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 - 2012

  1. Dinh Loc Duong et al.,
    Probing graphene grain boundaries with optical microscopy,
    Nature 490 (2012) 235–242 ( abstract )
  2. Ruge Quhe et al.,
    Tunable and sizable band gap of single-layer graphene sandwiched between hexagonal boron nitride,
    NPG Asia Materials 4 (2012) e6 ( abstract )
  3. Rui Qin, Chun-Hai Wang, Wenjun Zhu, and Yalin Zhang,
    First-principles calculations of mechanical and electronic properties of silicene under strain,
    AIP Advances 2 (2012) 022159 ( abstract )
  4. Xuemei Zhang et al.,
    One plus Two: Supramolecular Coordination in a Nano-Reactor on Surface,
    Scientific Reports 2 (2012) 742 ( abstract )
  5. Ruge Quhe et al.,
    Tunable and sizable band gap in silicene by surface adsorption,
    Scientific Reports 2 (2012) 853 ( abstract )
  6. Renjith P Johnson et al.,
    Poly(L-histidine)-tagged 5-aminolevulinic acid prodrugs: new photosensitizing precursors of protoporphyrin IX for photodynamic colon cancer therapy,
    International Journal of Nanomedicine 7 (2012) 2497–2512 ( abstract )
  7. Min Kan, Jian Zhou, Yawei Li, and Qiang Sun,
    Using carbon chains to mediate magnetic coupling in zigzag graphene nanoribbons,
    Applied Physics Letters 100 (2012) 173106 ( abstract )
  8. L. Adamska, R. Addou, M. Batzill, and I. I. Oleynik,
    Atomic and electronic structure of graphene/Sn-Ni(111) and graphene/Sn-Cu(111) surface alloy interfaces,
    Applied Physics Letters 101 (2012) 051602 ( abstract )
  9. Zhi Yang et al.,
    The spin-filter capability and spin-reversal effect of multidecker iron-borazine sandwich cluster,
    Applied Physics Letters 101 (2012) 102405 ( abstract )
  10. Hua Hao, XiaoHong Zheng, LingLing Song, RuiNing Wang, and Zhi Zeng,
    Electrostatic Spin Crossover in a Molecular Junction of a Single-Molecule Magnet Fe2,
    Physical Review Letters 108 (2012) 017202 ( abstract )
  11. Zhiping Wang, Jinxiang Liu, Meng Zhang, Robert I. Cukier, and Yuxiang Bu,
    Solvation and Evolution Dynamics of an Excess Electron in Supercritical CO2,
    Physical Review Letters 108 (2012) 207601 ( abstract )
  12. E. Razzoli et al.,
    Bulk Electronic Structure of Superconducting LaRu2P2 Single Crystals Measured by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy,
    Physical Review Letters 108 (2012) 257005 ( abstract )
  13. Nguyen Anh Tuan,
    Geometric structure, electronic structure, and spin transition of several FeII spin-crossover molecules,
    Journal of Applied Physics 111 (2012) 07D101 ( abstract )
  14. Yanzong Wang et al.,
    Tunable deformation and electronic properties of single-walled ZnO nanotubes under a transverse electric field,
    Journal of Applied Physics 111 (2012) 073704 ( abstract )
  15. Yongliang Yong, Bin Song, Kai Liu, and Pimo He,
    Stability and magnetism of tetracyanoethylene adsorbed on substitutionally doped graphene,
    Journal of Applied Physics 111 (2012) 083713 ( abstract )
  16. M. H. N. Assadi, R. K. Zheng, S. Li, and S. R. Ringer,
    First-principles investigation of electrical and magnetic properties of ZnO based diluted magnetic semiconductors codoped with H,
    Journal of Applied Physics 111 (2012) 113901 ( abstract )
  17. Hongyu Zhang et al.,
    Ultra-high hydrogen storage capacity of Li-decorated graphyne: A first-principles prediction,
    Journal of Applied Physics 112 (2012) 084305 ( abstract )
  18. Guihua Li et al.,
    Adsorption and diffusion of gold adatoms on boron nitride nanoribbons: A first-principles study,
    Journal of Applied Physics 112 (2012) 104305 ( abstract )
  19. Fei Sun, Jianxin Zhang and Yun Tian,
    Site preference of refractory elements in γ'-Ni3Al alloyed with Ru,
    Philosophical Magazine Letters 92 (2012) 487–494 ( abstract )
  20. Min Kan et al.,
    Tuning magnetic properties of graphene nanoribbons with topological line defects: From antiferromagnetic to ferromagnetic,
    Physical Review B 85 (2012) 155450 ( abstract )
  21. Li Li et al.,
    Magnetism of Co-doped ZnO epitaxially grown on a ZnO substrate,
    Physical Review B 85 (2012) 174430 ( abstract )
  22. B. D. Fulcher, X. Y. Cui, B. Delley, and C. Stampfl,
    Hardness analysis of cubic metal mononitrides from first principles,
    Physical Review B 85 (2012) 184106 ( abstract )
  23. Lyudmyla Adamska, You Lin, Andrew J. Ross, Matthias Batzill, and Ivan I. Oleynik,
    Atomic and electronic structure of simple metal/graphene and complex metal/graphene/metal interfaces,
    Physical Review B 85 (2012) 195443 ( abstract )
  24. X. F. Chen, J. S. Lian, and Q. Jiang,
    Band-gap modulation in hydrogenated graphene/boron nitride heterostructures: The role of heterogeneous interface,
    Physical Review B 86 (2012) 125437 ( abstract )
  25. M. Wu, A. K. Kandalam, G. L. Gutsev, and P. Jena,
    Origin of the anomalous magnetic behavior of the Fe13+ cluster,
    Physical Review B 86 (2012) 174410 ( abstract )
  26. A. M. Silva et al.,
    Optical absorption and DFT calculations in L-aspartic acid anhydrous crystals: Charge carrier effective masses point to semiconducting behavior,
    Physical Review B 86 (2012) 195201 ( abstract )
  27. L. Weston, X. Y. Cui, B. Delley, and C. Stampfl,
    Band offsets and polarization effects in wurtzite ZnO/Mg0.25Zn0.75O superlattices from first principles,
    Physical Review B 86 (2012) 205322 ( abstract )
  28. Zhao Qian et al.,
    C60-mediated hydrogen desorption in Li-N-H systems,
    Nanotechnology 23 (2012) 485406 ( abstract )
  29. Xiuling Li, Xiaojun Wu, Xiao Cheng Zeng, and Jinlong Yang,
    Band-Gap Engineering via Tailored Line Defects in Boron-Nitride Nanoribbons, Sheets, and Nanotubes,
    ACS Nano 6 (2012) 4104–4112 ( abstract )
  30. Xin Jian et al.,
    Gas-Induced Formation of Cu Nanoparticle as Catalyst for High-Purity Straight and Helical Carbon Nanofibers,
    ACS Nano 6 (2012) 8611–8619 ( abstract )
  31. Huashan Li, Mark T. Lusk, Reuben T. Collins, and Zhigang Wu,
    Optimal Size Regime for Oxidation-Resistant Silicon Quantum Dots,
    ACS Nano 6 (2012) 9690–9699 ( abstract )
  32. Zeyuan Ni et al.,
    Tunable Bandgap in Silicene and Germanene,
    Nano Letters 12 (2012) 113–118 ( abstract )
  33. Menghao Wu, Yi Gao, Zhenyu Zhang and Xiao Cheng Zeng,
    Edge-decorated graphene nanoribbons by scandium as hydrogen storage media,
    Nanoscale 4 (2012) 915–920 ( abstract )
  34. Shengli Zhang, Yonghong Zhang, Shiping Huang and Chunru Wang,
    Theoretical investigations of sp-sp2 hybridized zero-dimensional fullerenynes,
    Nanoscale 4 (2012) 2839–2842 ( abstract )
  35. Chengyong Xu et al.,
    Giant magnetoresistance in silicene nanoribbons,
    Nanoscale 4 (2012) 3111–3117 ( abstract )
  36. Qiye Zheng et al.,
    Structural and electronic properties of bilayer and trilayer graphdiyne,
    Nanoscale 4 (2012) 3990–3996 ( abstract )
  37. Jaehoon Jung, Sunwoo Kang and Young-Kyu Han,
    Ligand effects on the stability of thiol-stabilized gold nanoclusters: Au25(SR)18-, Au38(SR)24, and Au102(SR)44,
    Nanoscale 4 (2012) 4206–4210 ( abstract )
  38. Taehun Lee, Bernard Delley, Catherine Stampfl and Aloysius Soon,
    Environment-dependent nanomorphology of TiN: the influence of surface vacancies,
    Nanoscale 4 (2012) 5183–5188 ( abstract )
  39. Wee Boon Tan, Jin Hongmei, Shuo-Wang Yang and Guo Qin Xu,
    Boratabenzene-vanadium sandwich molecular wire and its properties,
    Nanoscale 4 (2012) 7557–7562 ( abstract )
  40. Yangyang Wang et al.,
    Half-metallic silicene and germanene nanoribbons: Towards high-performance spintronics device,
    Nano 7 (2012) 1250037 ( abstract )
  41. Michael Mananghaya, Emmanuel Rodulfo, Gil Nonato Santos, Al Rey Villagracia, and Alvin Noe Ladines,
    Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms,
    Journal of Nanomaterials 2012 (2012) 104891 ( abstract )
  42. Yaozhong Zhang et al.,
    Doping of vanadium to nanocrystalline diamond films by hot filament chemical vapor deposition,
    Nanoscale Research Letters 7 (2012) 441 ( abstract )
  43. Maojie Xu et al.,
    Spontaneous formation of graphene-like stripes on high-index diamond C(331) surface,
    Nanoscale Research Letters 7 (2012) 460 ( abstract )
  44. Oleksandr S. Bushuyev et al.,
    Ionic Polymers as a New Structural Motif for High-Energy-Density Materials,
    J. Am. Chem. Soc. 134 (2012) 1422–1425 ( abstract )
  45. Hyun You Kim, Hyuck Mo Lee, and Graeme Henkelman,
    CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles,
    J. Am. Chem. Soc. 134 (2012) 1560–1570 ( abstract )
  46. Yong Pei et al.,
    Interlocked Catenane-Like Structure Predicted in Au24(SR)20: Implication to Structural Evolution of Thiolated Gold Clusters from Homoleptic Gold(I) Thiolates to Core-Stacked Nanoparticles,
    J. Am. Chem. Soc. 134 (2012) 3015–3024 ( abstract )
  47. Lucie Routaboul et al.,
    Altering the Static Dipole on Surfaces through Chemistry: Molecular Films of Zwitterionic Quinonoids,
    J. Am. Chem. Soc. 134 (2012) 8494–8506 ( abstract )
  48. Fei Yao et al.,
    Diffusion Mechanism of Lithium Ion through Basal Plane of Layered Graphene,
    J. Am. Chem. Soc. 134 (2012) 8646–8654 ( abstract )
  49. Yafei Li, Fengyu Li, and Zhongfang Chen,
    Graphane/Fluorographene Bilayer: Considerable C-H...F-C Hydrogen Bonding and Effective Band Structure Engineering,
    J. Am. Chem. Soc. 134 (2012) 11269–11275 ( abstract )
  50. Satoru Sato et al.,
    Tunable Charge-Transport Properties of Ih-C80 Endohedral Metallofullerenes: Investigation of La2@C80, Sc3N@C80, and Sc3C2@C80,
    J. Am. Chem. Soc. 134 (2012) 11681–11686 ( abstract )
  51. Biao Zhou et al.,
    Single-Component Molecular Conductor [Cu(dmdt)2] with Three-Dimensionally Arranged Magnetic Moments Exhibiting a Coupled Electric and Magnetic Transition,
    J. Am. Chem. Soc. 134 (2012) 12724–12731 ( abstract )
  52. Menghao Wu, J. D. Burton, Evgeny Y. Tsymbal, Xiao Cheng Zeng, and Puru Jena,
    Multiferroic Materials Based on Organic Transition-Metal Molecular Nanowires,
    J. Am. Chem. Soc. 134 (2012) 14423–14429 ( abstract )
  53. Anita M. Owczarzak, Maciej Kubicki, Nikolaos Kourkoumelis and Sotiris K. Hadjikakou,
    Stabilization of poly-iodides: structural influences of the cationic disulfides of 2-mercapto-3,4,5,6-tetrahydro-pyrimidine and 2-mercatpo-pyrimidine,
    RSC Advances 2 (2012) 2856–2867 ( abstract )
  54. Nilton F. Frazao et al.,
    Four-level levodopa adsorption on C60 fullerene for transdermal and oral administration: a computational study,
    RSC Advances 2 (2012) 8306–8322 ( abstract )
  55. Qingsen Meng et al.,
    DFT and DRIFTS studies of the oxidative carbonylation of methanol over γ-Cu2Cl(OH)3: the influence of Cl,
    RSC Advances 2 (2012) 8752–8761 ( abstract )
  56. Shun-li Yue and Hong Zhang,
    First principles study on magnetic and electronic properties with rare-earth atoms doped SWCNTs,
    Frontiers of Physics 7 (2012) 353–359 ( abstract )
  57. B. Kiran et al.,
    (PbS)32: A baby crystal,
    Journal of Chemical Physics 136 (2012) 024317 ( abstract )
  58. Huashan Li, Zhibin Lin, Zhigang Wu, and Mark T. Lusk,
    First principles analysis of the initial oxidation of Si(001) and Si(111) surfaces terminated with H and CH3,
    Journal of Chemical Physics 136 (2012) 064507 ( abstract )
  59. Fengyu Li et al.,
    B80 and B clusters: Remarkable stability of the core-shell structures established by validated density functionals,
    Journal of Chemical Physics 136 (2012) 074302 ( abstract )
  60. Yiliang Liu, Yawen Hua, Ming Jiang, Gang Jiang, and Jun Chen,
    Theoretical study of the geometries and dissociation energies of molecular water on neutral aluminum clusters Aln (n = 2-25),
    Journal of Chemical Physics 136 (2012) 084703 ( abstract )
  61. Wenchao Li et al.,
    Trapping of excess electrons at the microhydrated protonated amino groups in proteins,
    Journal of Chemical Physics 136 (2012) 105101 ( abstract )
  62. Alexander V. Gavrilenko, Carl E. Bonner, and Vladimir I. Gavrilenko,
    Ethanol adsorption on the Si (111) surface: First principles study,
    Journal of Chemical Physics 136 (2012) 114703 ( abstract )
  63. Shun Yu et al.,
    Inhomogeneous charge transfer within monolayer zinc phthalocyanine absorbed on TiO2(110),
    Journal of Chemical Physics 136 (2012) 154703 ( abstract )
  64. Lingli Tang, Yan Su, Yuan Liu, Jijun Zhao, and Ruifeng Qiu,
    Nonstandard cages in the formation process of methane clathrate: Stability, structure, and spectroscopic implications from first-principles,
    Journal of Chemical Physics 136 (2012) 224508 ( abstract )
  65. P. Zhang, L. Tian, Z. P. Zhang, G. Shao, and J. C. Li,
    Investigation of the hydrogen bonding in ice Ih by first-principles density function methods,
    Journal of Chemical Physics 137 (2012) 044504 ( abstract )
