    Chemical Physics Letters 487 (2010) 190–193 ( abstract )
  230. Shaodong Zhou, Xinzhi Chen and Chao Qian,
    Quantum chemical modeling of the epoxidation with hydrogen peroxide catalyzed by Mn(III): Mechanistic insight,
    Chemical Physics Letters 488 (2010) 44–49 ( abstract )
  231. Ajanta Deka, Ramesh Chandra Deka, Amarjyoti Choudhury,
    Adsorption of CO on gas phase and zeolite supported gold monomers: A computational study,
    Chemical Physics Letters 490 (2010) 184–188 ( abstract )
  232. Junfeng Zhang et al.,
    Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C82(OH)x (x = 1-24) from density function theory,
    Chemical Physics Letters 492 (2010) 68–70 ( abstract )
  233. Abir Bhattacharya et al.,
    Crystal structure and electronic properties of two nimesulide derivatives: A combined X-ray powder diffraction and quantum mechanical study,
    Chemical Physics Letters 493 (2010) 151–157 ( abstract )
  234. Shengli Zhang, Yonghong Zhang, Shiping Huang, Hui Liu, Huiping Tian,
    First-principles study of structural, electronic and vibrational properties of aluminum-doped silica nanotubes,
    Chemical Physics Letters 498 (2010) 172–177 ( abstract )
  235. Michael Pravica, Martin Galley, Eunja Kim, Philippe Weck, Zhenxian Liu,
    A far- and mid-infrared study of HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) under high pressure,
    Chemical Physics Letters 500 (2010) 28–34 ( abstract )
  236. Nabanita Saikia and Ramesh C. Deka,
    Theoretical study on pyrazinamide adsorption onto covalently functionalized (5,5) metallic single-walled carbon nanotube,
    Chemical Physics Letters 500 (2010) 65–70 ( abstract )
  237. Lu Wang, Jijun Zhao, Fengyu Li, Zhongfang Chen,
    Boron fullerenes with 32-56 atoms: Irregular cage configurations and electronic properties,
    Chemical Physics Letters 501 (2010) 16–19 ( abstract )
  238. David J Appelhans, Lincoln D Carr and Mark T Lusk,
    Embedded ribbons of graphene allotropes: an extended defect perspective,
    New Journal of Physics 12 (2010) 125006 ( abstract )
  239. Renjie Ji et al.,
    Protonated Amino Acid-Induced One-Handed Helicity of Polynorbornene Having Monoaza-18-crown-6 Pendants,
    Macromolecules 43 (2010) 8813–8820 ( abstract )
  240. C. S. Becquart, C. Domain, U. Sarkar, A. DeBacker, M. Hou,
    Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model,
    Journal of Nuclear Materials 403 (2010) 75–88 ( abstract )
  241. B.P. Uberuaga et al.,
    Implications of transmutation on the defect chemistry in crystalline waste forms,
    Nuclear Instruments and Methods in Physics Research Section B 268 (2010) 3261–3264 ( abstract )
  242. Ming Li et al.,
    Decomposition of Ethanol on Pd(111): A Density Functional Theory Study,
    Langmuir 26 (2010) 1879–1888 ( abstract )
  243. Min Dai, Jinhee Kwon, Mathew D. Halls, Roy G. Gordon and Yves J. Chabal,
    Surface and Interface Processes during Atomic Layer Deposition of Copper on Silicon Oxide,
    Langmuir 26 (2010) 3911–3917 ( abstract )
  244. James C. Russell et al.,
    Solubilized Derivatives of Perylenetetracarboxylic Dianhydride (PTCDA) Adsorbed on Highly Oriented Pyrolytic Graphite,
    Langmuir 26 (2010) 3972–3974 ( abstract )
  245. Jee-Gong Chang, Hsin-Tsung Chen, Shin-Pon Ju, Hui-Lung Chen, and Chi-Chuan Hwang,
    Role of Hydroxyl Groups in the NHx (x = 1-3) Adsorption on the TiO2 Anatase (101) Surface Determined by a First-Principles Study,
    Langmuir 26 (2010) 4813–4821 ( abstract )
  246. Dongpeng Yan et al.,
    Anionic Poly(p-Phenylenevinylene)/Layered Double Hydroxide Ordered Ultrathin Films with Multiple Quantum Well Structure: A Combined Experimental and Theoretical Study,
    Langmuir 26 (2010) 7007–7014 ( abstract )
  247. Peng Zhang, Haitao Wang, Huimin Liu and Min Li,
    Fluorescence-Enhanced Organogels and Mesomorphic Superstructure Based on Hydrazine Derivatives,
    Langmuir 26 (2010) 10183–10190 ( abstract )
  248. Houyu Zhu et al.,
    Decomposition of Methanthiol on Pt(111): A Density Functional Investigation,
    Langmuir 26 (2010) 12017–12025 ( abstract )
  249. Hui-Lung Chen et al.,
    Structural and electronic properties of CenO2n (n = 15) nanoparticles: A computational study,
    Journal of Molecular Structure 963 (2010) 2–8 ( abstract )
  250. Abir Bhattacharya, Kavitha Kankanala, Sarbani Pal and Alok K. Mukherjee,
    A nimesulide derivative with potential anti-inflammatory activity: Synthesis, X-ray powder structure analysis and DFT study,
    Journal of Molecular Structure 975 (2010) 40–46 ( abstract )
  251. J. Nowicka-Scheibe et al.,
    Structure and vibrational spectra of squaric acid complexes with 4,4'- and 5,5'-dimethyl-2,2'-bipyridine,
    Journal of Molecular Structure 976 (2010) 30–35 ( abstract )
  252. Gao-feng Zhao et al.,
    First-principles simulations of dissociated and molecular hydrogen adsorption on silicon oxide clusters,
    Journal of Molecular Structure: THEOCHEM 941 (2010) 71–77 ( abstract )
  253. Li-Xia Ling, Ri-Guang Zhang, Bao-Jun Wang, Ke-Chang Xie,
    DFT study on the sulfur migration during benzenethiol pyrolysis in coal,
    Journal of Molecular Structure: THEOCHEM 952 (2010) 31–35 ( abstract )
  254. Shu-Yu Huang, Zun Xie, Qing-Min Ma, Ying Liu, You-Cheng Li,
    Geometries, electronic structures, and magnetism of small BimCon clusters,
    Journal of Molecular Structure: THEOCHEM 953 (2010) 103–113 ( abstract )
