DMol³ Scientific References - 2012

1. 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 )
2. 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 )
3. Zeyuan Ni et al.,
   Tunable Bandgap in Silicene and Germanene,
   Nano Letters 12 (2012) 113–118 ( abstract )
4. 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 )
5. Shengli Zhang, Yonghong Zhang, Shiping Huang and Chunru Wang,
   Theoretical investigations of sp-sp² hybridized zero-dimensional fullerenynes,
   Nanoscale 4 (2012) 2839–2842 ( abstract )
6. 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 )
7. 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 )
8. 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 )
9. 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 )
10. B. Kiran et al.,
    (PbS)₃₂: A baby crystal,
    Journal of Chemical Physics 136 (2012) 024317 ( abstract )
11. 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 )
12. 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 )
13. 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 Al_n (n = 2-25),
    Journal of Chemical Physics 136 (2012) 084703 ( abstract )
14. Wenchao Li et al.,
    Trapping of excess electrons at the microhydrated protonated amino groups in proteins,
    Journal of Chemical Physics 136 (2012) 105101 ( abstract )
15. 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 )
16. Shun Yu et al.,
    Inhomogeneous charge transfer within monolayer zinc phthalocyanine absorbed on TiO₂(110),
    Journal of Chemical Physics 136 (2012) 154703 ( abstract )
17. Yanbiao Wang, Guangfen Wu, Jinli Du, Mingli Yang, and Jinlan Wang,
    Comparative ab Initio Study of CO Adsorption on Sc_n and Sc_nO (n = 2-13) Clusters,
    J. Phys. Chem. A 116 (2012) 93–97 ( abstract )
18. 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 MnAu_n (n = 1-16),
    J. Phys. Chem. A 116 (2012) 1493–1502 ( abstract )
19. 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 )
20. Gordon J. Kearley et al.,
    Methyl Dynamics Flattens Barrier to Proton Transfer in Crystalline Tetraacetylethane,
    J. Phys. Chem. A 116 (2012) 2283–2291 ( abstract )
21. 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 )
22. 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 )
23. 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 )
24. 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 )
25. 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 )
26. 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 )
27. 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 )
28. 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 )
29. Eduardo Cuervo Reyes and Reinhard Nesper,
    Electronic Structure and Properties of the Alkaline Earth Monosilicides,
    J. Phys. Chem. C 116 (2012) 2536–2542 ( abstract )
30. 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 )
31. 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 )
32. 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 )
33. Ping-Han Tsai et al.,
    Immobilization of Na Ions for Substantial Power Factor Enhancement: Site-Specific Defect Engineering in Na_0.8CoO₂,
    J. Phys. Chem. C 116 (2012) 4324–4329 ( abstract )
34. 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 )
35. 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 )
36. 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 )
37. 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 )
38. 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 )
39. 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 )
40. 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 )
41. 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 )
42. 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 )
43. 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 )
44. 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 )
45. Fengyun Chen et al.,
    Interactions in different domains of truxenone supramolecular assembly on Au(111),
    Physical Chemistry Chemical Physics 14 (2012) 3980–3986 ( abstract )
46. 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 C_x(BN)_y compounds,
    Physical Chemistry Chemical Physics 14 (2012) 4391–4397 ( abstract )
47. 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 )
48. 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 )
49. 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 )
50. 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 )
51. Kai Feng et al.,
    NaGe₃P₃: a new ternary germanium phosphide featuring an unusual [Ge₃P₇] ring,
    Dalton Transactions 41 (2012) 484–489 ( abstract )
52. 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 )
53. Taishan Wang et al.,
    Preparation and ESR study of Sc₃C₂@C₈₀ bis-addition fulleropyrrolidines,
    Dalton Transactions 41 (2012) 2567–2570 ( abstract )
54. 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 )
55. 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 )
56. Sayaka Uchida et al.,
    Selective Sorption of Olefins by Halogen-Substituted Macrocation-Polyoxometalate Porous Ionic Crystals,
    Chemistry of Materials 24 (2012) 325–330 ( abstract )
57. 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 )