  66. B. Kiran et al.,
    Al6H18: A baby crystal of γ-AlH3,
    Journal of Chemical Physics 137 (2012) 134303 ( abstract )
  67. Qian Xu, Tao Yang, Sheng-Tao Li, and Xiang Zhao,
    Surface electrostatic potential transformation of nanodiamond induced by graphitization,
    Journal of Chemical Physics 137 (2012) 154702 ( abstract )
  68. Tingting Zhang, Liyan Zhu, Qisheng Wu, Shuo-Wang Yang, and Jinlan Wang,
    Structures and magnetism of multinuclear vanadium-pentacene sandwich clusters and their 1D molecular wires,
    Journal of Chemical Physics 137 (2012) 164309 ( abstract )
  69. Matthew Weston, Karsten Handrup, Thomas J. Reade, Neil R. Champness, and James N. O'Shea,
    Experimental observation of sub-femtosecond charge transfer in a model water splitting dye-sensitized solar cell,
    Journal of Chemical Physics 137 (2012) 224706 ( abstract )
  70. Yafei Li, Dihua Wu, Zhen Zhou, Carlos R. Cabrera, and Zhongfang Chen,
    Enhanced Li Adsorption and Diffusion on MoS2 Zigzag Nanoribbons by Edge Effects: A Computational Study,
    J. Phys. Chem. Lett. 3 (2012) 2221–2227 ( abstract )
  71. Yi Gao, Nan Shao, Rulong Zhou, Guiling Zhang and Xiao Cheng Zeng,
    [CTi72+]: Heptacoordinate Carbon Motif?,
    J. Phys. Chem. Lett. 3 (2012) 2264–2268 ( abstract )
  72. Yanbiao Wang, Guangfen Wu, Jinli Du, Mingli Yang, and Jinlan Wang,
    Comparative ab Initio Study of CO Adsorption on Scn and ScnO (n = 2-13) Clusters,
    J. Phys. Chem. A 116 (2012) 93–97 ( abstract )
  73. Meng Zhang, Hongyu Zhang, Lina Zhao, Yan Li, and Youhua Luo,
    Low-Energy Isomer Identification, Structural Evolution, and Magnetic Properties in Manganese-Doped Gold Clusters MnAun (n = 1-16),
    J. Phys. Chem. A 116 (2012) 1493–1502 ( abstract )
  74. Flavio F. Contreras-Torres, Elena V. Basiuk, Vladimir A. Basiuk, Victor Meza-Laguna, and Taras Yu. Gromovoy,
    Nanostructured Diamine-Fullerene Derivatives: Computational Density Functional Theory Study and Experimental Evidence for their Formation via Gas-Phase Functionalization,
    J. Phys. Chem. A 116 (2012) 1663–1676 ( abstract )
  75. Gordon J. Kearley et al.,
    Methyl Dynamics Flattens Barrier to Proton Transfer in Crystalline Tetraacetylethane,
    J. Phys. Chem. A 116 (2012) 2283–2291 ( abstract )
  76. Kacper Druzbicki et al.,
    Complex Vibrational Analysis of an Antiferroelectric Liquid Crystal Based on Solid-State Oriented Quantum Chemical Calculations and Experimental Molecular Spectroscopy,
    J. Phys. Chem. A 116 (2012) 7809–7821 ( abstract )
  77. H. K. Yuan, H. Chen, A. L. Kuang, B. Wu and J. Z. Wang,
    Structural and Magnetic Properties of Small 4d Transition Metal Clusters: Role of Spin-Orbit Coupling,
    J. Phys. Chem. A 116 (2012) 11673–11684 ( abstract )
  78. Qiang Wang et al.,
    Reactive Sites for Chiral Selective Growth of Single-Walled Carbon Nanotubes: A DFT Study of Ni55-Cn Complexes,
    J. Phys. Chem. A 116 (2012) 11709–11717 ( abstract )
  79. Tingting Lin, Xiang-Yang Liu, and Chaobin He,
    Calculation of Infrared/Raman Spectra and Dielectric Properties of Various Crystalline Poly(lactic acid)s by Density Functional Perturbation Theory (DFPT) Method,
    J. Phys. Chem. B 116 (2012) 1524–1535 ( abstract )
  80. Stefan Franzen et al.,
    Nonphotochemical Base-Catalyzed Hydroxylation of 2,6-Dichloroquinone by H2O2 Occurs by a Radical Mechanism,
    J. Phys. Chem. B 116 (2012) 1666–1676 ( abstract )
  81. Stefan Franzen, Derek Brown, and John Gaff,
    A Resonance Raman Enhancement Mechanism for Axial Vibrational Modes in the Pyridine Adduct of Myoglobin Proximal Cavity Mutant (H93G),
    J. Phys. Chem. B 116 (2012) 10514–10521 ( abstract )
  82. Junjie Zhao et al.,
    The Role of the Distal Histidine in H2O2 Activation and Heme Protection in both Peroxidase and Globin Functions,
    J. Phys. Chem. B 116 (2012) 12065–12077 ( abstract )
  83. ntonino Famulari et al.,
    A Solid State Density Functional Study of Crystalline Thiophene-Based Oligomers and Polymers,
    J. Phys. Chem. B 116 (2012) 14504–14509 ( abstract )
  84. Yixiong Yang, Michael G. White, and Ping Liu,
    Theoretical Study of Methanol Synthesis from CO2 Hydrogenation on Metal-Doped Cu(111) Surfaces,
    J. Phys. Chem. C 116 (2012) 248–256 ( abstract )
  85. Alina Osnis, Chaim N. Sukenik, and Dan T. Major,
    Structure of Carboxyl-Acid-Terminated Self-Assembled Monolayers from Molecular Dynamics Simulations and Hybrid Quantum Mechanics-Molecular Mechanics Vibrational Normal-Mode Analysis,
    J. Phys. Chem. C 116 (2012) 770–782 ( abstract )
  86. Bo Han et al.,
    On the Mechanisms of SiO2 Thin-Film Growth by the Full Atomic Layer Deposition Process Using Bis(t-butylamino)silane on the Hydroxylated SiO2(001) Surface,
    J. Phys. Chem. C 116 (2012) 947–952 ( abstract )
  87. Eduardo Cuervo Reyes, Adam Slabon-Turski, Christian Mensing, and Reinhard Nesper,
    Spin-Glass Behavior and Electronic Structure of LiEu2Si3,
    J. Phys. Chem. C 116 (2012) 1158–1164 ( abstract )
  88. Xiao Wang and K. M. Liew,
    Density Functional Study of Fluorinated Single-Walled Silicon Carbide Nanotubes,
    J. Phys. Chem. C 116 (2012) 1702–1708 ( abstract )
  89. Yunqi Sui, Ke Tao, Qing Tian, and Kang Sun,
    Interaction Between Y3+ and Oleate Ions for the Cubic-to-Hexagonal Phase Transformation of NaYF4 Nanocrystals,
    J. Phys. Chem. C 116 (2012) 1732–1739 ( abstract )
  90. Eduardo Cuervo Reyes and Reinhard Nesper,
    Electronic Structure and Properties of the Alkaline Earth Monosilicides,
    J. Phys. Chem. C 116 (2012) 2536–2542 ( abstract )
  91. Cristina Iuga, C. Ignacio Sainz-Diaz, and Annik Vivier-Bunge,
    Interaction Energies and Spectroscopic Effects in the Adsorption of Formic Acid on Mineral Aerosol Surface Models,
    J. Phys. Chem. C 116 (2012) 2904–2914 ( abstract )
  92. Chenghua Sun and Sean C. Smith,
    Strong Interaction between Gold and Anatase TiO2(001) Predicted by First Principle Studies,
    J. Phys. Chem. C 116 (2012) 3524–3531 ( abstract )
  93. S. Bhattacharya, A. Bhattacharya, and G. P. Das,
    Anti-Kubas Type Interaction in Hydrogen Storage on a Li Decorated BHNH Sheet: A First-Principles Based Study,
    J. Phys. Chem. C 116 (2012) 3840–3844 ( abstract )
  94. Ping-Han Tsai et al.,
    Immobilization of Na Ions for Substantial Power Factor Enhancement: Site-Specific Defect Engineering in Na0.8CoO2,
    J. Phys. Chem. C 116 (2012) 4324–4329 ( abstract )
  95. E. L. de Oliveira, E. L. Albuquerque, J. S. de Sousa, G. A. Farias, and F. M. Peeters,
    Configuration-Interaction Excitonic Absorption in Small Si/Ge and Ge/Si Core/Shell Nanocrystals,
    J. Phys. Chem. C 116 (2012) 4399–4407 ( abstract )
  96. Wen-guang Liu, Guang-hui Chen, Xiao-chun Huang, Di Wu, and Yun-peng Yu,
    DFT Studies on the Interaction of an Open-Ended Single-Walled Aluminum Nitride Nanotube (AlNNT) with Gas Molecules,
    J. Phys. Chem. C 116 (2012) 4957–4964 ( abstract )
  97. Xing Wei et al.,
    Bimetallic Au-Pd Alloy Catalysts for N2O Decomposition: Effects of Surface Structures on Catalytic Activity,
    J. Phys. Chem. C 116 (2012) 6222–6232 ( abstract )
  98. Marlies Hankel, Yan Jiao, Aijun Du, Stephen K. Gray and Sean C. Smith,
    Asymmetrically Decorated, Doped Porous Graphene As an Effective Membrane for Hydrogen Isotope Separation,
    J. Phys. Chem. C 116 (2012) 6672–6676 ( abstract )
  99. Mahsa Zokaie, Unni Olsbye, Karl Petter Lillerud, and Ole Swang,
    Stabilization of Silicon Islands in Silicoaluminophosphates by Proton Redistribution,
    J. Phys. Chem. C 116 (2012) 7255–7259 ( abstract )
  100. X. H. Zhou, Y. Huang, X. S. Chen, and W. Lu,
    External Electric Field Modulation of Structural Configurations and Electronic Properties of Gold Dimers on Graphene,
    J. Phys. Chem. C 116 (2012) 7393–7398 ( abstract )
  101. Shaobin Tang and Zexing Cao,
    Adsorption and Dissociation of Ammonia on Graphene Oxides: A First-Principles Study,
    J. Phys. Chem. C 116 (2012) 8778–8791 ( abstract )
  102. Zhancheng Li et al.,
    Graphene Thickness Control via Gas-Phase Dynamics in Chemical Vapor Deposition,
    J. Phys. Chem. C 116 (2012) 10557–10562 ( abstract )
  103. Menghao Wu, Yong Pei, Jun Dai, Hui Li, and Xiao Cheng Zeng,
    Tri-Wing Graphene Nano-Paddle-Wheel with a Single-File Metal Joint: Formation of Multi-Planar Tetracoordinated-Carbon (ptC) Strips,
    J. Phys. Chem. C 116 (2012) 11378–11385 ( abstract )
  104. Dina F. Mukhamedzyanova, Nina K. Ratmanova, Daria A. Pichugina, and Nikolay E. Kuz'menko,
    A Structural and Stability Evaluation of Au12 from an Isolated Cluster to the Deposited Material,
    J. Phys. Chem. C 116 (2012) 11507–11518 ( abstract )
  105. Gloria A. E. Oxford and Anne M. Chaka,
    Structure and Stability of Hydrated β-MnO2 Surfaces,
    J. Phys. Chem. C 116 (2012) 11589–11605 ( abstract )
  106. Takuya Kuwahara, Hiroshi Ito, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo,
    Development of Crystal Growth Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Silicon Chemical Vapor Deposition Processes,
    J. Phys. Chem. C 116 (2012) 12525–12531 ( abstract )
  107. G. Brunetto et al.,
    Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene,
    J. Phys. Chem. C 116 (2012) 12810–12813 ( abstract )
  108. Kusum K. Bania and Ramesh C. Deka,
    Experimental and Theoretical Evidence for Encapsulation and Tethering of 1,10-Phenanthroline Complexes of Fe, Cu, and Zn in Zeolite-Y,
    J. Phys. Chem. C 116 (2012) 14295–14310 ( abstract )
  109. Hongyu Zhang et al.,
    Tunable Hydrogen Separation in sp-sp2 Hybridized Carbon Membranes: A First-Principles Prediction,
    J. Phys. Chem. C 116 (2012) 16634–16638 ( abstract )
  110. Yang Liu, Jing Liu, Ming Chang, and Chuguang Zheng,
    Effect of Functionalized Linker on CO2 Binding in Zeolitic Imidazolate Frameworks: Density Functional Theory Study,
    J. Phys. Chem. C 116 (2012) 16985–16991 ( abstract )
  111. Sippakorn Wannakao, Teeranan Nongnual, Pipat Khongpracha, Thana Maihom, and Jumras Limtrakul,
    Reaction Mechanisms for CO Catalytic Oxidation by N2O on Fe-Embedded Graphene,
    J. Phys. Chem. C 116 (2012) 16992–16998 ( abstract )
  112. P. Zhang, X. F. Chen, J. S. Lian, and Q. Jiang,
    Structural Selectivity of CO Oxidation on Fe/N/C Catalysts,
    J. Phys. Chem. C 116 (2012) 17572–17579 ( abstract )
  113. Ryo Eguchi, Sayaka Uchida, and Noritaka Mizuno,
    Highly Selective Sorption and Separation of CO2 from a Gas Mixture of CO2 and CH4 at Room Temperature by a Zeolitic Organic-Inorganic Ionic Crystal and Investigation of the Interaction with CO2,
    J. Phys. Chem. C 116 (2012) 18105–18110 ( abstract )
  114. Matthew Weston, Thomas J. Reade, Karsten Handrup, Neil R. Champness, and James N. O'Shea,
    Adsorption of Dipyrrin-Based Dye Complexes on a Rutile TiO2(110) Surface,
    J. Phys. Chem. C 116 (2012) 18184–18192 ( abstract )
  115. Q. G. Jiang, Z. M. Ao, D. W. Chu, and Q. Jiang,
    Reversible Transition of Graphene from Hydrophobic to Hydrophilic in the Presence of an Electric Field,
    J. Phys. Chem. C 116 (2012) 19321–19326 ( abstract )
  116. Hui Hu, Hua Hou, and Baoshan Wang,
    Molecular Dynamics Simulations of Ice Growth from Supercooled Water When Both Electric and Magnetic Fields Are Applied,
    J. Phys. Chem. C 116 (2012) 19773–19780 ( abstract )
  117. Teng Zhang et al.,
    Adsorption and Catalytic Activation of O2 Molecule on the Surface of Au-Doped Graphene under an External Electric Field,
    J. Phys. Chem. C 116 (2012) 19918–19924 ( abstract )
  118. E. H. Song, J. M. Yan, J. S. Lian, and Q. Jiang,
    External Electric Field Catalyzed N2O Decomposition on Mn-Embedded Graphene,
    J. Phys. Chem. C 116 (2012) 20342–20348 ( abstract )
  119. Qihang Liu et al.,
    Tuning Electronic Structure of Bilayer MoS2 by Vertical Electric Field: A First-Principles Investigation,
    J. Phys. Chem. C 116 (2012) 21556–21562 ( abstract )
  120. L. Tskipuri, Q. Shao, and J. Reutt-Robey,
    Molecular Ordering in PCBM-Au(111) Interface Formation,
    J. Phys. Chem. C 116 (2012) 21874–21879 ( abstract )
  121. Riguang Zhang, Hongyan Liu, Baojun Wang, and Lixia Ling,
    Insights into the Preference of CO2 Formation from HCOOH Decomposition on Pd Surface: A Theoretical Study,
    J. Phys. Chem. C 116 (2012) 22266–22280 ( abstract )
  122. Guo-Ping Gao, Shi-Hao Wei, and Xiang-Mei Duan,
    Catalytic Reduction of SO2 by CO over PtlAum(CO)n: A First-Principles Investigation,
    J. Phys. Chem. C 116 (2012) 24930–24934 ( abstract )
  123. Ping Liu,
    Understanding the Behavior of TiO2(110)-Supported Pd7 Cluster: A Density Functional Study,
    J. Phys. Chem. C 116 (2012) 25337–25343 ( abstract )
  124. Yan-Yan Chen, Mei Dong, Jianguo Wang and Haijun Jiao,
    Mechanisms and Energies of Water Gas Shift Reaction on Fe-, Co-, and Ni-Promoted MoS2 Catalysts,
    J. Phys. Chem. C 116 (2012) 25368–25375 ( abstract )