  255. Renqing Lu, Nina Zhang, Yukun Lu, Bin Dong,
    The study on electronic density topology and bond character of amorphous alloy FenB2 (n = 14) clusters by density functional theory,
    Journal of Molecular Structure: THEOCHEM 953 (2010) 151–156 ( abstract )
  256. Jin Lv, Fu-Qiang Zhang, Jian-Feng Jia, Xiao-Hong Xu and Hai-Shun Wu,
    First-principles study of structural, electronic and magnetic properties of Co13-nMn (n = 1, 2, M = Mn, V and Al) clusters,
    Journal of Molecular Structure: THEOCHEM 955 (2010) 14–22 ( abstract )
  257. Fei Ma et al.,
    Adsorption of cysteine molecule on intrinsic and Pt-doped graphene: A first-principle study,
    Journal of Molecular Structure: THEOCHEM 955 (2010) 134–139 ( abstract )
  258. Ben-Fu Xu, Chuan-Lu Yang, Mei-Shan Wang and Xiao-Guang Ma,
    Structural, electronic, and magnetic properties of FenOm+ (n + m = 5) clusters,
    Journal of Molecular Structure: THEOCHEM 957 (2010) 26–30 ( abstract )
  259. YongBing Gu, Kai Tan, MengHai Lin,
    Surface binding on II-VI semiconductor nanoparticles: A theoretical study,
    Journal of Molecular Structure: THEOCHEM 961 (2010) 62–65 ( abstract )
  260. Li Yang, Stanley I. Sandler, Changjun Peng, Honglai Liu, and Ying Hu,
    Prediction of the Phase Behavior of Ionic Liquid Solutions,
    Industrial & Engineering Chemistry Research 49 (2010) 12596–12604 ( abstract )
  261. Pubalee Sarmah and Ramesh C. Deka,
    Anticancer activity of nucleoside analogues: A density functional theory based QSAR study,
    Journal of Molecular Modeling 16 (2010) 411–418 ( abstract )
  262. Riguang Zhang, Lixia Ling and Baojun Wang,
    Theoretical studies on reaction mechanism of H2 with COS ,
    Journal of Molecular Modeling 16 (2010) 1911–1917 ( abstract )
  263. Ajeet Singh, Anik Sen and Bishwajit Ganguly,
    First principle study towards the influence of Cd2+ on the morphology of sodium chloride,
    Journal of Molecular Graphics and Modelling 28 (2010) 413–419 ( abstract )
  264. Shu-Wei Tang et al.,
    Structural stability and electronic property of C68X4 (X = H, F, and Cl) fullerene compounds,
    Journal of Molecular Graphics and Modelling 28 (2010) 891–898 ( abstract )
  265. Michael Fischer, Frank Hoffmann and Michael Froba,
    Molecular simulation of hydrogen adsorption in metal-organic frameworks,
    Colloids and Surfaces A: Physicochemical and Engineering Aspects 357 (2010) 35–42 ( abstract )
  266. Young-A Son, Seon-Yeong Gwon, Sue-Yoen Lee and Sung-Hoon Kim,
    Synthesis and property of solvatochromic fluorophore based on D-π-A molecular system: 2-{[3-Cyano-4-(N-ethyl-N-(2-hydroxyethyl)amino)styryl]-5,5-dimethylfuran-2(5H)-ylidene}malononitrile dye,
    Spectrochimica Acta Part A 75 (2010) 225–229 ( abstract )
  267. Sheng Wang, Seon-Yeong Gwon and Sung-Hoon Kim,
    A highly selective and sensitive colorimetric chemosensor for Fe2+ based on fluoran dye,
    Spectrochimica Acta Part A 76 (2010) 293–296 ( abstract )
  268. Ning He, Hong-Bin Xie and Yi-Hong Ding,
    A theoretical study on the adsorption of an all-metal aromatic molecule Na2Al4 on MCM-22 zeolite,
    Microporous and Mesoporous Materials 130 (2010) 67–75 ( abstract )
  269. Ana G. Arevalo-Hidalgo, Juan A. Santana, Riqiang Fu, Yasuyuki Ishikawa, Arturo J. Hernandez-Maldonado,
    Separation of CO2 from light gas mixtures using nanoporous silicoaluminophosphate sorbents: Effect of multiple-step ion exchange and adsorption mechanism via computational studies,
    Microporous and Mesoporous Materials 130 (2010) 142–153 ( abstract )
  270. Hui Feng, Jing Ma and Zheng Hu,
    Nitrogen-doped carbon nanotubes functionalized by transition metal atoms: a density functional study,
    Journal of Materials Chemistry 20 (2010) 1702–1708 ( abstract )
  271. Nan Pan, Bing Wang, Xiaoping Wang and J. G. Hou,
    Manipulating and tailoring the properties of 0-D and 1-D nanomaterials,
    Journal of Materials Chemistry 20 (2010) 5567–5581 ( abstract )
  272. Youngil Park et al.,
    An aromatic imine group enhances the EL efficiency and carrier transport properties of highly efficient blue emitter for OLEDs,
    Journal of Materials Chemistry 20 (2010) 5930–5936 ( abstract )
  273. Yan Jiao, Aijun Du, Zhonghua Zhu, Victor Rudolph and Sean C. Smith,
    A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes,
    Journal of Materials Chemistry 20 (2010) 10426–10430 ( abstract )
  274. Tanja van Mourik et al.,
    A DFT study of uracil and 5-bromouracil in nanodroplets,
    Theoretical Chemistry Accounts 125 (2010) 233–244 ( abstract )
  275. Yan Shang et al.,
    Chemical functionalization of pyridine-like and porphyrin-like nitrogen-doped carbon (CNx) nanotubes with transition metal (TM) atoms: a theoretical study,
    Theoretical Chemistry Accounts 127 (2010) 727–733 ( abstract )
  276. Fei Yu, Shui-Xing Wu, Yun Geng, Guo-Chun Yang and Zhong-Min Su,
    Charge transport and luminescent properties of C6F5Cu(py) and their relationships with cuprophilic interactions: a density functional theory investigation,
    Theoretical Chemistry Accounts 127 (2010) 735–742 ( abstract )
  277. Tao Ni, Guang-Su Huang, Jing Zheng, Pin Gao and Meng-Meng Chen,
    Research on the crosslinking mechanism of polyacrylamide/resol using molecular simulation and X-ray photoelectron spectroscopy,
    Polymer Journal 42 (2010) 357–362 ( abstract )
  278. Malathi Jeyapandian et al.,
    New hybrid inorganicorganic polymer electrolytes based on Zr(O(CH2)3CH3)4, glycerol and EMIm-TFSI ionic liquid,