58. 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 )
59. 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 )
60. Yang Li et al.,
    Initial Hydrogenations of Pyridine on MoP(001): A Density Functional Study,
    Langmuir 28 (2012) 3129–3137 ( abstract )
61. 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 )
62. 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 )
63. 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 )
64. 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 )
65. Jun Zhang et al.,
    Monolayered adatom aggregation induced by metallofullerene molecules on Cu(100),
    Surface Science 606 (2012) 78–82 ( abstract )
66. 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 )
67. 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 )
68. 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 )
69. 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 )
70. Lizhi Wang,
    Adsorption of formaldehyde (HCOH) molecule on the SiC sheet: A first-principles study,
    Applied Surface Science 258 (2012) 6688–6691 ( abstract )
71. 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 )
72. 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 )
73. 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 )
74. Kajornsak Faungnawakij et al.,
    Sr-Mg Mixed Oxides as Biodiesel Production Catalysts,
    ChemCatChem 4 (2012) 209–216 ( abstract )
75. 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 )
76. 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 )
77. 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 )
78. 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 )
79. 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 )
80. Xiangjun Kuang, Xinqiang Wang and Gaobin Liu,
    Geometrical structures and possible dissociation channels of MnP_n⁺ (n = 2-8) binary cluster ions,
    Structural Chemistry 23 (2012) 29–35 ( abstract )
81. John Gaff, Stefan Franzen,
    Resonance Raman enhancement of pyridine on Ag clusters,
    Chemical Physics 397 (2012) 34–41 ( abstract )
82. Qiong Ran, Chuan-Hui Zhang, Jiang Shen,
    Silicene-like beryllium encapsulated nanowires,
    Chemical Physics 397 (2012) 42–47 ( abstract )
83. 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 )
84. 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 )
85. 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 )
86. 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 )
87. 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 )
88. 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 )
89. 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 )
90. 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 )
91. 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 )
92. Yifang Ouyang, Peng Wang, Peng Xiang, Hongmei Chen, Yong Du,
    Density-functional theory study of Al_n and Al_n-1Mg (n = 2-17) clusters,
    Computational and Theoretical Chemistry 984 (2012) 68–75 ( abstract )
93. 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 )
94. 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 )
95. 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 )
96. 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 )
97. 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 )
98. 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 )
99. Chuan-Hui Zhang, Qiong Ran, Jiang Shen,
    Structural stability of silicene-like nanotubes,
    Computer Physics Communications 183 (2012) 30–33 ( abstract )
100. 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 )
101. 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 )
102. 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 )
103. 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 )
104. 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 )
105. 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 )
106. 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 )
107. 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 )
108. 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 )
109. Zhongfeng Geng, Minhua Zhang, Yingzhe Yu,
     Theoretical investigation on pyrolysis mechanism of glycerol,
     Fuel 93 (2012) 92–98 ( abstract )
110. 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 )
111. 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 )
112. 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 )
113. 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 )
114. 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 )
115. 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 )
116. Yue Peng et al.,
     Manganese doped CeO₂-WO₃ catalysts for the selective catalytic reduction of NO_x with NH₃: An experimental and theoretical study,
     Catalysis Communications 19 (2012) 127–131 ( abstract )
117. 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 )
118. 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 )
119. Bisheng Tan et al.,
     An important factor in relation to shock-induced chemistry: resonance energy,
     Journal of Molecular Modeling 18 (2012) 583–589 ( abstract )
120. 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 )
121. 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 )