  125. Supawadee Namuangruk et al.,
    D-D-π-A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation,
    J. Phys. Chem. C 116 (2012) 25653–25663 ( abstract )
  126. Chenghua Sun and Debra J. Searles,
    Lithium Storage on Graphdiyne Predicted by DFT Calculations,
    J. Phys. Chem. C 116 (2012) 26222–26226 ( abstract )
  127. Michael Fischer and Robert G. Bell,
    Influence of Zeolite Topology on CO2/N2 Separation Behavior: Force-Field Simulations Using a DFT-Derived Charge Model,
    J. Phys. Chem. C 116 (2012) 26449–26463 ( abstract )
  128. Xiao Wang and K. M. Liew,
    Density Functional Study of Interaction of Lithium with Pristine and Stone-Wales-Defective Single-Walled Silicon Carbide Nanotubes,
    J. Phys. Chem. C 116 (2012) 26888–26897 ( abstract )
  129. Jessica A Carr, Hong Wang, Anuji Abraham, Terry Gullion, and James P. Lewis,
    L-Cysteine Interaction with Au55 Nanoparticle,
    J. Phys. Chem. C 116 (2012) 25816–25823 ( abstract )
  130. Francesco Caruso et al.,
    Theory Structure, Synthesis, and Spectroscopic Characterization, in Vitro Antitumor Activity, and DNA Docking Studies of (p-Cymene)Ru(curcuminato)chloro,
    Journal of Medicinal Chemistry 55 (2012) 1072–1081 ( abstract )
  131. Yihan Ma et al.,
    Susceptible electron spin adhering to an yttrium cluster inside an azafullerene C79N,
    Chemical Communications 48 (2012) 11570–11572 ( abstract )
  132. Roner F. da Costa et al.,
    Explaining statin inhibition effectiveness of HMG-CoA reductase by quantum biochemistry computations,
    Physical Chemistry Chemical Physics 14 (2012) 1389–1398 ( abstract )
  133. Z. M. Ao, A. D. Hernandez-Nieves, F. M. Peeters and S. Li,
    The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene,
    Physical Chemistry Chemical Physics 14 (2012) 1463–1467 ( abstract )
  134. Ren-Qin Zhang, Chang-Eun Kim, Bernard Delley, Catherine Stampfl and Aloysius Soon,
    A first-principles study of ultrathin nanofilms of MgO-supported TiN,
    Physical Chemistry Chemical Physics 14 (2012) 2462–2467 ( abstract )
  135. Fengyun Chen et al.,
    Interactions in different domains of truxenone supramolecular assembly on Au(111),
    Physical Chemistry Chemical Physics 14 (2012) 3980–3986 ( abstract )
  136. Ying Xie, Haitao Yu, Hongxing Zhang and Honggang Fu,
    Tuning the band gaps and work functions via topology and carbon concentration: a first-principles investigation of Cx(BN)y compounds,
    Physical Chemistry Chemical Physics 14 (2012) 4391–4397 ( abstract )
  137. Jie-Jie Chen, Wen-Wei Li, Xue-Liang Li and Han-Qing Yu,
    Carbon dioxide capture by aminoalkyl imidazolium-based ionic liquid: a computational investigation,
    Physical Chemistry Chemical Physics 14 (2012) 4589–4596 ( abstract )
  138. Yu Zhao, Xiaojun Wu, Jinlong Yang and Xiao Cheng Zeng,
    Oxidation of a two-dimensional hexagonal boron nitride monolayer: a first-principles study,
    Physical Chemistry Chemical Physics 14 (2012) 5545–5550 ( abstract )
  139. Prasenjit Kar et al.,
    Photosensitization of nanoparticulate TiO2 using a Re(I)-polypyridyl complex: studies on interfacial electron transfer in the ultrafast time domain,
    Physical Chemistry Chemical Physics 14 (2012) 8192–8198 ( abstract )
  140. P. Zhang, J. S. Lian and Q. Jiang,
    Potential dependent and structural selectivity of the oxygen reduction reaction on nitrogen-doped carbon nanotubes: a density functional theory study,
    Physical Chemistry Chemical Physics 14 (2012) 11715–11723 ( abstract )
  141. Dianyong Tang et al.,
    CO oxidation catalyzed by silver nanoclusters: mechanism and effects of charge,
    Physical Chemistry Chemical Physics 14 (2012) 12829–12837 ( abstract )
  142. Boran Han, Xiaohua Chen, Jing Zhao and Yuxiang Bu,
    A peptide loop and an α-helix N-terminal serving as alternative electron hopping relays in proteins,
    Physical Chemistry Chemical Physics 14 (2012) 15849–15859 ( abstract )
  143. Basab Chattopadhyay, Soumen Ghosh, Swastik Mondal, Monika Mukherjee and Alok K. Mukherjee,
    Structural study of three o-hydroxyacetophenone derivatives using X-ray powder diffraction: interplay of weak intermolecular interactions,
    CrystEngComm 14 (2012) 837–846 ( abstract )
  144. Dipak K. Hazra, Alok K. Mukherjee, Madeleine Helliwell and Monika Mukherjee,
    Topological features and electronic structure of 4-chloro-1H-pyrrolo[2,3-b]pyridine: experimental charge density analysis and DFT studies,
    CrystEngComm 14 (2012) 993–1000 ( abstract )
  145. Jagadeesh Babu Nanubolu, Balasubramanian Sridhar, V. S. Phani Babu, Bharatham Jagadeesh and Krishnan Ravikumar,
    Sixth polymorph of aripiprazole - an antipsychotic drug,
    CrystEngComm 14 (2012) 4677–4685 ( abstract )
  146. Kentaro Hayashi et al.,
    Fate of methanol molecule sandwiched between hydrogen-terminated diamond-like carbon films by tribochemical reactions: tight-binding quantum chemical molecular dynamics study,
    Faraday Discussions 156 (2012) 137–146 ( abstract )
  147. Kai Feng et al.,
    NaGe3P3: a new ternary germanium phosphide featuring an unusual [Ge3P7] ring,
    Dalton Transactions 41 (2012) 484–489 ( abstract )
  148. Hsin-Yi Tiffany Chen, Devis Di Tommaso, Graeme Hogarth and C. Richard A. Catlow,
    The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes,
    Dalton Transactions 41 (2012) 1867–1877 ( abstract )
  149. Taishan Wang et al.,
    Preparation and ESR study of Sc3C2@C80 bis-addition fulleropyrrolidines,
    Dalton Transactions 41 (2012) 2567–2570 ( abstract )
  150. Ian Dance,
    Ramifications of C-centering rather than N-centering of the active site FeMo-co of the enzyme nitrogenase,
    Dalton Transactions 41 (2012) 4859–4865 ( abstract )
  151. Shanshan Zhao et al.,
    Theoretical study on the charge transport property of Pt(CNtBu)2(CN)2 nanowires induced by Pt...Pt interactions,
    Dalton Transactions 41 (2012) 7272–7277 ( abstract )
  152. Moushumi Sarma, Vikash Kumar, Aswini Kalita, Ramesh C. Deka and Biplab Mondal,
    Nitric oxide reactivity of copper(II) complexes of bidentate amine ligands: effect of chelate ring size on the stability of a [CuII-NO] intermediate,
    Dalton Transactions 41 (2012) 9543–9552 ( abstract )
  153. Jian-Ke Sun et al.,
    Charge-distribution-related regioisomerism of photoresponsive metal-organic polymeric chains,
    Dalton Transactions 41 (2012) 13441–13446 ( abstract )
  154. Panvika Pannopard et al.,
    Structures, Energetics and Reaction Mechanisms of Nitrous Oxide on Transition-Metal-Doped and -Undoped Single-Wall Carbon Nanotubes,
    ChemPhysChem 13 (2012) 583–587 ( abstract )
  155. Dongpeng Yan, Gareth O. Lloyd, Amit Delori, William Jones, Xue Duan,
    Tuning Fluorescent Molecules by Inclusion in a Metal-Organic Framework: An Experimental and Computational Study,
    ChemPlusChem 13 (2012) 1112–1118 ( abstract )
  156. Sayaka Uchida et al.,
    Selective Sorption of Olefins by Halogen-Substituted Macrocation-Polyoxometalate Porous Ionic Crystals,
    Chemistry of Materials 24 (2012) 325–330 ( abstract )
  157. Luca Lamagna et al.,
    Mechanisms for Substrate-Enhanced Growth during the Early Stages of Atomic Layer Deposition of Alumina onto Silicon Nitride Surfaces,
    Chemistry of Materials 24 (2012) 1080–1090 ( abstract )
  158. Feirong Kang et al.,
    Effect of Particle Size and Morphology on the Dehydration Mechanism of a Non-Stoichiometric Hydrate,
    Crystal Growth & Design 12 (2012) 60–74 ( abstract )
  159. Uday Das, Basab Chattopadhyay, Monika Mukherjee, and Alok K. Mukherjee,
    Structure Analysis of Molecular Compounds with Z' = 2 Using Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its Derivatives,
    Crystal Growth & Design 12 (2012) 466–474 ( abstract )
  160. Wen-Qiang Hu, Yong-Fang Shi, and Li-Ming Wu,
    Synthesis and Shape Control of Ag8SnS6 Submicropyramids with High Surface Energy,
    Crystal Growth & Design 12 (2012) 3458–3464 ( abstract )
  161. Yang Li et al.,
    Initial Hydrogenations of Pyridine on MoP(001): A Density Functional Study,
    Langmuir 28 (2012) 3129–3137 ( abstract )
  162. Michael Fischer, Jose R. B. Gomes, Michael Froba, and Miguel Jorge,
    Modeling Adsorption in Metal-Organic Frameworks with Open Metal Sites: Propane/Propylene Separations,
    Langmuir 28 (2012) 8537–8549 ( abstract )
  163. Zhi Yang et al.,
    Density functional theory studies of Nb-benzene and Nb-borazine sandwich clusters and molecular wires,
    Journal of Physics B 45 (2012) 025102 ( abstract )
  164. Y B Jia, G L Zhuang and J G Wang,
    Electric field induced silicon carbide nanotubes: a promising gas sensor for detecting SO2,
    Journal of Physics D 45 (2012) 065305 ( abstract )
  165. Mayra Gonzalez, Jacques Rieumont, Francois Figueras, Patricia Quintana,
    Drug-matrix interactions in nanostructured materials containing fluoxetine using sol-gel titanium oxide as a matrix,
    Journal of Materials Research 26 (2012) 2871–2876 ( abstract )
  166. Satoru Sato et al.,
    A Co-Crystal Composed of the Paramagnetic Endohedral Metallofullerene La@C82 and a Nickel Porphyrin with High Electron Mobility,
    Angewandte Chemie International Edition 51 (2012) 1589–1591 ( abstract )
  167. Anik Sen, Bishwajit Ganguly,
    Is Dual Morphology of Rock-Salt Crystals Possible with a Single Additive? The Answer Is Yes, with Barbituric Acid,
    Angewandte Chemie International Edition 51 (2012) 11279–11283 ( abstract )
  168. Adam Slabon et al.,
    Synthesis, Crystal, and Electronic Structure of the New Ternary Zintl Phase Eu2-xMg2-yGe3 (x= 0.1; y= 0.5),
    Zeitschrift fur anorganische und allgemeine Chemie 638 (2012) 1417–1423 ( abstract )
  169. Inga Schellenberg et al.,
    The Zintl Phases Eu3Mg5Si5 and Eu3Mg5Ge5,
    Zeitschrift fur anorganische und allgemeine Chemie 638 (2012) 1976–1985 ( abstract )
  170. Dana E. Gheorghe, Alexander P. Litvinchuk, Angela Moeller,
    Crystal Structure and Vibrational Properties of a Sodium Oxoferrate(II) Hydroxide, Na5[FeO3][OH],
    Zeitschrift fur anorganische und allgemeine Chemie 638 (2012) 2087–2092 ( abstract )
  171. Jun Zhang et al.,
    Monolayered adatom aggregation induced by metallofullerene molecules on Cu(100),
    Surface Science 606 (2012) 78–82 ( abstract )
  172. Bin Liu, Mark T. Lusk, James F. Ely,
    Reactive molecular dynamic simulations of hydrocarbon dissociations on Ni(111) surfaces,
    Surface Science 606 (2012) 615–623 ( abstract )
  173. Xue-Rong Shi, Sheng-Guang Wang, Jia Hu, Zhangfeng Qin, Jianguo Wang,
    Theoretical studies on chemisorption of oxygen on βMo2C catalyst and its surface oxidation,
    Surface Science 606 (2012) 1187–1194 ( abstract )
  174. Huichao Yao et al.,
    A periodic DFT study of ammonia adsorption on the V2O5 (001), V2O5 (010) and V2O5 (100) surfaces: Lewis versus Bronsted acid sites,
    Surface Science 606 (2012) 1739–1748 ( abstract )
  175. R.A. Rehman et al.,
    Adsorption behavior of iron phthalocyanine at the initial stage on Cu(100) surface,
    Surface Science 606 (2012) 1749–1754 ( abstract )
  176. Jun Zhou et al.,
    Density functional theory study on oxygen adsorption in LaSrCoO4: An extended cathode material for solid oxide fuel cells,
    Applied Surface Science 258 (2012) 3133–3138 ( abstract )
  177. Zhifeng Yan et al.,
    Adsorption of NO on MoO3 (0 1 0) surface with different location of terminal oxygen vacancy defects: A density functional theory study,
    Applied Surface Science 258 (2012) 3163–3167 ( abstract )
  178. Zhijun Zuo, Wei Huang, Peide Han,
    A DFT study the solvent effects of H2 adsorption on Cu(h k l) surface,
    Applied Surface Science 258 (2012) 3364–3367 ( abstract )
  179. Lizhi Wang,
    Adsorption of formaldehyde (HCOH) molecule on the SiC sheet: A first-principles study,
    Applied Surface Science 258 (2012) 6688–6691 ( abstract )
  180. Ping He, Jiang Wu, Xiumin Jiang, Weiguo Pan, Jianxing Ren,
    Effect of SO3 on elemental mercury adsorption on a carbonaceous surface,
    Applied Surface Science 258 (2012) 8853–8860 ( abstract )
  181. Zhen-Zhen Qiu, Yang-Xin Yu, Jian-Guo Mi,
    Adsorption of carbon monoxide on Ag(I)-ZSM-5 zeolite: An ab initio density functional theory study,
    Applied Surface Science 258 (2012) 9629–9635 ( abstract )
  182. Shengli Zhang, Yonghong Zhang, Shiping Huang, Peng Wang, Huiping Tian,
    Mechanistic investigations on the adsorption of thiophene over Zn3NiO4 bimetallic oxide cluster,
    Applied Surface Science 258 (2012) 10148–10153 ( abstract )
  183. Xuejun Qi, Xin Guo, Chuguang Zheng,
    Density functional study the interaction of oxygen molecule with defect sites of graphene,
    Applied Surface Science 259 (2012) 195–200 ( abstract )
  184. Zhi-Jun Zuo, Pei-De Han, Zhe Li, Jian-Shui Hu, Wei Huang,
    Can methanol be synthesized from CO by direct hydrogenation over Cu/ZnO catalysts?