    Journal of Power Sources 195 (2010) 341–353 ( abstract )
  279. Ji Il Choi aand Seung Soon Jang,
    Structural and Electronic Properties of Sulfuric Acid-Doped Single-Walled Carbon Nanotube,
    Journal of Computational and Theoretical Nanoscience 7 (2010) 232–236 ( abstract )
  280. Flavio F. Contreras-Torres, Vladimir A. Basiuk, Elena V. Basiuk,
    Interaction Between NO2 and an Elongated Fullerene C60,
    Journal of Computational and Theoretical Nanoscience 7 (2010) 408–413 ( abstract )
  281. Yevgeniy Kolokoltsev, Oscar Amelines-Sarria, Taras Yu. Gromovoy, Vladimir A. Basiuk,
    Interaction of meso-Tetraphenylporphines with C60 Fullerene: Comparison of Several Density Functional Theory Functionals Implemented in DMol3 Module,
    Journal of Computational and Theoretical Nanoscience 7 (2010) 1095–1103 ( abstract )
  282. Oscar Amelines-Sarria, Yevgeniy Kolokoltsev, Vladimir A. Basiuk,
    Noncovalent 1:2 Complex of meso-Tetraphenylporphine with C60 Fullerene: A Density Functional Theory Study,
    Journal of Computational and Theoretical Nanoscience 7 (2010) 1996–2003 ( abstract )
  283. W. Liu, Q. Jiang,
    Density Functional Theory Study on Electric Field Induced Structure Variations, Binding and Catalytic Properties in Several Low-Dimensional Systems,
    Journal of Computational and Theoretical Nanoscience 7 (2010) 2225–2261 ( abstract )
  284. Vladimir A. Basiuk, Oscar Amelines-Sarria, and Yevgeniy Kolokoltsev,
    A Density Functional Theory Study of Porphyrin-Pyridine-Fullerene Triad ZnTPP.Py.C60,
    Journal of Computational and Theoretical Nanoscience 7 (2010) 2322–2330 ( abstract )
  285. Yi-Peng An, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma and De-Hua Wang,
    First-principles study of transport properties of endohedral Li@C20 metallofullerene,
    Current Applied Physics 10 (2010) 260–265 ( abstract )
  286. Sola Lee, Chang-Hun Seok, Youngil Park, Jongwook Park,
    Synthesis and electrochemical properties of bis(dipyrrinato)zinc complex derivatives,
    Current Applied Physics 10 (2010) e131–e134 ( abstract )
  287. Sung-Hoon Kim, Sue-Yoen Lee, Seon-Yeong Gwon, Young-A. Son and Jin-Seok Bae,
    Di-π-A solvatochromic charge transfer dyes containing a 2-cyanomethylene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuran acceptor,
    Dyes and Pigments 84 (2010) 169–175 ( abstract )
  288. Sung-Hoon Kim, Seon-Yeong Gwon, S. M. Burkinshaw, Young-A Son,
    The synthesis and proton-induced spectral switching of a novel azine dye and its boron complex,
    Dyes and Pigments 87 (2010) 268–271 ( abstract )
  289. X. Y. Cui, B. Delley, A. J. Freeman, C. Stampfl,
    Tunnel magnetoresistance in trilayer junctions from first principles: Cr δ-layer doped GaN/AlN/GaN (0 0 0 1),
    Journal of Magnetism and Magnetic Materials 322 (2010) 395–399 ( abstract )
  290. S. Ghosh, B. Sanyal and G. P. Das,
    Structural, electronic and magnetic properties of Cr-doped Cd12S12 clusters: A density functional investigation,
    Journal of Magnetism and Magnetic Materials 322 (2010) 734–742 ( abstract )
  291. Jianming Xie,
    First-principles study on the magnetism in ZnS-based diluted magnetic semiconductors,
    Journal of Magnetism and Magnetic Materials 322 (2010) L37–L41 ( abstract )
  292. Takayoshi Ishimoto et al.,
    Chemical Degradation Mechanism of Model Compound, CF3(CF2)3O(CF2)2OCF2SO3H, of PFSA Polymer by Attack of Hydroxyl Radical in PEMFCs,
    Journal of the Electrochemical Society 157 (2010) B1305–B1309 ( abstract )
  293. K. F. Khaled, Mohamed A. Amin and N. A. Al-Mobarak,
    On the corrosion inhibition and adsorption behaviour of some benzotriazole derivatives during copper corrosion in nitric acid solutions: a combined experimental and theoretical study,
    Journal of Applied Electrochemistry 40 (2010) 601–613 ( abstract )
  294. K. F. Khaled,
    Electrochemical behavior of nickel in nitric acid and its corrosion inhibition using some thiosemicarbazone derivatives,
    Electrochimica Acta 55 (2010) 5375–5383 ( abstract )
  295. K. F. Khaled,
    Studies of iron corrosion inhibition using chemical, electrochemical and computer simulation techniques,
    Electrochimica Acta 55 (2010) 6523–6532 ( abstract )
  296. Juan A. Santana and Yasuyuki Ishikawa,
    Interactions between interfacial water and CO adsorbed on Pt and Pt–Ru alloy surfaces under electrochemical conditions: Density-functional theory study,
    Electrochimica Acta 56 (2010) 945–952 ( abstract )
  297. Nnabuk O. Eddy, Stanislav R. Stoyanov and Eno E. Ebenso,
    Fluoroquinolones as Corrosion Inhibitors for Mild Steel in Acidic Medium; Experimental and Theoretical Studies,
    International Journal of Electrochemical Science 5 (2010) 1127–1150 ( article )
  298. X. J. Ye et al.,
    Experimental and theoretical studies on the magnetic property of carbon-doped ZnO,
    Physics Letters A 374 (2010) 496–500 ( abstract )
  299. C. Q. Qu et al.,
    Density functional theory study of the electronic and field emission properties of nitrogen- and boron-doped carbon nanocones,
    Physics Letters A 374 (2010) 782–787 ( abstract )
  300. Jian-Ning Ding et al.,
    The density functional calculations of InnSbn clusters (n≤16),
    Physics Letters A 374 (2010) 842–849 ( abstract )
  301. Xiaoqiu Wang, Baolin Wang, Lingli Tang, Linwei Sai, Jijun Zhao,
    What is atomic structures of (ZnO)34 magic cluster?