122. Yue Peng et al.,
     Alkali Metal Poisoning of a CeO₂-WO₃ Catalyst Used in the Selective Catalytic Reduction of NO_x with NH₃: an Experimental and Theoretical Study,
     Environmental Science and Technology 46 (2012) 2864–2869 ( abstract )
123. Shaoren Li et al.,
     Formaldehyde oxidation on the Pt/TiO₂(101) surface: A DFT investigation,
     Journal of Organometallic Chemistry 704 (2012) 38–48 ( abstract )
124. 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 )
125. 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 )
126. 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 )
127. Anupama Mallikarjunan et al.,
     Silicon precursor development for advanced dielectric barriers for VLSI technology,
     Microelectronic Engineering 92 (2012) 83–85 ( abstract )
128. Hong-Wen Lei, Hong Zhang,
     Boundary effect on the adsorption properties of H₂ on charged MgC_aH_b complex,
     International Journal of Quantum Chemistry 112 (2012) 566–574 ( abstract )
129. 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 )
130. 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 )
131. 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 )
132. 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 )
133. Guosheng Shi, Yihong Ding, Haiping Fang,
     Unexpectedly strong anion-π interactions on the graphene flakes,
     Journal of Computational Chemistry 33 (2012) 1328–1337 ( abstract )
134. Song Zhang, Hong Kuan Yuan, Hong Chen, An Long Kuang, Bo Wu,
     Electric dipole moments and polarizabilities of small Bi_n (n=2-24, 40, 80) clusters,
     physica status solidi (b) 249 (2012) 62–68 ( abstract )
135. 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 )
136. 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 )
137. Yongliang Yong et al.,
     Coalescence of B_nN_n fullerenes: A new pathway to produce boron nitride nanotubes with small diameter,
     Physics Letters A 376 (2012) 1465–1467 ( abstract )
138. Jin Lv, Xi Bai, Jian-Feng Jia, Xiao-Hong Xu, Hai-Shun Wu,
     Structural, electronic and magnetic properties of Co_nRh (n=1-8) clusters from density functional calculations,
     Physica B: Condensed Matter 407 (2012) 14–21 ( abstract )
139. 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 )
140. 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 )
141. M. V. Ryzhkov and B. Delley,
     Geometry, electronic structure, and magnetic ordering of iron-carbon nanoparticles,
     Theoretical Chemistry Accounts 131 (2012) 1144 ( abstract )
142. 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 )
143. Shu-Yao Yan, Wei Zhang, Zeng-Xia Zhao, Wen-Cai Lu and Hong-Xing Zhang,
     Geometries and stabilities of Ag_n^ν (ν =±1, 0; n = 21-29) clusters,
     Theoretical Chemistry Accounts 131 (2012) 1200 ( abstract )
144. 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 Electrochemcal Science 7 (2012) 1027–1044 ( article )
145. 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 )
146. 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 )
147. 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 9 (2012) 1369–1379 ( abstract )
148. 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 )
149. 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 )
150. 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 )
151. Bin Lu, Zhao Guo, Lu Wang, Jijun Zhao,
     Competition Between Core-Shell and Hollow Cage Structures in the Ga_nAs_n (n = 10-15) Clusters,
     Journal of Computational and Theoretical Nanoscience 8 (2012) 2488–2491 ( abstract )
152. 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 )
153. 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 )
154. H. Grimmer and B. Delley,
     Density functional calculations of polysynthetic Brazil twinning in α-quartz,
     Acta Crystallographica Section A 68 (2012) 359–365 ( abstract )
155. 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 )
156. 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 )
157. 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 )
158. 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 )
159. 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 )
160. Jung-Young Park et al.,
     pH triggered switching dye sensor based on furan and pyrone units,
     Fibers and Polymers 13 (2012) 159–161 ( abstract )
161. 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 )
162. Sheng Chun-Qi et al.,
     Electronic structure of PCBM,
     Chinese Journal of Physics B 21 (2012) 017102 ( abstract )
163. 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 Journal of Physics B 21 (2012) 027104 ( abstract )
164. 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 Journal of Physics B 21 (2012) 047201 ( abstract )
165. 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 )
166. 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 )
167. Jiangang Yao, Bin Xu, Yuanxu Wang,
     Ground State Structures, Electronic and Magnetic Properties of Sc_nFe (n=2-10) Clusters,
     Chinese Journal of Chemistry 30 (2012) 905–913 ( abstract )
168. 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 )
169. 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 )