    Applied Surface Science 261 (2012) 640–646 ( abstract )
  185. Kusum K. Bania, Dipsikha Bharali, B. Viswanathan, and Ramesh C. Deka,
    Enhanced Catalytic Activity of Zeolite Encapsulated Fe(III)-Schiff-Base Complexes for Oxidative Coupling of 2-Napthol,
    Inorganic Chemistry 51 (2012) 1657–1674 ( abstract )
  186. Chuanbao Chen et al.,
    Titanium/Yttrium Mixed Metal Nitride Clusterfullerene TiY2N@C80: Synthesis, Isolation, and Effect of the Group-III Metal,
    Inorganic Chemistry 51 (2012) 3039–3045 ( abstract )
  187. G. W. Chinthaka Silva et al.,
    Synthesis and Characterization of Th2N2(NH) Isomorphous to Th2N3,
    Inorganic Chemistry 51 (2012) 3332–3340 ( abstract )
  188. Dana E. Gheorghe, Alexander P. Litvinchuk, and Angela Moller,
    Electronic Excitations and Lattice Dynamics of Coordinatively "Unsaturated" Complex Transition Metal Compounds,
    Inorganic Chemistry 51 (2012) 5822–5830 ( abstract )
  189. Juan M. Garcia et al.,
    Synthesis and Characterization of Rhodium Complexes with Phosphine-Stabilized Germylenes,
    Inorganic Chemistry 51 (2012) 8187–8193 ( abstract )
  190. C.U. Santiago-Cortes, L.M. Mejia-Mendoza, R.M. Valladares, A. Valladares, Ariel A. Valladares,
    Computational alternatives to generate amorphous nanoporous structures using ab initio molecular dynamics,
    Journal of Non-Crystalline Solids 358 (2012) 596–603 ( abstract )
  191. Y. H. Liu et al.,
    Study on the transformation from NaCl-type Na2TiO3 to layered titanate,
    Journal of Physics and Chemistry of Solids 73 (2012) 402–406 ( abstract )
  192. Kajornsak Faungnawakij et al.,
    Sr-Mg Mixed Oxides as Biodiesel Production Catalysts,
    ChemCatChem 4 (2012) 209–216 ( abstract )
  193. Hui-Yuan Wang et al.,
    Strong strain hardening ability in an as-cast Mg-3Al-3Sn alloy,
    Materials Chemistry and Physics 132 (2012) 248–252 ( abstract )
  194. Xian-Kai Chen, Lu-Yi Zou, Jing-Fu Guo and Ai-Min Ren,
    An efficient strategy for designing n-type organic semiconductor materials - introducing a six-membered imide ring into aromatic diimides,
    Journal of Materials Chemistry 22 (2012) 6471–6484 ( abstract )
  195. Young Soo Kwon et al.,
    Chemical compatibility between a hole conductor and organic dye enhances the photovoltaic performance of solid-state dye-sensitized solar cells,
    Journal of Materials Chemistry 22 (2012) 8641–8648 ( abstract )
  196. Jing-xiang Zhao, Yuan-yuan Yu, Yu Bai, Bin Lu and Bing-xing Wang,
    Chemical functionalization of BN graphene with the metal-arene group: a theoretical study,
    Journal of Materials Chemistry 22 (2012) 9343–9350 ( abstract )
  197. Jian-Ke Sun et al.,
    Solvent- and anion-controlled photochromism of viologen-based metal-organic hybrid materials,
    Journal of Materials Chemistry 22 (2012) 12212–12219 ( abstract )
  198. Rocktotpal Konwarh et al.,
    Lycopene coupled 'trifoliate' polyaniline nanofibers as multi-functional biomaterial,
    Journal of Materials Chemistry 22 (2012) 15062–15070 ( abstract )
  199. Arijit Bhattacharya,
    Converting ab initio energies to enthalpies of formation of free radicals. I. New atom equivalents for alkyl radicals,
    AIChE Journal 58 (2012) 600–609 ( abstract )
  200. Xiangjun Kuang, Xinqiang Wang and Gaobin Liu,
    Geometrical structures and possible dissociation channels of MnPn+ (n = 2-8) binary cluster ions,
    Structural Chemistry 23 (2012) 29–35 ( abstract )
  201. Xiangjun Kuang, Xinqiang Wang and Gaobin Liu,
    The adsorptions of silver-doped small gold clusters toward carbon monoxide molecule,
    Structural Chemistry 23 (2012) 671–679 ( abstract )
  202. Zhi-Wei Zhao et al.,
    Growth Pattern, Electronic Structures and Magnetic Moments of Small Lutetium Clusters,
    Journal of Cluster Science 23 (2012) 133–145 ( abstract )
  203. Gui-xian Ge, Qun Jing, Hai-bin Cao and Hong-xia Yan,
    Structural, Electronic, and Magnetic Properties of MBn (M = Y, Zr, Nb, Mo, Tc, Ru, n ≤ 8) Clusters,
    Journal of Cluster Science 23 (2012) 189–202 ( abstract )
  204. Jian-Ying Zhao, Feng-Qi Zhao, Xue-Hai Ju, Hong-Xu Gao and Su-Qin Zhou,
    Density Functional Theory Studies on the Adsorption of NH2NO2 on Al13 Cluster,
    Journal of Cluster Science 23 (2012) 395–410 ( abstract )
  205. Shaobin Tang and Shiyong Zhang,
    Adsorption of epoxy and hydroxyl groups on zigzag graphene nanoribbons: Insights from density functional calculations,
    Chemical Physics 392 (2012) 33–45 ( abstract )
  206. John Gaff, Stefan Franzen,
    Resonance Raman enhancement of pyridine on Ag clusters,
    Chemical Physics 397 (2012) 34–41 ( abstract )
  207. Qiong Ran, Chuan-Hui Zhang, Jiang Shen,
    Silicene-like beryllium encapsulated nanowires,
    Chemical Physics 397 (2012) 42–47 ( abstract )
  208. Chia-Chen Tsai et al.,
    Synthesis of 9,10-Bis-ketoenaminoanthryl and 9,10-Bis-isoxazolylanthryl Linked Biscalix[4]arenes: Atropisomers and Molecular Recognitions,
    The Journal of Organic Chemistry 77 (2012) 2254–2262 ( abstract )
  209. Danielle M. Jessen, Ashley N. Wercholuk, Ber Xiong, Andrew L. Sargent, and William E. Allen,
    Dimerization and Anion Binding of a Fluorescent Phospholipid Analogue,
    The Journal of Organic Chemistry 77 (2012) 6615–6619 ( abstract )
  210. Yasuhiro Hoshiba et al.,
    A combined Green's function/density-functional theory study of electrical conducting properties of solvated single molecules tethered to Au electrodes,
    Chemical Physics Letters 521 (2012) 39–44 ( abstract )
  211. Renqing Lu, Zhanqing Qu, Hong Yu, Fang Wang, Shutao Wang,
    Comparative study on interactions between ionic liquids and pyridine/hexane,
    Chemical Physics Letters 532 (2012) 13–18 ( abstract )
  212. Wei-Wei Wang, Jing-Shuang Danga, Xiang Zhao,
    Impact of tetragonal rings on the stability of small fullerenes encapsulated with noble gas: A density functional theory survey,
    Chemical Physics Letters 536 (2012) 77–81 ( abstract )
  213. Hui-Lung Chen, Chia-Hao Su, Hsin-Tsung Chen,
    Catalytic CO oxidation by Au-Pd core-shell nanoparticles: A first-principles study,
    Chemical Physics Letters 536 (2012) 100–103 ( abstract )
  214. Huiqin Qian et al.,
    The electronic properties at the iron-phthalocyanine/Ag(1 1 0) interface,
    Chemical Physics Letters 537 (2012) 53–57 ( abstract )
  215. Silvina Fioressi, Daniel E. Bacelo, R.C. Binning Jr.,
    A DFT study of dodecahedral beryllium silicide cage clusters,
    Chemical Physics Letters 537 (2012) 75–79 ( abstract )
  216. G.A. Mendes et al.,
    Electronic specific heat of an α3-helical polypeptide and its biochemical variants,
    Chemical Physics Letters 542 (2012) 123–127 ( abstract )
  217. Linwei Sai et al.,
    Lowest-energy structures of (WO3)ub>n (2 ≤ n ≤ 12) clusters from first-principles global search,
    Chemical Physics Letters 544 (2012) 7–12 ( abstract )
  218. Gunn Kim, Seoung-Hun Kang, Chan-young Lim, Young-Kyun Kwon,
    Binding properties of a nitrogen atom onto an anionic golden fullerene Au16-,
    Chemical Physics Letters 545 (2012) 83–87 ( abstract )
  219. Li-Zhen Zhao et al.,
    Endohedral cage and layered structures of Al46,
    Chemical Physics Letters 549 (2012) 44–50 ( abstract )
  220. Arunabhiram Chutia, Ikutaro Hamada, Michio Tokuyama,
    Role of lone pair and π-orbital interaction in formation of water nanostructures confined in carbon nanotubes,
    Chemical Physics Letters 550 (2012) 118–124 ( abstract )
  221. Maojie Xu et al.,
    Structures and properties evolution with size of ScN nanocrystals: A first-principles study,
    Chemical Physics Letters 551 (2012) 126–129 ( abstract )
  222. Li Ma, Jianguang Wang, Guanghou Wang,
    Search for global minimum geometries of medium sized CdnTen clusters (n = 15, 16, 20, 24 and 28),
    Chemical Physics Letters 552 (2012) 73–77 ( abstract )
  223. A.A. Mankova et al.,
    Terahertz time-domain and FTIR spectroscopy of tris-crown interaction,
    Chemical Physics Letters 554 (2012) 201–207 ( abstract )
  224. Priyadip Das et al.,
    An alternative approach: a highly selective dual responding fluoride sensor having active methylene group as binding site,
    Organic & Biomolecular Chemistry 10 (2012) 2263–2271 ( abstract )
  225. F. Sun et al.,
    Atomic scale interfacial and compositional characteristics of the σ and γ phases of Ni-based single-crystal superalloys,
    Acta Materialia 60 (2012) 6631–6640 ( abstract )
  226. Xiaozhen Zheng et al.,
    Adsorption of thiophene on transition metal atoms (Co, Ni and Mo) modified Al20O30 clusters: DFT approaches,
    Computational and Theoretical Chemistry 979 (2012) 64–72 ( abstract )
  227. Liang Hong, Haoliang Wang, Jingxin Cheng, Lingli Tang, Jijun Zhao,
    Lowest-energy structures of (MgO)n (n = 2-7) clusters from a topological method and first-principles calculations,
    Computational and Theoretical Chemistry 980 (2012) 62–67 ( abstract )
  228. E. Escamilla-Roa, V. Timon, A. Hernandez-Laguna,
    DFT study of the adsorption of Ni on Anatase (0 0 1) surface,
    Computational and Theoretical Chemistry 981 (2012) 59–67 ( abstract )
  229. YongBing Gu, Qiang Di, MengHai Lin, Kai Tan,
    Theoretical study of medium-sized clusters of (Al2O3)n - From single cage to core-shell cage,
    Computational and Theoretical Chemistry 981 (2012) 86–89 ( abstract )
  230. Lingju Guo, Xiaohong Zheng, Chunsheng Liu, Wanghuai Zhou, Zhi Zeng,
    An ab initio study of cluster-assembled hydrogenated silicon nanotubes,
    Computational and Theoretical Chemistry 982 (2012) 17–24 ( abstract )
  231. Yifang Ouyang, Peng Wang, Peng Xiang, Hongmei Chen, Yong Du,
    Density-functional theory study of Aln and Aln-1Mg (n = 2-17) clusters,
    Computational and Theoretical Chemistry 984 (2012) 68–75 ( abstract )
  232. Mikhail V. Ryzhkov, Alexander L. Ivanovskii, Bernard Delley,
    Electronic structure of endohedral fullerenes An@C28 (An = Th - Md),
    Computational and Theoretical Chemistry 985 (2012) 46–52 ( abstract )
  233. F. Tavazza, L.E. Levine, A.M. Chaka,
    Impurity-driven structural deformations in 2D- and 3D-ordered gold nanowires,
    Computational and Theoretical Chemistry 987 (2012) 84–89 ( abstract )
  234. Anne M. Chaka, Gloria A.E. Oxford, Joanne E. Stubbs, Peter J. Eng, John R. Bargar,
    Density-functional theory investigation of oxidative corrosion of UO2,
    Computational and Theoretical Chemistry 987 (2012) 90–102 ( abstract )
  235. Sara E. Mason, Thomas P. Trainor, Christoffer J. Goffinet,
    DFT study of Sb(III) and Sb(V) adsorption and heterogeneous oxidation on hydrated oxide surfaces,
    Computational and Theoretical Chemistry 987 (2012) 103–114 ( abstract )
  236. Renqing Lu, Zhanqing Qu, Hong Yu, Fang Wang, Shutao Wang,
    Theoretical study on 1-butyl-3-methyl-4,5-dibromoimidazolium dis(trifluoromethane sulfonyl)imide and 1-(3,4-dibromobutyl)-3-methylimidazolium dis(trifluoromethane sulfonyl) imide ionic liquids,
    Computational and Theoretical Chemistry 988 (2012) 86–91 ( abstract )
  237. Yongliang Yong, Zhen Wang, Kai Liu, Bin Song, Pimo He,
    Structures, stabilities, and magnetic properties of Cu-doped ZnnOn (n = 3, 9, 12) clusters: A theoretical study,
    Computational and Theoretical Chemistry 989 (2012) 90–96 ( abstract )
  238. Yun Zhao, Dongxu Tian,
    Hydrogen adsorption and dissociation on Pd19 cluster using density functional calculations,
    Computational and Theoretical Chemistry 991 (2012) 40–43 ( abstract )
  239. Hao Liu, Kai Tan,
    Adsorption of water on single-walled TiO2 nanotube: A DFT investigation,
    Computational and Theoretical Chemistry 991 (2012) 98–101 ( abstract )
  240. Yangyan Gao, Ning Zhao, Wei Wei, Yuhan Sun,
    Ab initio DFT study of urea adsorption and decomposition on the ZnO (10-10) surface,
    Computational and Theoretical Chemistry 992 (2012) 1–8 ( abstract )