    Physics Letters A 374 (2010) 850–853 ( abstract )
  302. Hui-Yan Zhao et al.,
    Structural evolution of Aun (n=20–32) clusters: Lowest-lying structures and relativistic effects),
    Physics Letters A 374 (2010) 1033–1038 ( abstract )
  303. Z. H. Guo, X. H. Yan, Y. Xiao,
    Dissociation of methane on the surface of charged defective carbon nanotubes,
    Physics Letters A 374 (2010) 1534–1538 ( abstract )
  304. Jing Wang, Ying Liu, You-Cheng Li,
    Au@Sin: Growth behavior, stability and electronic structure,
    Physics Letters A 374 (2010) 2736–2742 ( abstract )
  305. Jingyun Gao et al.,
    First-principles study of the formation mechanisms of nitrogen molecule in annealed ZnO,
    Physics Letters A 374 (2010) 3546–3550 ( abstract )
  306. Hongxia Chen, Daning Shi, Jingshan Qi and Baolin Wang,
    Structure, electronic and magnetic properties of Cr-doped (ZnS)12 clusters: A first-principles study,
    Physics Letters A 374 (2010) 4133–4139 ( abstract )
  307. Aping Yang, Wei Fa and Jinming Dong,
    Geometrical structures and vibrational spectroscopy of medium-sized neutral Aun (n=17-26) clusters,
    Physics Letters A 374 (2010) 4506–4511 ( abstract )
  308. Xiaoxiong Wang,
    Deformation guided unzipping of nanotubes: A first-principles study,
    Physics Letters A 374 (2010) 4894–4898 ( abstract )
  309. Ye Chen, Jianhua Chen, Jin Guo,
    A DFT study on the effect of lattice impurities on the electronic structures and floatability of sphalerite,
    Minerals Engineering 23 (2010) 1120–1130 ( abstract )
  310. Fernando Ruette, Morella Sanchez, Olga Castellano, Humberto Soscun,
    Methodologies to analyze surface bonding properties using parametric and density functional methods,
    International Journal of Quantum Chemistry 110 (2010) 743–754 ( abstract )
  311. Abraham F. Jalbout,
    Endo[metallo] SWNT-amino acid interactions: A theoretical study,
    International Journal of Quantum Chemistry 110 (2010) 831–837 ( abstract )
  312. Aned De Leon, Abraham F. Jalbout, Vladimir A. Basiuk,
    [80]Fullerene-amino acid interactions: Theoretical insights,
    International Journal of Quantum Chemistry 110 (2010) 953–959 ( abstract )
  313. Fu-Yang Tian, Yuan-Xu Wang,
    Adjusting magnetic moments of Sc13 and Y13 clusters by doping different X atom (X = Na, Mg, Al, Si, P),
    International Journal of Quantum Chemistry 110 (2010) 1573–1582 ( abstract )
  314. Rahul Kar, Sourav Pal,
    Effect of solvents having different dielectric constants on reactivity: A conceptual DFT approach,
    International Journal of Quantum Chemistry 110 (2010) 1642–1647 ( abstract )
  315. A. Cruz-Torres, F. De L. Castillo-Alvarado, J. Ortiz-Lopez, J. S. Arellano,
    Hydrogen storage inside a toroidal carbon nanostructure C120: Density functional theory computer simulation,
    International Journal of Quantum Chemistry 110 (2010) 2495–2508 ( abstract )
  316. Q. L. Lu, J. He, Q. Q. Luo, J. G. Wan, G. H. Wang,
    Density functional study of structure and stability of AL7OH clusters,
    International Journal of Modern Physics B 24 (2010) 1253–1259 ( abstract )
  317. D. Liu, Q. Jiang,
    Surface relaxation induced stability of low-symmetric structures of Ag clusters,
    International Journal of Modern Physics B 24 (2010) 2756–2761 ( abstract )
  318. Jianguang Wang, Li Ma, Jijun Zhao,
    First-principles study of nanodiamond doped with B and N,
    International Journal of Modern Physics B 24 (2010) 6099–6106 ( abstract )
  319. Vannajan Sanghiran Lee et al.,
    Influence of metal cofactors and water on the catalytic mechanism of creatininase-creatinine in aqueous solution from molecular dynamics simulation and quantum study,
    Journal of Computer-Aided Molecular Design 24 (2010) 879–886 ( abstract )
  320. Li Aixiao et al.,
    Molecular modeling study of binding site selectivity of TQMP to G-quadruplex DNA,
    European Journal of Medicinal Chemistry 45 (2010) 983–991 ( abstract )
  321. Alvaro Mayoral et al.,
    Gold clusters showing pentagonal atomic arrays revealed by aberration-corrected scanning transmission electron microscopy,
    Chemical Communications 46 (2010) 8758–8760 ( abstract )
  322. Liang Yang, Gu-Qing Guo, Jian-Zhong Jiang, Lian-Yi Chen and Shi-Hao Wei,
    "Soft" atoms in Zr70Pd30 metal-metal amorphous alloy,
    Scripta Materialia 63 (2010) 883–886 ( abstract )
  323. Wei Su, Ping Qian, Ying Liu, Jiang Shen, Nan-Xian Chen,
    First principle calculations of yttrium-doped palladium clusters,
    Computer Physics Communications 181 (2010) 726–731 ( abstract )
  324. Vanessa K. Peterson et al.,
    Local Vibrational Mechanism for Negative Thermal Expansion: A Combined Neutron Scattering and First-Principles Study,
    Angewandte Chemie International Edition 49 (2010) 585–588 ( abstract )
  325. Shifeng Jin et al.,
    Stable Oxoborate with Edge-Sharing BO4 Tetrahedra Synthesized under Ambient Pressure,
    Angewandte Chemie International Edition 49 (2010) 4967–4970 ( abstract )
  326. Lifen Yang et al.,
    A MetalOrganic Framework as an Electrocatalyst for Ethanol Oxidation,
    Angewandte Chemie International Edition 49 (2010) 5348–5351 ( abstract )
  327. C. H. Yao et al.,
    Structures and electronic properties of stoichiometric hydrogenated aluminum clusters,
    The European Physical Journal D 57 (2010) 197–205 ( abstract )
  328. B. Song, Y. Yong, J. Hou and P. He,
    Density-functional study of SinCn (n = 10-15) clusters,
    The European Physical Journal D 59 (2010) 399–406 ( abstract )
  329. Chang Yeon Lee et al.,
    Remarkably Efficient Photocurrent Generation Based on a [60]Fullerene-Triosmium Cluster/Zn-Porphyrin/Boron-Dipyrrin Triad SAM,
    Chemistry - A European Journal 16 (2010) 5586–5599 ( abstract )
  330. Yi-Min Fang et al.,
    Facile Electrochemical Preparation of Ag Nanothorns and Their Growth Mechanism,
    Chemistry - A European Journal 16 (2010) 6766–6770 ( abstract )
  331. Manuel Villagran, Francesco Caruso, Miriam Rossi, Jose H. Zagal, Juan Costamagna,
    Substituent Effects on Structural, Electronic, and Redox Properties of Bis(N-alkyl-2-oxy-1-naphthaldiminato)copper(II) Complexes Revisited - Inequivalence in Solid- and Solution-State Structures by Electronic Spectroscopy and X-ray Diffraction Explained by DFT,
    European Journal of Inorganic Chemistry 9 (2010) 1373–1380 ( abstract )
  332. Young-Kyu Han, Kyoung Hoon Kim, Jong Chan Kim, Bo Keun Park, Joon T. Park,
    [60]Fullerene-Metal Cluster Complexes: Understanding Novel η1 and η2[6:5] Bonding Modes of Metallofullerenes,
    European Journal of Inorganic Chemistry 10 (2010) 1530–1535 ( abstract )
  333. Mohammed A. Amin, K.F. Khaled, Sahar A. Fadl-Allah,
    Testing validity of the Tafel extrapolation method for monitoring corrosion of cold rolled steel in HCl solutions Experimental and theoretical studies,
    Corrosion Science 52 (2010) 140–151 ( abstract )
  334. Mohammed A. Amin, K. F. Khaled, Q. Mohsen, H. A. Arida,
    A study of the inhibition of iron corrosion in HCl solutions by some amino acids,
    Corrosion Science 52 (2010) 1684–1695 ( abstract )
  335. E. E. Oguzie et al.,
    Adsorption and corrosion-inhibiting effect of Dacryodis edulis extract on low-carbon-steel corrosion in acidic media,
    Journal of Colloid and Interface Science 348 (2010) 283–292 ( abstract )
  336. K. F. Khaled,
    Corrosion control of copper in nitric acid solutions using some amino acids A combined experimental and theoretical study,
    Corrosion Science 52 (2010) 3225–3234 ( abstract )
  337. B. Tan et al.,
    Molecular Design And Properties Prediction Of Cyclotetramethylene Tetranitramine (Hmx) Derivatives With Amido Groups,
    Journal of Structural Chemistry 51 (2010) 616–621 ( abstract )
  338. Dimitrios Gournis et al.,
    A two-dimensional magnetic hybrid material based on intercalation of a cationic Prussian blue analog in montmorillonite nanoclay,
    Journal of Colloid and Interface Science 348 (2010) 393–401 ( abstract )
  339. Xue Jiang, Jijun Zhao, Chunqiang Zhuang, Bin Wen, Xin Jiang,
    Mechanical and electronic properties of ultrathin nanodiamonds under uniaxial compressions,
    Diamond and Related Materials 19 (2010) 21–25 ( abstract )
  340. Jing-xiang Zhao and Yi-hong Ding,
    Theoretical study of noncovalent functionalization of BN nanotubes by various aromatic molecules,
    Diamond and Related Materials 19 (2010) 1073–1077 ( abstract )
  341. Hongyu Zhang et al.,
    Diffusion and coalescence of vacancies and interstitials in graphite: A first-principles study,
    Diamond and Related Materials 19 (2010) 1240–1244 ( abstract )
  342. L. Qiao et al.,
    Effects of alkali metal adsorption on the structural and field emission properties of graphene,
    Diamond and Related Materials 19 (2010) 1377–1381 ( abstract )
  343. Cheng-Xian Lin, Mikhail Sekachev, Zhiyu Hu, Don Dareing,
    A computational DFT analysis of OH chemisorption on catalytic Pt(111) nanoparticles,
    Journal of Nanoparticle Research 12 (2010) 865–876 ( abstract )
  344. Hui-Lung Chen et al.,
    Electronic properties of a silicon carbide nanotube under uniaxial tensile strain: a density function theory study,
    Journal of Nanoparticle Research 12 (2010) 2919–2928 ( abstract )
  345. Fen Li, Jijun Zhao, Borje Johansson, Lixian Sun,
    Improving hydrogen storage properties of covalent organic frameworks by substitutional doping,
    International Journal of Hydrogen Energy 35 (2010) 266–271 ( abstract )
  346. Wenju Wang, Chunying Zhu, Yingyu Cao,
    DFT study on pathways of steam reforming of ethanol under cold plasma conditions for hydrogen generation,
    International Journal of Hydrogen Energy 35 (2010) 1951–1956 ( abstract )
  347. Meiyan Ni, Liangfeng Huang, Lingju Guo, Zhi Zeng,
    Hydrogen storage in Li-doped charged single-walled carbon nanotubes,
    International Journal of Hydrogen Energy 35 (2010) 3546–3549 ( abstract )
  348. Samad Ahadian, Ahmad Ranjbar, Hiroshi Mizuseki, Yoshiyuki Kawazoe,