  241. Liang Hong et al.,
    Atomic structures and electronic properties of small Au-Ag binary clusters: Effects of size and composition,
    Computational and Theoretical Chemistry 993 (2012) 36–44 ( abstract )
  242. Bisheng Tan, Xinping Long, Jinshan Li,
    The cage strain energies of high-energy compounds,
    Computational and Theoretical Chemistry 993 (2012) 66–72 ( abstract )
  243. Hui-Yan Zhao et al.,
    The candidate circumstellar molecule SiC4H: Prediction of structure and infrared spectrum,
    Computational and Theoretical Chemistry 994 (2012) 19–24 ( abstract )
  244. Chunmei Tang et al.,
    Nonclassical fullerene C22H22 doped with transition metal atoms (Sc-Ni): Density functional calculations,
    Computational and Theoretical Chemistry 999 (2012) 225–230 ( abstract )
  245. Lixia Ling, Jianbing Wu, Jiajia Song, Peide Han, Baojun Wang,
    The adsorption and dissociation of H2S on the oxygen-deficient ZnO(10-10) surface: A density functional theory study,
    Computational and Theoretical Chemistry 1000 (2012) 26–32 ( abstract )
  246. Huilong Dong, Tingjun Hou, Yaguang Zhao, Xuefeng Fu, Youyong Li,
    DFT study of cobalt porphyrin complex for living radical polymerization of olefins,
    Computational and Theoretical Chemistry 1001 (2012) 51–59 ( abstract )
  247. Subhi Baishya, Ramesh C. Deka,
    Exploring structures, electronic and reactivity properties of Au6Hn (n = 1-12) clusters: A DFT approach,
    Computational and Theoretical Chemistry 1002 (2012) 1–8 ( abstract )
  248. Renqing Lu, Jin Lin, Zhanqing Qu,
    Theoretical study on interactions between ionic liquids and organosulfur compounds,
    Computational and Theoretical Chemistry 1002 (2012) 49–58 ( abstract )
  249. Bin Zhao et al.,
    Formation of Mg2Ni with enhanced kinetics: Using MgH2 instead of Mg as a starting material,
    Journal of Solid State Chemistry 192 (2012) 210–214 ( abstract )
  250. Mrunal A. Khaderbad et al.,
    Fabrication of Unipolar Graphene Field-Effect Transistors by Modifying Source and Drain Electrode Interfaces with Zinc Porphyrin,
    ACS Applied Materials & Interfaces 4 (2012) 1434–1439 ( abstract )
  251. Chuan-Hui Zhang, Qiong Ran, Jiang Shen,
    Structural stability of silicene-like nanotubes,
    Computer Physics Communications 183 (2012) 30–33 ( abstract )
  252. Sundarapandian Thangapandian, Shalini John, Mahreen Arooj, Keun Woo Lee,
    Molecular Dynamics Simulation Study and Hybrid Pharmacophore Model Development in Human LTA4H Inhibitor Design,
    PLoS One 7 (2012) e34593 ( abstract )
  253. Jianguang Wang, Asok K. Ray,
    A first principles study of water adsorption on α-Pu (0 2 0) surface,
    Journal of Nuclear Materials 424 (2012) 138–145 ( abstract )
  254. Jun Wang, Yulu Zhou, Min Li, Qing Hou,
    Atomistic simulations of helium behavior in tungsten crystals,
    Journal of Nuclear Materials 427 (2012) 290–296 ( abstract )
  255. O.A. El-Gammal, G.M. Abu El-Reash, S.E. Ghazy, A.H. Radwan,
    Synthesis, characterization, molecular modeling and antioxidant activity of (1E,5E)-1,5-bis(1-(pyridin-2-yl)ethylidene)carbonohydrazide (H2APC) and its zinc(II), cadmium(II) and mercury(II) complexes,
    Journal of Molecular Structure 1020 (2012) 6–15 ( abstract )
  256. Chira R. Bhattacharjee, Chitraniva Datta, Gobinda Das & Paritosh Mondal,
    Green emissive salicylaldimine-based polar Schiff bases with short alkoxy tails and their copper(II)/oxovanadium(IV) complexes: synthesis and mesomorphism,
    Liquid Crystals 39 (2012) 373–385 ( abstract )
  257. Chira R. Bhattacharjee, Chitraniva Datta, Gobinda Das & Paritosh Mondal,
    Liquid crystalline dinuclear copper(II) complexes accessed from photoluminescent tridentate [ONO]-donor Schiff base ligands,
    Liquid Crystals 39 (2012) 639–646 ( abstract )
  258. Chira R. Bhattacharjee, Chitraniva Datta, Gobinda Das & Paritosh Mondal,
    Induced columnar mesomorphism in non-discoid VO2+ salphen complexes: Transition between two rectangular columnar phases,
    Liquid Crystals 39 (2012) 819–826 ( abstract )
  259. Chira R. Bhattacharjee, Sutapa Chakraborty, Gobinda Das & Paritosh Mondal,
    Emissive 'zinc(II)-salphen' core: building block for columnar liquid crystals,
    Liquid Crystals 39 (2012) 1435–1442 ( abstract )
  260. Byung-Soon Kim, Hyungwook Yu and Young-A Son,
    Synthesis and Solvatofluorochromism Behaviors on Intramolecular Charge Transfer System of Novel D-π-A Dyes,
    Molecular Crystals and Liquid Crystals 563 (2012) 257–271 ( abstract )
  261. Hyungjoo Kim, Sheng Wang, Sung-Hoon Kim & Young-A Son,
    Design, Synthesis and Optical Property of Rhodamine 6G Based New Dye Sensor,
    Molecular Crystals and Liquid Crystals 566 (2012) 45–53 ( abstract )
  262. Eun-Mi Lee, Seon-Yeong Gwon, Young-A Son & Sung-Hoon Kim,
    pH Triggered Dye Chemosensor: Design, Synthesis and Optical Switching Properties,
    Molecular Crystals and Liquid Crystals 566 (2012) 106–111 ( abstract )
  263. Hyungwook Yu, Wang Sheng & Young-A Son,
    Synthesis and Optical Determination in Rhodamine-Based Chemosensors Toward Hg2+,
    Molecular Crystals and Liquid Crystals 566 (2012) 117–124 ( abstract )
  264. Ning Ding, Xiaoqing Lu, Chi-Man Lawrence Wu,
    Nitrated tyrosine adsorption on metal-doped graphene: A DFT study,
    Computational Materials Science 51 (2012) 141–145 ( abstract )
  265. Bo Wu, Hongkuan Yuan, Anlong Kuang, Hong Chen, Song Zhang,
    Static electric and optical properties of two coupled noble metal nanoparticles,
    Computational Materials Science 51 (2012) 430–436 ( abstract )
  266. Akisumi Okamoto, Yaku Maeda, Takayuki Tsukamoto, Yasuyuki Ishikawa, Noriyuki Kurita,
    A combined nonequilibrium Green's function/density-functional theory study of electrical conducting properties of artificial DNA duplexes,
    Computational Materials Science 53 (2012) 416–424 ( abstract )
  267. Chia M. Chang, Aned de Leon, Posada-Amarillas Alvaro, Abraham F. Jalbout,
    Theoretical insights on the storage of carbon dioxide using single-walled carbon nanotubes,
    Computational Materials Science 63 (2012) 191–196 ( abstract )
  268. Mei Xia Xiao, Yong Fu Zhu, Qing Jiang,
    Improved electromigration reliability of Cu films by doping and interface engineering,
    Solid State Communications 152 (2012) 210–214 ( abstract )
  269. Jianfu Li, Xiaoli Wang, Kai Liu, Yuanyuan Sun, Li Chen,
    High hydrogen-storage capacity of B-adsorbed graphene: First-principles calculation,
    Solid State Communications 152 (2012) 386–389 ( abstract )
  270. Daoyong Li, Yu Ouyang, Jianfu Li, Yuanyuan Sun, Li Chen,
    Hydrogen storage of beryllium adsorbed on graphene doping with boron: First-principles calculations,
    Solid State Communications 152 (2012) 422–425 ( abstract )
  271. Yanzong Wang et al.,
    A simple capacitor model and first-principles study of carbon-doped zigzag ZnO nanoribbons,
    Solid State Communications 152 (2012) 534–539 ( abstract )
  272. Q.G. Jiang, Z. Wen, Q. Jiang,
    Enhanced doping efficiency of the remotely p-doped InAs/InP core-shell nanowires: A first principles study,
    Solid State Communications 152 (2012) 2120–2122 ( abstract )
  273. Olga Castellano, Raquel Gimon, Carlos Canelon, Yosslen Aray, and Humberto Soscun,
    Molecular Interactions between Orinoco Belt Resins,
    Energy & Fuels 26 (2012) 2711–2720 ( abstract )
  274. Jinlong Li and Patrice Paricaud,
    Application of the Conduct-like Screening Models for Real Solvent and Segment Activity Coefficient for the Predictions of Partition Coefficients and Vapor-Liquid and Liquid-Liquid Equilibria of Bio-oil-Related Mixtures,
    Energy & Fuels 26 (2012) 3756-3768 ( abstract )
  275. Zhongfeng Geng, Minhua Zhang, Yingzhe Yu,
    Theoretical investigation on pyrolysis mechanism of glycerol,
    Fuel 93 (2012) 92–98 ( abstract )
  276. Yang Liu, Jing Liu, Ming Chang, Chuguang Zheng,
    Theoretical studies of CO2 adsorption mechanism on linkers of metal-organic frameworks,
    Fuel 95 (2012) 521–527 ( abstract )
  277. Jose-Manuel Martinez-Magadan, Raul Oviedo-Roa, Paloma Garcia, Rafael Martinez-Palou,
    DFT study of the interaction between ethanethiol and Fe-containing ionic liquids for desulfuration of natural gasoline,
    Fuel Processing Technology 97 (2012) 24–29 ( abstract )
  278. Weina Zhao et al.,
    Growth mechanism of palladium clusters on rutile TiO2(110) surface,
    Journal of Natural Gas Chemistry 21 (2012) 544–555 ( abstract )
  279. Andriy Kovalenko et al.,
    Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators,
    Soft Matter 8 (2012) 1508–1520 ( abstract )
  280. Ying Chen et al.,
    Theoretical insights into the effects of the diameter and helicity on the adsorption of formic acid on silicon carbide nanotube,
    Journal of Nanoparticle Research 14 (2012) 675 ( abstract )
  281. Xue Jiang, Jijun Zhao and Xin Jiang,
    Tuning the electronic and optical properties of hydrogen-terminated Si nanocluster by uniaxial compression,
    Journal of Nanoparticle Research 14 (2012) 818 ( abstract )
  282. Ling Guo,
    Evolution of ConAl clusters and chemisorption of hydrogen on ConAl clusters,
    Journal of Nanoparticle Research 14 (2012) 957 ( abstract )
  283. Shunhong Zhang, Jian Zhou, Xiaowei Li and Qian Wang,
    Magnetism of triangular nanoflakes with different compositions and edge terminations,
    Journal of Nanoparticle Research 14 (2012) 1171 ( abstract )
  284. W. J. Yang et al.,
    Double layers of H2 adsorption on an AlN sheet induced by electric field,
    Journal of Nanoparticle Research 14 (2012) 1256 ( abstract )
  285. Ericka Nicole Johnson Ford et al.,
    Influence of SWNTs on the Preferential Alignment of Molecular Moieties in PVA Fibers,
    Macromolecular Chemistry and Physics 213 (2012) 617–626 ( abstract )
  286. John Kilmartin et al.,
    Following the Creation of Active Gold Nanocatalysts from Phosphine-Stabilized Molecular Clusters,
    ACS Catalysis 2 (2012) 957–963 ( abstract )
  287. Ken-ichi Shimizu, Takahiro Kubo, Atsushi Satsuma, Takashi Kamachi, and Kazunari Yoshizawa,
    Surface Oxygen Atom as a Cooperative Ligand in Pd Nanoparticle Catalysis for Selective Hydration of Nitriles to Amides in Water: Experimental and Theoretical Studies,
    ACS Catalysis 2 (2012) 2467–2474 ( abstract )
  288. Toshiaki Taniike, Minoru Terano,
    Coadsorption model for first-principle description of roles of donors in heterogeneous Zieglerr-Natta propylene polymerization,
    Journal of Catalysis 293 (2012) 39–50 ( abstract )
  289. Yue Peng et al.,
    Manganese doped CeO2-WO3 catalysts for the selective catalytic reduction of NOx with NH3: An experimental and theoretical study,
    Catalysis Communications 19 (2012) 127–131 ( abstract )
  290. Yao-guang Wang and Jian-guo Wang,
    Bronsted-Evans-Polanyi Relations for H2O2 Synthesis on Gold Surfaces,
    Catalysis Letters 142 (2012) 601–607 ( abstract )
  291. Houyu Zhu et al.,
    Theoretical insight into the desulfurization of thiophene on Pt(1 1 0): A density functional investigation,
    Journal of Molecular Catalysis A: Chemical 363-364 (2012) 18–25 ( abstract )
  292. Yingzhi Li et al.,
    CO oxidation over graphene supported palladium catalyst,
    Applied Catalysis B: Environmental 125 (2012) 189–196 ( abstract )
  293. Riguang Zhang, Hongyan Liu, Baojun Wang, Lixia Ling,
    Insights into the effect of surface hydroxyls on CO2 hydrogenation over Pd/γ-Al2O3 catalyst: A computational study,
    Applied Catalysis B: Environmental 126 (2012) 108–120 ( abstract )
  294. Maya Chatterjee et al.,
    Rapid Hydrogenation of Aromatic Nitro Compounds in Supercritical Carbon Dioxide: Mechanistic Implications via Experimental and Theoretical Investigations,
    Advanced Synthesis & Catalysis 354 (2012) 2009–2018 ( abstract )
  295. Renqing Lu, Zhanqing Qu, Hong Yu, Fang Wang, Shutao Wang,