    A novel computational approach to study proton transfer in perfluorosulfonic acid membranes,
    International Journal of Hydrogen Energy 35 (2010) 3648–3655 ( abstract )
  349. R. H. Howard, N. Theobald, M. Bochmann and J. A. Wright,
    1-[2-(2,6-Diisopropylanilino)-1-naphthyl]isoquinoline,
    Acta Crystallographica C 66 (2010) o310–o312 ( abstract )
  350. V. S. de Serrano et al.,
    X-ray structure of the metcyano form of dehaloperoxidase from Amphitrite ornata: evidence for photoreductive dissociation of the iron-cyanide bond,
    Acta Crystallographica D 66 (2010) 770–782 ( abstract )
  351. Sharif F. Zaman and Kevin J. Smith,
    A DFT study of the effect of K and SiO2 on syngas conversion to methane and methanol over an Mo6P3 cluster,
    Molecular Simulation 36 (2010) 118–126 ( abstract )
  352. Teeranan Nongnual, Somkiat Nokbin, Pipat Khongpracha, Philippe Anthony Bopp and Jumras Limtrakul,
    Density functional theory evidence for an electron hopping process in single-walled carbon nanotube-mediated redox reactions,
    Carbon 48 (2010) 1524–1530 ( abstract )
  353. K. Zhang, T. Han, H. L. Duan and J. Wang,
    A theoretical study of possible shape and phase changes of carbon nanotube crystals during contraction and expansion,
    Carbon 48 (2010) 2948–2952 ( abstract )
  354. Xian Jian et al.,
    Preparation of high purity helical carbon nanofibers by the catalytic decomposition of acetylene and their growth mechanism,
    Carbon 48 (2010) 4535–4541 ( abstract )
  355. Marisela Bello et al.,
    Modified cassava starches as corrosion inhibitors of carbon steel: An electrochemical and morphological approach,
    Carbohydrate Polymers 82 (2010) 561–568 ( abstract )
  356. K. H. He et al.,
    First principles study on the electronic structure and effect of vanadium doping of BN nanowires,
    Solid State Communications 150 (2010) 701–706 ( abstract )
  357. Qing-Min Ma, Zun Xie, Ying Liu and You-Cheng Li,
    The structures, binding energies and magnetic moments of CrC clusters,
    Solid State Communications 150 (2010) 1439–1444 ( abstract )
  358. Yuanyuan Sun et al.,
    First-principles studies of HF molecule adsorption on intrinsic graphene and Al-doped graphene,
    Solid State Communications 150 (2010) 1906–1910 ( abstract )
  359. Youngil Park et al.,
    New blue-violet emitters based on an indenopyrazine core for OLEDs: Effects of the position of m-terphenyl side group substitution on optical and electroluminescence properties,
    Organic Electronics 11 (2010) 864–871 ( abstract )
  360. Hyoung-Yun Oh, Chandramouli Kulshreshtha, Jang Hyuk Kwon, Seonghoon Lee,
    Triplet bipolar host materials for solution processed organic light-emitting devices,
    Organic Electronics 11 (2010) 1624–1630 ( abstract )
  361. A. Lee et al.,
    Theoretical study on phthalocyanine, pyrazinoporphyrazine and their complexation with Mg2+ and Zn2+,
    Molecular Simulation 36 (2010) 192–198 ( abstract )
  362. Ganga P. Dangi, Renjith S. Pillai, Rajesh S. Somani, Hari C. Bajaj, Raksh V. Jasra,
    A density functional theory study on the interaction of hydrogen molecule with MOF-177,
    Molecular Simulation 36 (2010) 373–381 ( abstract )
  363. Lei Wang, Deren Yang,
    Si60 fullerene-like cage passivated by F and Cl,
    Molecular Simulation 36 (2010) 493–495 ( abstract )
  364. Francesco Buonocore,
    First-principles investigation of the interaction of gold and palladium with armchair carbon nanotube,
    Molecular Simulation 36 (2010) 729–735 ( abstract )
  365. Young-Sung Kim, Sung-Hoon Kim, Young-A Son,
    Dye Chemosensing Effect and Characterization Based on Hydroxyl Anthracene and Naphthalene Moiety,
    Molecular Crystals and Liquid Crystals 519 (2010) 90–98 ( abstract )
  366. Sola Lee et al.,
    Enforced Effects of Side Group Substitution Position on Luminescence Properties; Synthesis of Bis(dipyrrinato)zinc Complex Derivatives,
    Molecular Crystals and Liquid Crystals 531 (2010) 65–72 ( abstract )
  367. Devis Di Tommaso and Nora H. de Leeuw,
    First Principles Simulations of the Structural and Dynamical Properties of Hydrated Metal Ions Me2+ and Solvated Metal Carbonates (Me = Ca, Mg, and Sr),
    Crystal Growth & Design 10 (2010) 4292–4302 ( abstract )
  368. Basab Chattopadhyay et al.,
    Supramolecular Architectures in 5,5'-Substituted Hydantoins: Crystal Structures and Hirshfeld Surface Analyses,
    Crystal Growth & Design 10 (2010) 4476–4484 ( abstract )
  369. Fuchuan Li et al.,
    Structure of Pleiotrophin- and Hepatocyte Growth Factor-binding Sulfated Hexasaccharide Determined by Biochemical and Computational Approaches,
    Journal of Biological Chemistry 285 (2010) 27673–27685 ( abstract )
  370. Jaesang Lee et al.,
    Stability of Water-Stable C60 Clusters to OH Radical Oxidation and Hydrated Electron Reduction,
    Environmental Science and Technology 44 (2010) 3786–3792 ( abstract )
  371. Brian P. Chaplin, Glenn Schrader and James Farrell,