    The electronic and topological properties of interactions between 1-butyl-3-methylimidazolium hexafluorophosphate/tetrafluoroborate and thiophene,
    Journal of Molecular Graphics and Modeling 36 (2012) 36–41 ( abstract )
  296. Jose Mario Galicia Hernandez, Gregorio Hernandez Cocoletzi and Ernesto Chigo Anota,
    DFT studies of the phenol adsorption on boron nitride sheets,
    Journal of Molecular Modeling 18 (2012) 137–144 ( abstract )
  297. Areum Lee et al.,
    Elucidation of specific aspects of dielectric constants of conjugated organic compounds: a QSPR approach,
    Journal of Molecular Modeling 18 (2012) 251–256 ( abstract )
  298. Bisheng Tan et al.,
    An important factor in relation to shock-induced chemistry: resonance energy,
    Journal of Molecular Modeling 18 (2012) 583–589 ( abstract )
  299. Ernesto Chigo Anota and Heriberto Hernandez Cocoletzi,
    On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis,
    Journal of Molecular Modeling 18 (2012) 591–596 ( abstract )
  300. Lilia Serrato-Villegas, Marco Gallo, Marcos Delgado-Rios, Maria Teresa Romero and Daniel Glossman-Mitnik,
    Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate,
    Journal of Molecular Modeling 18 (2012) 611–621 ( abstract )
  301. Baojun Wang, Liping Wang, Riguang Zhang and Lixia Ling,
    The role of CS2 in CS2/NMP mixed solvent in weakening the hydrogen bond of OH-N in coal: a DFT investigation,
    Journal of Molecular Modeling 18 (2012) 921–927 ( abstract )
  302. Ri-Guang Zhang, Li-Xia Ling and Bao-Jun Wang,
    Density functional theory analysis of carbonyl sulfide hydrolysis: effect of solvation and nucleophile variation,
    Journal of Molecular Modeling 18 (2012) 1255–1262 ( abstract )
  303. Lixia Ling, Riguang Zhang, Peide Han and Baojun Wang,
    A theoretical study on the hydrolysis mechanism of carbon disulfide,
    Journal of Molecular Modeling 18 (2012) 1625–1632 ( abstract )
  304. Ying Chen, Bo Gao, Jing-Xiang Zhao, Qing-Hai Cai and Hong-Gang Fu,
    Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction,
    Journal of Molecular Modeling 18 (2012) 2043–2054 ( abstract )
  305. Ernesto Chigo Anota, Alejandro Bautista Hernandez, Miguel Castro and Gregorio Hernandez Cocoletzi,
    Investigating the electronic properties of silicon nanosheets by first-principles calculations,
    Journal of Molecular Modeling 18 (2012) 2147–2152 ( abstract )
  306. Ernesto Chigo Anota, Ramses E. Ramirez Gutierrez, Alejandro Escobedo Morales and Gregorio Hernandez Cocoletzi,
    Influence of point defects on the electronic properties of boron nitride nanosheets,
    Journal of Molecular Modeling 18 (2012) 2175–2184 ( abstract )
  307. Chaoyang Zhang, Bin Kang, Xia Cao and Bin Xiang,
    Why is the crystal shape of TATB is so similar to its molecular shape? Understanding by only its root molecule,
    Journal of Molecular Modeling 18 (2012) 2247–2256 ( abstract )
  308. Jing-xiang Zhao et al.,
    Chemical functionalization of graphene via aryne cycloaddition: a theoretical study,
    Journal of Molecular Modeling 18 (2012) 2861–2868 ( abstract )
  309. Ying Chen et al.,
    Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes?
    Journal of Molecular Modeling 18 (2012) 3415–3425 ( abstract )
  310. Chaoyang Zhang, Yu Ma, Daojian Jiang,
    Charge transfer in TATB and HMX under extreme conditions,
    Journal of Molecular Modeling 18 (2012) 4831–4841 ( abstract )
  311. Bisheng Tan, Xinping Long, Jinshan Li, Fude Nie, Jinglun Huang,
    Insight into shock-induced chemical reaction from the perspective of ring strain and rotation of chemical bonds,
    Journal of Molecular Modeling 18 (2012) 5127–5132 ( abstract )
  312. Yue Peng et al.,
    Alkali Metal Poisoning of a CeO2-WO3 Catalyst Used in the Selective Catalytic Reduction of NOx with NH3: an Experimental and Theoretical Study,
    Environmental Science and Technology 46 (2012) 2864–2869 ( abstract )
  313. Yue Peng, Junhua Li, Wenbo Shi, Jiayu Xu, and Jiming Hao,
    Design Strategies for Development of SCR Catalyst: Improvement of Alkali Poisoning Resistance and Novel Regeneration Method,
    Environmental Science and Technology 46 (2012) 12623–12629 ( abstract )
  314. Christoffer J. Goffinet and Sara E. Mason,
    Comparative DFT study of inner-sphere As(III) complexes on hydrated α-Fe2O3(0001) surface models,
    Journal of environmental monitoring 14 (2012) 1860–1871 ( abstract )
  315. Shaoren Li et al.,
    Formaldehyde oxidation on the Pt/TiO2(101) surface: A DFT investigation,
    Journal of Organometallic Chemistry 704 (2012) 38–48 ( abstract )
  316. Zhi-Wei Zhang, Wei-Tao Zheng, Qing Jiang,
    Hydrogen adsorption on Ce/BNNT systems: A DFT study,
    International Journal of Hydrogen Energy 37 (2012) 5090–5099 ( abstract )
  317. Yue LI et al.,
    The structural and electronic properties of Li-doped fluorinated graphene and its application to hydrogen storage,
    International Journal of Hydrogen Energy 37 (2012) 5754–5761 ( abstract )
  318. Gaofeng Zhao et al.,
    Boron nitride substrate-induced reversible hydrogen storage in bilayer solid matrix via interlayer spacing,
    International Journal of Hydrogen Energy 37 (2012) 9677–9687 ( ab stract )
  319. Yonghong Zhang et al.,
    Bare and Ni decorated Al12N12 cage for hydrogen storage: A first-principles study,
    International Journal of Hydrogen Energy 37 (2012) 12411–12419 ( ab stract )
  320. Maduabuchi A. Chidiebere, Cynthia E. Ogukwe, Kanayo L. Oguzie, Chukwuemeka N. Eneh, and Emeka E. Oguzie,
    Corrosion Inhibition and Adsorption Behavior of Punica granatum Extract on Mild Steel in Acidic Environments: Experimental and Theoretical Studies,
    Industrial & Engineering Chemistry Research 51 (2012) 668–677 ( abstract )
  321. Anupama Mallikarjunan et al.,
    Silicon precursor development for advanced dielectric barriers for VLSI technology,
    Microelectronic Engineering 92 (2012) 83–85 ( abstract )
  322. Duan Man-Yi et al.,
    A Theoretical Study of a Single-Walled ZnO Nanotube as a Sensor for H2O Molecules,
    Communications in Theoretical Physics 58 (2012) 275–279 ( abstract )
  323. Hong-Wen Lei, Hong Zhang,
    Boundary effect on the adsorption properties of H2 on charged MgCaHb complex,
    International Journal of Quantum Chemistry 112 (2012) 566–574 ( abstract )
  324. Annika Lenz, Anna Pohl, Lars Ojamae, Petter Persson,
    Computational study of the catalytic effect of platinum on the decomposition of DNT,
    International Journal of Quantum Chemistry 112 (2012) 1852–1858 ( abstract )
  325. Weixiao Ji, Chenglin Luo,
    Structures, magnetic properties, and electronic counting rule of metals-encapsulated cage-like M2Si18 (M = Ti-Zn) clusters,
    International Journal of Quantum Chemistry 112 (2012) 2525–2531 ( abstract )
  326. Qin Xie, Qiang-Qiang Meng, Gui-Lin Zhuang, Jian-Guo Wang, Xiao-Nian Li,
    Water oxidation on N-Doped TiO2 nanotube arrays,
    International Journal of Quantum Chemistry 112 (2012) 2585–2590 ( abstract )
  327. Ruben E. Estrada-Salas, Hector Barron, Ariel A. Valladares, Miguel Jose-Yacaman,
    Exploring the surface reactivity of Ag nanoparticles with antimicrobial activity: A DFT study,
    International Journal of Quantum Chemistry 112 (2012) 3033–3038 ( abstract )
  328. Lingli Tang, Linwei Sai, Jijun Zhao, Ruifeng Qiu,
    A Topological method for global optimization of clusters: Application to (TiO2)n (n = 1-6),
    Journal of Computational Chemistry 33 (2012) 163–169 ( abstract )
  329. Cai-Hua Zhou, Xiang Zhao,
    Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy: A first-principles study,
    Journal of Computational Chemistry 33 (2012) 861–867 ( abstract )
  330. Riguang Zhang, Luzhi Song, Baojun Wang, Zhong Li,
    A density functional theory investigation on the mechanism and kinetics of dimethyl carbonate formation on Cu2O catalyst,
    Journal of Computational Chemistry 33 (2012) 1101–1110 ( abstract )
  331. Guosheng Shi, Yihong Ding, Haiping Fang,
    Unexpectedly strong anion-π interactions on the graphene flakes,
    Journal of Computational Chemistry 33 (2012) 1328–1337 ( abstract )
  332. Siriporn Jungsuttiwong et al.,
    The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study,
    Journal of Computational Chemistry 33 (2012) 1517–1523 ( abstract )
  333. Guangfen Wu, Mingli Yang, Xingyu Guo, Jinlan Wang,
    Comparative DFT study of N2 and NO adsorption on vanadium clusters Vn (n = 2-13),
    Journal of Computational Chemistry 33 (2012) 1854–1861 ( abstract )
  334. Song Zhang, Hong Kuan Yuan, Hong Chen, An Long Kuang, Bo Wu,
    Electric dipole moments and polarizabilities of small Bin (n=2-24, 40, 80) clusters,
    physica status solidi (b) 249 (2012) 62–68 ( abstract )
  335. Le Zhou, Kun Lu, Xiong Gu, Qiang Sun,
    Structures and hydrogen adsorption of n(MgCN2) (n=1-4) clusters,
    Physics Letters A 376 (2012) 864–868 ( abstract )
  336. Lihong Shi, Jie Chen, Gang Zhang, Baowen Li,
    Thermoelectric figure of merit in Ga-doped [0001] ZnO nanowires,
    Physics Letters A 376 (2012) 978–981 ( abstract )
  337. Yongliang Yong et al.,
    Coalescence of BnNn fullerenes: A new pathway to produce boron nitride nanotubes with small diameter,
    Physics Letters A 376 (2012) 1465–1467 ( abstract )
  338. Feng Zhang, Wei Fa,
    Doping golden clusters: MAu-19 and M2Au-18 (M = Cu and Na),
    Physics Letters A 376 (2012) 1612–1616 ( abstract )
  339. Jin Lv, Xi Bai, Jian-Feng Jia, Xiao-Hong Xu, Hai-Shun Wu,
    Structural, electronic and magnetic properties of ConRh (n=1-8) clusters from density functional calculations,
    Physica B: Condensed Matter 407 (2012) 14–21 ( abstract )
  340. Wen-Kai Zhao, Chuan-Lu Yang, Jing-Fen Zhao, Mei-Shan Wang, Xiao-Guang Ma,
    Orientation effect on the electronic transport properties of C24 fullerene molecule,
    Physica B: Condensed Matter 407 (2012) 2247–2253 ( abstract )
  341. Hong Wang, Wei Liu, Jing-xiang Zhao,
    Theoretical study on the oxidation of zigzag silicon carbide nanotubes (SiCNTs) by singlet O2,
    Physica B: Condensed Matter 407 (2012) 4238–4243 ( abstract )
  342. R.A. Rehman et al.,
    A systematic spectroscopic study of the FePc-Si interfaces,
    Physica E: Low-dimensional Systems and Nanostructures 44 (2012) 1572–1579 ( abstract )
  343. Hong Li et al.,
    Electromechanical switch in metallic graphene nanoribbons via twisting,
    Physica E: Low-dimensional Systems and Nanostructures 44 (2012) 2021–2026 ( abstract )
  344. Junting Luo, Bin Wen, Roderick Melnik,
    Relative stability of nanosized β-C3N4 and graphitic C3N4 from first principles calculations,
    Physica E: Low-dimensional Systems and Nanostructures 45 (2012) 190–193 ( abstract )
  345. I.N. Smirnova et al.,
    Lowest-lying vibrational signatures in corticosteroids studied by terahertz time-domain and Raman spectroscopies,
    Vibrational Spectroscopy 62 (2012) 238–247 ( abstract )
  346. Xiaochuan Li, Yunfeng Xu, Bingcai Wang, Young-A. Son,
    Toggle-switchable fluorescence of bisindolylmaleimide derivatives by reversible esterification/hydrolysis,
    Tetrahedron Letters 53 (2012) 1098–1101 ( abstract )
  347. Zujin Yang, Hui Zeng, Xiantai Zhou, Hongbing Ji,
    Mechanism into selective oxidation of cinnamaldehyde using β-cyclodextrin polymer as phase-transfer catalyst,
    Tetrahedron 68 (2012) 5912–5919 ( abstract )
  348. M. V. Ryzhkov and B. Delley,
    Spatial structure and stability of MonSim nanoparticles,
    Journal of Structural Chemistry 53 (2012) 209–214 ( abstract )
  349. C. -Y. Zhang, L. -Y. Cui, B. -Q. Wang, J. Zhang, J. Lu,
    Encapsulation of transition metals in aluminum nitride fullerene: TM@(AlN)12 (TM = Ti, Mn, Fe, Co, and Ni),
    Journal of Structural Chemistry 53 (2012) 1031–1036 ( abstract )
  350. Wei-Wei Liu, Xiao-Lin Wang, Shi-Lu Chen, Yun-Hong Zhang and Ze-Sheng Li,
    Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH4)2SO4,
    Theoretical Chemistry Accounts 131 (2012) 1103 ( abstract )
  351. M. V. Ryzhkov and B. Delley,
    Geometry, electronic structure, and magnetic ordering of iron-carbon nanoparticles,
    Theoretical Chemistry Accounts 131 (2012) 1144 ( abstract )
  352. Fengyu Li, Yuan Liu, Lu Wang, Jijun Zhao and Zhongfang Chen,
    Improved stability of water clusters (H2O)30-48: a Monte Carlo search coupled with DFT computations,
    Theoretical Chemistry Accounts 131 (2012) 1163 ( abstract )
  353. Shu-Yao Yan, Wei Zhang, Zeng-Xia Zhao, Wen-Cai Lu and Hong-Xing Zhang,
    Geometries and stabilities of Agnν (ν =±1, 0; n = 21-29) clusters,
    Theoretical Chemistry Accounts 131 (2012) 1200 ( abstract )
  354. Kanjarat Sukrat, Daniel Tunega, Adelia J. A. Aquino, Hans Lischka and Vudhichai Parasuk,
    Proton exchange reactions of C2-C4 alkanes sorbed in ZSM-5 zeolite,
    Theoretical Chemistry Accounts 131 (2012) 1232 ( abstract )
  355. Jing-xiang Zhao, Ying Chen and Hong-gang Fu,
    Si-embedded graphene: an efficient and metal-free catalyst for CO oxidation by N2O or O2,
    Theoretical Chemistry Accounts 131 (2012) 1242 ( abstract )
  356. Christian Solis-Calero, Joaquin Ortega-Castro, Alfonso Hernandez-Laguna and Francisco Munoz,
    A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine,
    Theoretical Chemistry Accounts 131 (2012) 1263 ( abstract )
  357. Anik Sen, Bishwajit Ganguly,
    A computational study toward understanding the separation of ions of potassium chloride microcrystal in water,
    Theoretical Chemistry Accounts 131 (2012) 1296 ( abstract )
  358. K.F.Khaled, N. S. Abdel-Shafi and N. A. Al-Mobarak,
    Understanding Corrosion Inhibition of iron by 2-Thiophenecarboxylic Acid Methyl Ester: Electrochemical and Computational study,
    International Journal of Electrochemical Science 7 (2012) 1027–1044 ( article )
  359. A.S. Fouda, Y.A. Elewady, H.K. Abd El-Aziz and A.M.Ahmed,
    Corrosion Inhibition of Carbon Steel in 0.5 M HCl Solution Using Cationic Surfactants,
    International Journal of Electrochemical Science 7 (2012) 10456–10475 ( article )
  360. Manuel Villagran, Francesco Caruso, Miriam Rossi, Jose Zagal & Juan Costamagna,
    Structure, electronic, and CV properties of hydroxy-naphthaldehyde Schiff-base copper(II) complexes derived from alkyl amines: X-ray structure of bis(n-i-propyl-3-hydroxy-2-naphthaldiminato)copper(II),
    Journal of Coordination Chemistry 65 (2012) 3752–3765 ( abstract )
  361. Julien J.H. Cotelesage, M. Jake Pushie, Pawel Grochulski, Ingrid J. Pickering, Graham N. George,
    Metalloprotein active site structure determination: Synergy between X-ray absorption spectroscopy and X-ray crystallography,
    Journal of Inorganic Biochemistry 115 (2012) 127–137 ( abstract )
  362. Manish Kumar Tiwari et al.,
    Role of Glu445 in the substrate binding of β-glucosidase,
    Process Biochemistry 47 (2012) 2365-2372 ( abstract )
  363. M. Jake Pushie, Limei Zhang, Ingrid J. Pickering, Graham N. George,
    The fictile coordination chemistry of cuprous-thiolate sites in copper chaperones,
    Biochimica et Biophysica Acta 1817 (2012) 938–947 ( abstract )
  364. Nilakshi Barua, Pubalee Sarmah, Iftikar Hussain, Ramesh C. Deka, Alak K. Buragohain,
    DFT-based QSAR Models to Predict the Antimycobacterial Activity of Chalcones,
    Chemical Biology & Drug Design 79 (2012) 553–559 ( abstract )
  365. Manish Kumar Tiwari et al.,
    Role of Conserved Glycine in Zinc-dependent Medium Chain Dehydrogenase/Reductase Superfamily,
    The Journal of Biological Chemistry 287 (2012) 19429–19439 ( abstract )
  366. Elisabetta Maccaroni, Luciana Malpezzi, Antonino Famulari, Norberto Masciocchi,
    Structural and energetic aspects of a new bupropion hydrochloride polymorph,
    Journal of Pharmaceutical and Biomedical Analysis 60 (2012) 65–70 ( abstract )
  367. Frederick G. Vogt and Glenn R. Williams,
    Analysis of a Nanocrystalline Polymer Dispersion of Ebselen Using Solid-State NMR, Raman Microscopy, and Powder X-ray Diffraction,
    Pharmaceutical Research 29 (2012) 1866–1881 ( abstract )
  368. Heloisa N. Bordallo et al.,
    Application of Incoherent Inelastic Neutron Scattering in Pharmaceutical Analysis: Relaxation Dynamics in Phenacetin,
    Molecular Pharmaceutics 9 (2012) 2434–2441 ( abstract )
  369. K. Tang et al.,
    Electronic and transport properties of a biased multilayer hexagonal boron nitride,
    The European Physical Journal B85 (2012) 301 ( abstract )
  370. Xiangjun Kuang, Xinqiang Wang and Gaobin Liu,
    A density functional theory study of carbon monoxide adsorption on platinum-doped gold clusters,
    The European Physical Journal Applied Physics 60 (2012) 31301 ( abstract )
  371. Francesco Caruso et al.,
    The Question of cis versus trans Configuration in Octahedral Metal Diketonates: An In-Depth Investigation on Diorganobis(4-acyl-5-pyrazolonato)tin(IV) Complexes,
    European Journal of Inorganic Chemistry (2012) 1369–1379 ( abstract )
  372. Soma Das et al.,
    Water-Soluble Derivatives of Octanuclear Iron-Oxido-Pyrazolato Complexes - an Experimental and Computational Study,
    European Journal of Inorganic Chemistry (2012) 3704–3711 ( abstract )
  373. Sonia Perez-Yanez et al.,
    Gas Adsorption Properties and Selectivity in CuII/Adeninato/Carboxylato Metal-Biomolecule Frameworks,
    European Journal of Inorganic Chemistry (2012) 5921–5933 ( abstract )
  374. Ichiro Hisaki et al.,
    Crystal Structure of Quinine: The Effects of Vinyl and Methoxy Groups on Molecular Assemblies of Cinchona Alkaloids Cannot Be Ignored,
    Chemistry - An Asian Journal 7 (2012) 2607–2614 ( abstract )
  375. Jun Kawano, Yoshihiro Kangawa, and Koichi Kakimoto,
    N Substitution in GaAs(001) Surface under an Atmosphere of Hydrogen,
    Japanese Journal of Applied Physics 51 (2012) 10ND17 ( abstract )
  376. Akio Shigemi and Takahiro Wada,
    Surface Stabilities of Various Crystal Faces of CuInSe2 and Related Compounds by First-Principles Calculation,
    Japanese Journal of Applied Physics 51 (2012) 10NC22 ( abstract )
  377. Mrunal A. Khaderbadet al.,
    Effect of Central Metal Ion on Molecular Dipole in Porphyrin Self-Assembled Monolayers,
    Nanoscience and Nanotechnology Letters 4 (2012) 729–732 ( abstract )
  378. Linwei Sai, Jijun Zhao, Xiaoming Huang, Jun Wang,
    Structural Evolution and Electronic Properties of Medium-Sized Gallium Clusters from Ab Initio Genetic Algorithm Search,
    Journal of Nanoscience and Nanotechnology 12 (2012) 132–137 ( abstract )
  379. Jun Guo, Zhiguo Liu, Xuehui Zhao, Kelong Huang,
    Lanthanide Metals Adsorbed in an Open-Cage Fullerene: First-Principles Calculations,
    Journal of Nanoscience and Nanotechnology 12 (2012) 988–992 ( abstract )
  380. Young-A Son, Seon-Yeong Gwon, Sung-Hoon Kim,
    A Colorimetric and Fluorescent Chemosensor for Ni2+ Based on Donor-π-Acceptor Charge Transfer Dye Containing 2-Cyanomethylene-3-Cyano-4,5,5-Trimethyl-2,5-Dihydrofuran Acceptor and 4-Bis(pyridin-2-ylmethyl)Aminobenzene Donor,
    Journal of Nanoscience and Nanotechnology 12 (2012) 1503–1506 ( abstract )
  381. Seung Mi Lee, Kyung Joong Kim, Dae Won Moon, Hanchul Kim,
    Optical and Electronic Properties of Hydrogenated Silicon Nanoclusters and Nitrogen Passivated Silicon Nanoclusters: A Density Functional Theory Study ,
    Journal of Nanoscience and Nanotechnology 12 (2012) 5835–5838 ( abstract )
  382. Wang Yanbiao, Chen Qian, Wang Jinlan,
    Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TMnOm Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1-6),
    Journal of Nanoscience and Nanotechnology 12 (2012) 6488–6493 ( abstract )
  383. Hongxia Chen, Daning Shi, Baolin Wang, Jingshan Qi,
    An Unbiased Structural Optimization of Zinc Sulfide Clusters (ZnS)n (n = 2-18),
    Journal of Computational and Theoretical Nanoscience 8 (2012) 2454–2461 ( abstract )
  384. Wu Peng et al.,
    Theoretical Study on the Possibility of SiC Nanotube as Gas Sensors for HCHO Detection,
    Journal of Computational and Theoretical Nanoscience 8 (2012) 2469–2473 ( abstract )
  385. Bin Lu, Zhao Guo, Lu Wang, Jijun Zhao,
    Competition Between Core-Shell and Hollow Cage Structures in the GanAsn (n = 10-15) Clusters,
    Journal of Computational and Theoretical Nanoscience 8 (2012) 2488–2491 ( abstract )
  386. Limei Yu, Haili Gao, Jijun Zhao, Jieshan Qiu, Chang Yu,
    Adsorption of Aromatic Heterocyclic Compounds on Pristine and Defect Graphene: A First-Principles Study,
    Journal of Computational and Theoretical Nanoscience 8 (2012) 2492–2497 ( abstract )
  387. Maria Bassiouk, Edgar Alvarez-Zauco, Vladimir A. Basiuk,
    Theoretical Analysis of the Effect of Surface Defects on Porphyrin Adsorption and Self-Assembly on Graphite,
    Journal of Computational and Theoretical Nanoscience 9 (2012) 532–540 ( abstract )
  388. Arthit Vongachariya et al.,
    The Surface Curvature Effect of Single-Walled Carbon Nanotube on Its Cation-TT Interaction with Monovalent Cations,
    Journal of Computational and Theoretical Nanoscience 9 (2012) 2107–2112 ( abstract )
  389. Chira R. Bhattacharjee, Chitraniva Datta, Gobinda Das, Rupam Chakrabarty, Paritosh Mondal,
    Induction of photoluminescence and columnar mesomorphism in hemi-disc salphen type Schiff bases via nickel(II) coordination,
    Polyhedron 33 (2012) 417–424 ( abstract )
  390. Chira R. Bhattacharjee, Chitraniva Datta, Gobinda Das & Paritosh Mondal,
    Oxovanadium (IV) complexes of bidentate [N,O] donor Schiff-base ligands: synthesis and mesomorphism,
    Phase Transitions 85 (2012) 956–972 ( abstract )
  391. Mahsa Zokaie, Unni Olsbye, Karl P. Lillerud, Ole Swang,
    A computational study on heteroatom distribution in zeotype materials,
    Microporous and Mesoporous Materials 158 (2012) 175–179 ( abstract )
  392. Chuan-Ming Wang, Yang-Dong Wang, Hong-Xing Liu, Zai-Ku Xie, Zhi-Pan Liu,
    Theoretical insight into the minor role of paring mechanism in the methanol-to-olefins conversion within HSAPO-34 catalyst,
    Microporous and Mesoporous Materials 158 (2012) 264–271 ( abstract )
  393. G. J. Corban et al.,
    Reactivity of di-iodine toward thiol: Desulfuration reaction of 5-nitro-2-mercapto-benzimidazole upon reaction with di-iodine,
    Heteroatom Chemistry 23 (2012) 498–511 ( abstract )
  394. Jie Li et al.,
    Hydrous alumina/silica double-layer surface coating of TiO2 pigment,
    Colloids and Surfaces A 407 (2012) 77–84 ( abstract )
  395. Fan Zhang et al.,
    Selective and effective adsorption of methyl blue by barium phosphate nano-flake,
    Journal of Colloid and Interface Science 386 (2012) 277–284 ( abstract )
  396. Thu Huong Ngo et al.,
    Emission characteristics of SPAN-80 activated ZnS nanocolloids,
    Journal of Luminescence 132 (2012) 2135–2142 ( abstract )
  397. H. Grimmer and B. Delley,
    Density functional calculations of polysynthetic Brazil twinning in α-quartz,
    Acta Crystallographica Section A 68 (2012) 359–365 ( abstract )
  398. B. Frostrup, D. Peters and A. D. Bond,
    Enantiomerically pure (1S,5R) and racemic 3-(1-benzothiophen-2-yl)-8-azoniabicyclo[3.2.1]oct-2-ene acetate,
    Acta Crystallographica Section C 68 (2012) o298–o301 ( abstract )
  399. Soumen Ghosh et al.,
    Crystal Structure and Electronic Properties of a Piroxicam Derivative: A Combined X-Ray Analysis and Quantum Mechanical Studies,
    Journal of Chemical Crystallography 42 (2012) 1067–1074 ( abstract )
  400. Baptiste Gault et al.,
    Atom probe microscopy investigation of Mg site occupancy within δ' precipitates in an Al-Mg-Li alloy,
    Scripta Materialia 66 (2012) 903–906 ( abstract )
  401. A. S. Fouda and H. M. El-Abbasy,
    Inhibitive Action of Ampicillin and Benzyl Penicillin Drugs for Corrosion of Type 304 Stainless Steel in 1.0 M HCl Solution,