    Electrochemical Destruction of N-Nitrosodimethylamine in Reverse Osmosis Concentrates using Boron-doped Diamond Film Electrodes,
    Environmental Science and Technology 44 (2010) 4264–4269 ( abstract )
  372. Yu Zhong et al.,
    Synthesis of high nitrogen doping of carbon nanotubes and modeling the stabilization of filled DAATO@CNTs (10,10) for nanoenergetic materials,
    Journal of Physics and Chemistry of Solids 71 (2010) 134–139 ( abstract )
  373. Yong Sun Won,Sung Soo Park,
    Density functional theory study on two-peak emission of Eu2+ activators in Sr2SiO4,
    Journal of Physics and Chemistry of Solids 71 (2010) 1742–1745 ( abstract )
  374. Lingling Wang and Wenkai Chen,
    Density functional theory for adsorption of HCHO on the FeO(100) surface,
    Journal of Natural Gas Chemistry 19 (2010) 21–24 ( abstract )
  375. Xiang-jun Kuang, Xin-qiang Wang and Gao-bin Liu,
    All-electron relativistic calculations on hydrogen atom adsorption onto small copper clusters,
    Transition Metal Chemistry 35 (2010) 841–850 ( abstract )
  376. Ting Ting Lin, Xiang Yang Liub and Chaobin He,
    A DFT study on poly(lactic acid) polymorphs,
    Polymer 51 (2010) 2779–2785 ( abstract )
  377. Kenneth Wong, Qing Hua Zeng, Ai Bing Yu,
    Electronic Structure of Bilayer (Fe, Ni) Metallic α-Al2O3(0001) Catalysts Towards CH4 Adsorption and Dissociation,
    Materials Science Forum 654-656 (2010) 2747–2750 ( abstract )
  378. Xiyuan Sun, Jiguang Du, Pengcheng Zhang and Gang Jiang,
    A Systemic DFT Study on Several 5d-Electron Element Dimers: Hf2, Ta2, Re2, W2, and Hg2,
    Journal of Cluster Science 21 (2010) 619–636 ( abstract )
  379. Sheng Wang, In-Jeong Hwang, Seon-Yeong Gwon and Sung-Hoon Kim,
    Ionochromism of Crystal Violet Lactone triggered by metal cations,
    Fibers and Polymers 11 (2010) 1198–1200 ( abstract )
  380. V.Yu. Kazimirov et al.,
    Atomic structure and lattice dynamics of Ni and Mg hydroxides,
    Solid State Ionics 181 (2010) 1764–1770 ( abstract )
  381. Tomaru Ogawa et al.,
    A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach,
    Japanese Journal of Applied Physics 49 (2010) 04DP11 ( abstract )
  382. Itaru Yamashita et al.,
    Development of Computational Method for Analysis of Carrier Transfer in Light-Emitting Polymers,
    Japanese Journal of Applied Physics 49 (2010) 04DK13 ( abstract )
  383. Zhi-Chang Liu et al.,
    Hydrogen-Bonding Induced Cooperative Effect on the Energy Transfer in Helical Polynorbornenes Appended with Porphyrin-Containing Amidic Alanine Linkers,
    Chemistry - An Asian Journal 5 (2010) 1425–1438 ( abstract )
  384. Renqing Lu and Nina Zhang,
    Study on electronic density topology of various cluster models of Mg/Al hydrotalcite by density functional theory,
    Journal of Natural Gas Chemistry 19 (2010) 179–184 ( abstract )
  385. Qingsong Zeng, Wenkai Chen, Yongfan Zhang, Wenxin Dai, Xin Guo,
    Density functional theory study of CO catalytic oxidation on Co2B2/TiO2 (110) surface,
    Journal of Natural Gas Chemistry 19 (2010) 300–306 ( abstract )
  386. Hujun Xie and Zexing Cao,
    Enzymatic Reduction of Nitrate to Nitrite: Insight from Density Functional Calculations,
    Organometallics 29 (2010) 436–441 ( abstract )
  387. Seiji Tsuzuki, Hideo Orita, Hisanori Ueki, Vadim A. Soloshonok,
    First principle lattice energy calculations for enantiopure and racemic crystals of α-(trifluoromethyl)lactic acid: Is self-disproportionation of enantiomers controlled by thermodynamic stability of crystals?
    Journal of Fluorine Chemistry 131 (2010) 461–466 ( abstract )
  388. Yun Jiang-Ni, Zhang Zhi-Yong, Yan Jun-Feng and Zhang Fu-Chun,
    First Principles Study of Adsorption and Reaction of CO on SrTiO3 (100) Surface: the Role of Surface Oxygen Vacancies,
    Chinese Physics Letters 27 (2010) 017101 ( abstract )
  389. Wang Xiao-Xiong, Li Hong-Nian and Yao Chang-Hong,
    Aggregation Behavior of Metal-Ethylene Complexes and Its Effect on Hydrogen Storage Capacity,
    Chinese Physics Letters 27 (2010) 026803 ( abstract )
  390. Wei Hong-Yuan, Xiong XiaoLing, Song Hong-Tao and Luo Shun-Zhong,
    A Density Functional Study of Atomic Carbon Adsorption on δ-Pu(111) Surface,
    Chinese Physics Letters 27 (2010) 097102 ( abstract )
  391. Tang Chun-Mei, Zhu Wei-Hua and Deng Kai-Ming,
    Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 (M = Sc-Ni),
    Chinese Physics B 19 (2010) 033604 ( abstract )
  392. Chen Zhen-Gang, Xie Zun, Li You-Cheng, Ma Qing-Min and Liu Ying,
    Stability of small NiTi bimetallic clusters studied by density functional theory,
    Chinese Physics B 19 (2010) 043102 ( abstract )
  393. Zhang Meng, Feng Xiao-Juan, Zhao Li-Xia, He Li-Ming and Luo You-Hua,
    Density-functional investigation of 3d, 4d, 5d impurity doped Au6 clusters,
    Chinese Physics B 19 (2010) 043103 ( abstract )
  394. Li Ying-Chun et al.,
    Geometrical, energetic and electronic properties of Aun-(C3H6O)m complexes (n = 3, 5, mn): A density functional theory study,
    Chinese Physics B 19 (2010) 083602 ( abstract )