    Corrosion 68 (2012) 015002 ( abstract )
  402. Weihua Wang et al.,
    Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper: A DFT and molecular dynamics study,
    Corrosion Science 61 (2012) 101–110 ( abstract )
  403. Shuangqing Sun et al.,
    Density functional theory study of imidazole, benzimidazole and 2-mercaptobenzimidazole adsorption onto clean Cu(1 1 1) surface,
    Corrosion Science 63 (2012) 140–147 ( abstract )
  404. Xiangjun Kuang, Xinqiang Wang and Gaobin Liu,
    A density functional theory study on the Ti/P binary cluster ions,
    Molecular Simulation 38 (2012) 102–111 ( abstract )
  405. X. Y. Cui et al.,
    First principles study of 3d transition metal doped Cu3N,
    Journal of Magnetism and Magnetic Materials 324 (2012) 3138–3143 ( abstract )
  406. Xuemei Ren et al.,
    Mutual effects of copper and phosphate on their interaction with γ-Al2O3: Combined batch macroscopic experiments with DFT calculations,
    Journal of Hazardous Materials 237–238 (2012) 199–208 ( abstract )
  407. Kaisa Naelapaa, Jacco van de Streek, Jukka Rantanen, Andrew D. Bond,
    Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculations: Application to piroxicam form III,
    Journal of Pharmaceutical Sciences 101 (2012) 4214–4219 ( abstract )
  408. Nae-Jen Wang, Chung-Ming Sun, Wen-Sheng Chung,
    A highly selective fluorescent chemosensor for Ag+ based on calix[4]arene with lower-rim proximal triazolylpyrenes,
    Sensors and Actuators B 171-172 (2012) 984–993 ( abstract )
  409. Yu Wang, Seon-Yeong Gwon, Sheng Wang, Sung-Hoon Kim,
    The synthesis and spectral properties of a stimuli-responsive D-π-A charge transfer dye based on indole donor and dicyanomethylene acceptor moiety,
    Spectrochimica Acta Part A 86 (2012) 294–298 ( abstract )
  410. Eun-Mi Lee, Seon-Yeong Gwon, Young-A Son, Sung-Hoon Kim,
    Squarylium-based chromogenic anion sensors,
    Spectrochimica Acta Part A 95 (2012) 25–28 ( abstract )
  411. Seon-Yeong Gwon, Eun-Mi Lee, Sung-Hoon Kim,
    Hemicyanine-based colorimetric chemosensors: Different recognition mechanisms for CN- sensing,
    Spectrochimica Acta Part A 96 (2012) 77–81 ( abstract )
  412. Young In Jhon, Shou-En Zhu, Jong-Hyun Ahn, Myung S. Jhon,
    The mechanical responses of tilted and non-tilted grain boundaries in graphene,
    Carbon 50 (2012) 3708–3716 ( abstract )
  413. Shinji Nakanishi, Fuminori Mizuno, Kunihiro Nobuhara, Takeshi Abe, Hideki Iba,
    Influence of the carbon surface on cathode deposits in non-aqueous Li-O2 batteries,
    Carbon 50 (2012) 4794–4803 ( abstract )
  414. Wenqiang Ma and Fuyi Chen,
    Optical and electronic properties of Cu doped Ag clusters,
    Journal of Alloys and Compounds 541 (2012) 79–83 ( abstract )
  415. Weiliang Wang, Zhibing Li,
    Graphene with the secondary amine-terminated zigzag edge as a line electron emitter,
    Applied Physics A 109 (2012) 353–356 ( abstract )
  416. Chira R. Bhattacharjee, Pankaj Goswami, Paritosh Mondal,
    Synthesis, reactivity, thermal, electrochemical and magnetic studies on iron(III) complexes of tetradentate Schiff base ligands,
    Inorganica Chimica Acta 387 (2012) 86–92 ( abstract )
  417. Shuai Wang, Jinqiang Liu, Chao Qian and Xinzhi Chen,
    Synthetic and mechanistic investigation of piperonyl butoxide from dihydrosafrole,
    Research on Chemical Intermediates 38 (2012) 147–160 ( abstract )
  418. H.M. Zhang and B. Wu,
    Study of Copolymerization Mechanism between Vinyl-POSS and Citronellal with Quantum Chemistry Program Based on DFT,
    Advanced Materials Research 391-392 (2012) 1498–1502 ( abstract )
  419. Wen Wen Qu, Wen Jin, Jing Yu Xu, Shu Yang, Jin Hui Peng,
    A Theoretical Investigation of the Thermal Decomposition of Zinc Acetate and Zn-Oxo Complex Based on the Pyrolysis Characteristics of the Zinc-Containing Spent Catalyst,
    Advanced Materials Research 538-541 (2012) 2438–2443 ( abstract )
  420. Jian Jun Cui, Fei Sun, Jian Xin Zhang,
    Site Preference of Refractory Elements in Ni-Based Single-Crystal Superalloys Alloying with Ru: From First Principles,
    Advanced Materials Research 554-556 (2012) 3–12 ( abstract )
  421. Ru Song Li, Bin He, Quan Hu Zhang, Guo Xun Ji,
    Density Functional Theory Calculation of Properties of Point Defects in δ-Plutonium,
    Advanced Materials Research 627 (2012) 672–677 ( abstract )
  422. Zhi-Wei Zhao, Jing Wang, Hui-Yan Zhao, Ying Liu,
    Possible Si-based half-metallic materials: MnSi46 clathrates,
    Modern Physics Letters B 26 (2012) 1250114 ( abstract )
  423. Wei Zhang, Shu-Yao Yan, Zeng-Xia Zhao, Hong-Xing Zhang,
    Stabilities and fragmentation behaviors of Agn clusters (n = 2-34),
    Journal of Theoretical and Computational Chemistry 11 (2012) 953–964 ( abstract )
  424. Dorian A. H. Hanaor, Mohammed H. N. Assadi, Sean Li, Aibing Yu and Charles C. Sorrell,
    Ab initio study of phase stability in doped TiO2,
    Computational Mechanics 50 (2012) 185–194 ( abstract )
  425. Lihua Dong, Bing Yin, Li Zhang, Yansheng Yin, Yijun Zhang,
    Theoretical study of the effect of nickel and tin doping in copper clusters,
    Synthetic Metals 162 (2012) 119–125 ( abstract )
  426. Amarjyoti Kalita, Monalisha Boruah, Dhaneswar Das and Swapan K. Dolui,
    Ethylene polymerization on polymer supported Ziegler-Natta catalyst,
    Journal of Polymer Research 19 (2012) 9892 ( abstract )
  427. Jung-Young Park et al.,
    pH triggered switching dye sensor based on furan and pyrone units,
    Fibers and Polymers 13 (2012) 159–161 ( abstract )
  428. Kumari P. Pramoda, Khine Y. Mya, Ting T. Lin, Xuehong Lu, Chaobin He,
    Investigation of thermomechanical properties and matrix-filler interaction on polyimide/graphene oxide composites,
    Polymer Engineering & Science 52 (2012) 2530–2536 ( abstract )
  429. Jinli Zhang, Xuezhi Yang, You Han, Wei Li, Jingkang Wang,
    Measurement and correlation for solubility of levofloxacin in six solvents at temperatures from 288.15 to 328.15 K,
    Fluid Phase Equilibria 335 (2012) 1–7 ( abstract )
  430. Shobha K. Nagappayya, Vilas G. Gaikar & Sk. Musharaf Ali,
    Designing of ligands for solvent extraction of Cs+ using molecular modeling approach,
    Desalination and Water Treatment 38 (2012) 1–7 ( abstract )
  431. ZhiWei Zhao, Jing Wang and Ying Liu,
    Surface geometry and magnetism of Eu@C60 monolayer on Ag(111),
    SCIENCE CHINA Physics, Mechanics & Astronomy 55 (2012) 1589–1593 ( abstract )
  432. Lei Hong-Wen, Zhang Hong, Gong Min and Wu Wei-Dong,
    A Potential Hydrogen-Storage Media: C2H4 and C5H5 Molecules Doped with Rare Earth Atoms,
    Chinese Physics Letters 29 (2012) 126801 ( abstract )
  433. Sheng Chun-Qi et al.,
    Electronic structure of PCBM,
    Chinese Physics B 21 (2012) 017102 ( abstract )
  434. Tang Pei-Zhe, Liu Hai-Tao, Zhu Jie, Wang Shan-Ying and Duan Wen-Hui,
    Role of Ga-doping in iron-gallium alloy clusters,
    Chinese Physics B 21 (2012) 027104 ( abstract )
  435. Zhang Jie, Liang Er-Jun, Sun Qiang and Jia Yu,
    Oxygen vacancy formation and migration in Sr- and Mg-doped LaGaO3: a density functional theory study,
    Chinese Physics B 21 (2012) 047201 ( abstract )
  436. Zhang Meng, Feng Xiao-Juan, Zhao Li-Xia, Zhang Hong-Yu and Luo You-Hua,
    High stability of the goldalloy fullerenes: A density functional theory investigation of M12@Au20 (M = Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters,
    Chinese Physics B 21 (2012) 056102 ( abstract )
  437. Jin Lei, Fu Hong-Gang, Xie Ying and Yu Hai-Tao,
    Field emission properties of capped carbon nanotubes doped by alkali metals: a theoretical investigation,
    Chinese Physics B 21 (2012) 057901 ( abstract )
  438. Wang Tao, Guo Qing, Liu Yan and Sheng Kuang,
    A comparative investigation of an AB- and AA-stacked bilayer graphene sheet under an applied electric field: A density functional theory study,
    Chinese Physics B 21 (2012) 067301 ( abstract )
  439. Chen Li-Qun, Peng Xiao-Fang and Yu Tao,
    Energetics and electronic structure of refractory elements in the dislocation of NiAl,
    Chinese Physics B 21 (2012) 087102 ( abstract )
  440. Zhang Xiu-Rong, Yang Xing and Ding Xun-Lei,
    Chiral structures and tunable magnetic moments in 3d transition metal doped Pt6 clusters,
    Chinese Physics B 21 (2012) 093601 ( abstract )
  441. Tang Chun-Mei et al.,
    Density functional calculations on 13-atom Pd12M (M = Sc-Ni) bimetallic clusters,
    Chinese Physics B 21 (2012) 117101 ( abstract )
  442. Zhuxia Zhang et al.,
    DFT Studies of Ag-Loading Intrinsic and Functionalized Single-Walled Carbon Nanotubes,
    Chinese Journal of Chemistry 30 (2012) 121–126 ( abstract )
  443. Minhua Zhang, Ruzhen Li, Yingzhe Yu,
    A DFT Study on the Structure and Properties of Cu/Cr2O3 Catalyst,
    Chinese Journal of Chemistry 30 (2012) 771–778 ( abstract )
  444. Jiangang Yao, Bin Xu, Yuanxu Wang,
    Ground State Structures, Electronic and Magnetic Properties of ScnFe (n=2-10) Clusters,
    Chinese Journal of Chemistry 30 (2012) 905–913 ( abstract )
  445. Gui-long Xie, Yong-hong Zhang and Shi-ping Huang,
    Glass Formation of n-Butanol: Coarse-grained Molecular Dynamics Simulations Using Gay-Berne Potential Model,
    Chinese Journal of Chemical Physics 25 (2012) 177–185 ( abstract )
  446. Fu-Lan Zhang, Bang-Jiang Wan, Hui-Sheng Huang,
    A Computational Study on the Mechanism for the K2CO3-catalyzed Reaction of Carbon Dioxide and 1-Chlo-2-propanol,
    Chinese Journal of Structural Chemistry 31 (2012) 93–99 ( abstract )
  447. Liang Yan-Hui et al.,
    Two Novel Nitrogen-rich Energetic Coordination Compounds M2(DAT)5(H2O)3(TNR)2 (M=Zn and Co): synthesis, Characterization, Thermal Properties and Sensitivity,
    Chinese Journal of Structural Chemistry 31 (2012) 327–338 ( abstract )
  448. Li Gui-Fa, Lu Shi-Qiang, Peng Ping,
    Theoretical Study of Geometric Structures for Ground-state AlnC(n =2-7) Clusters,
    Chinese Journal of Structural Chemistry 31 (2012) 582–590 ( abstract )
  449. Wen-Feng Xu et al.,
    Addition Mechanisms of Phenol toward Formaldehyde under Acidic Condition: a Theoretical Investigation,
    Chinese Journal of Structural Chemistry 31 (2012) 821–828 ( abstract )
  450. Li Rui, Tang Yong-Jian, Zhang Hong,
    Density Functional Theory Study of MoO3 Molecule Encapsulated inside Single-walled Carbon Nanotubes,
    Chinese Journal of Structural Chemistry 31 (2012) 1634–1640 ( abstract )
  451. Jiang Qian, Chu Wei, Sun Wen-Jing, Liu Feng-Si, Xue Ying,
    A DFT Study of Methane Adsorption on Nitrogen-Containing Organic Heterocycles,
    Acta Physico-Chimica Sinica 28 (2012) 1101–1106 ( abstract )
  452. Zhao Wei-Na et al.,
    Coverage-Dependent Adsorption of X Clusters (X=Pt-Au, Au-Au) on the Defect-Free (3x2) TiO2(110) Surface,
    Acta Physico-Chimica Sinica 28 (2012) 1861–1868 ( abstract )
  453. Zhi-wei Huang et al.,
    Structural, thermodynamics and elastic properties of Mg17Al12, Al2Y and Al4Ba phases by first-principles calculations,
    Journal of Central South University 19 (2012) 1475–1481 ( abstract )
  454. N. A. Inogamov et al.,
    Two-temperature thermodynamic and kinetic properties of transition metals irradiated by femtosecond lasers,
    AIP Conf. Proc. 1464 (2012) 593–608 ( abstract )
  455. Zhifan Chen and Alfred Z Msezane,
    Optical absorption spectrum of Ce@C82,
    Journal of Physics: Conference Series 388 (2012) 022071 ( abstract )
  456. L Reatto et al.,
    Novel substrates for Helium adsorption: Graphane and Graphene-Fluoride,
    Journal of Physics: Conference Series 400 (2012) 012010 ( abstract )
  457. Abhijit Chatterjee,
    Application of Reactivity Indices Within Density Functional Theory to Rationale Chemical Interactions,
    Structure and Bonding 149 (2012) 159–186 ( abstract )

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