  395. Lei Xue-Ling,
    Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters,
    Chinese Physics B 19 (2010) 107103 ( abstract )
  396. An Yi-Peng, Yang Chuan-Lu, Wang Mei-Shan, Ma Xiao-Guang and Wang De-Hua,
    Ab initio investigations of the charge transport properties of endohedral M@C20 (M = Na and K) metallofullerenes,
    Chinese Physics B 19 (2010) 113402 ( abstract )
  397. Chen Hang, Lei Xue-Ling, Liu Li-Ren, Liu Zhi-Feng and Zhu Heng-Jiang,
    Structures and electronic properties of Mo2nNn (n=1-5): a density functional study,
    Chinese Physics B 19 (2010) 123601 ( abstract )
  398. Binglei Song, Jianxi Zhao,
    Orientation of the Azobenzene Spacer of Carboxylic Methyl Ester Gemini Surfactants in Langmuir Monolayer,
    Chinese Journal of Chemistry 28 (2010) 189–192 ( abstract )
  399. Yang Ya-Li, Chen Wen-Kai, Guo Xin, Li Yi, Zhang Yong-Fan,
    Adsorption of NO on the M/c-ZrO2(110) (M = Ru, Rh) Surface: A Density Functional Theory Study,
    Chinese Journal of Structural Chemistry 29 (2010) 1021–1028 ( article )
  400. Yin Gai-Yu, Ding Kai-Ning, Li Jun-Qian,
    The First-principles Calculations of H2S Adsorption and Decomposition on the ZnO (0001) Surface,
    Chinese Journal of Structural Chemistry 29 (2010) 1139–1146 ( article )
  401. Wang Yi-Wei, Li Lai-Cai, Wang Xin, Tian An-Min,
    Theoretical Study on the Adsorption and Decomposition of Methanol over the Pt-Mo(111)/C Surface,
    Chinese Journal of Structural Chemistry 29 (2010) 1159–1168 ( article )
  402. Hui-li Fan, Shu-lai Lei, Jing Huang and Qun-xiang Li,
    First-principles Study of Single Tin-phthalocyanine Molecule on Ag(111) Surface,
    Chinese Journal of Chemical Physics 23 (2010) 565–569 ( article )
  403. Xiaofeng Fan, Zexuan Zhu, Lei Liu, Zexiang Shen, Jer-Lai Kuo,
    Theoretical Study on Structural Stability of Alloy Cages: A Case of Silicon-Doped Heterofullerenes,
    Communications in Computational Physics 8 (2010) 289–303 ( abstract )
  404. Li Xue-Liang, Chen Jie-Jie, Luo Mei, Chen Xiang-Ying, Li Pei-Pei,
    Quantum Chemical Calculation of Hydroxyalkyl Ammonium Functionalized Ionic Liquids for Absorbing SO2,
    Acta Physico-Chimica Sinica 26 (2010) 1364–1372 ( article )
  405. Qun Jing et al.,
    Structural, Electronic and Magnetic Properties of the GenEu (n=1-13) Clusters,
    Acta Physico-Chimica Sinica 26 (2010) 2519–2514 ( article )
  406. Jian-hua Chen, Yu-qiong Li, and Qiu-rong Long,
    Molecular structures and activity of organic depressants for marmatite, jamesonite and pyrite flotation,
    Transactions of Nonferrous Metals Society of China 20 (2010) 1993–1999 ( abstract )
  407. A.N. Morales-Duarte and J.H. Pacheco-Sanchez,
    Bonding of water to copper atom at an almost random interaction,
    Revista Mexicana de Fisica 56 (2010) 69–73 ( article )
  408. Francesco Caruso et al.,
    Taurolidine Antiadhesive Properties on Interaction with E. coli; Its Transformation in Biological Environment and Interaction with Bacteria Cell Wall,
    PLOS One 5 (2010) e8927 ( abstract )
  409. Yumi Nishiyama et al.,
    Geranyl Derivatives of Isoquinoline Alkaloids Show Increased Biological Activities,
    Heterocycles 81 (2010) 1193–1229 ( abstract )
  410. D. W. Zhou, J. S. Liu, S. H. Xu, G. Y. Chen,
    First principles study on the improved dehydrogenating properties of MgH2 systems with metal fluorides,
    Materials Science-Poland 28 (2010) 229–243 ( article )
  411. J. Zhang, Y. N. Huang, C. G. Long, D. W. Zhou, J. S. Liu,
    Density functional study of Mg2FeH6 complex hydride,
    Materials Science-Poland 28 (2010) 357–366 ( article )
  412. Tadashi Takenaka, Hajime Haneda, Kazumi Kato, Masasuke Takata and Kazuo Shinozaki,
    B-O Bond Character and Microwave Dielectric Properties of (1-x)CaTiO3-xCa(Zn1/3Nb2/3)O3 Perovskite Ceramics,
    Key Engineering Materials 421-422 (2010) 69–72 ( abstract )
  413. Jun Cai, Guiqin Li, Chongyu Wang, Zhiyong Xie,
    Structure of Graphene, and Mechanical and Bonding Characteristics of Single Wall Carbon Nanotube by Linear Scaling Quantum Mechanical Method,
    J. Mater. Sci. Technol. 26 (2010) 614–618 ( abstract )
  414. Emilia Tang, Devis Di Tommaso, Nora H. de Leeuw,
    An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses,
    Advanced Engineering Materials 12 (2010) B331–B338 ( abstract )
  415. Guangfu Luo, Jing Lu, Jing Liu, Wai-Ning Mei, P. A. Dowben,
    Insights into the local electronic structure of semiconducting boron carbides in the vicinity of transition metal dopants,
    Materials Science and Engineering: B 175 (2010) 1–8 ( abstract )

Browse By:

Materials Studio Search Tool Tops 15,000 References

Want to see if your material has been studied using BIOVIA Materials Studio? Now you can search over 15,000 indexed references in the Materials Studio reference database. Type in any material or topic you are working on to see if others have studied it using Materials Studio.

START YOUR SEARCH

How to Innovate faster: A materials science webinar series