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 - 2013

  1. Huazhe Yang, Chen Liu, Peng Wan, Lili Tan and Ke Yang,
    Study of second phase in bioabsorbable magnesium alloys: Phase stability evaluation via Dmol3 calculation,
    APL Materials 1 (2013) 052104 ( abstract )
  2. Xian-Wei Liu et al.,
    Phenothiazine Derivative-Accelerated Microbial Extracellular Electron Transfer in Bioelectrochemical System,
    Scientific Reports 3 (2013) 1616 ( abstract )
  3. Ruge Quhe et al.,
    Tunable band gap in few-layer graphene by surface adsorption,
    Scientific Reports 3 (2013) 1794 ( abstract )
  4. Yumin Chen, Ke Deng, Xiaohui Qiu & Chen Wang,
    Visualizing Cyclic Peptide Hydration at the Single-Molecule Level,
    Scientific Reports 3 (2013) 2461 ( abstract )
  5. Hui Liu, Xiaoming Cao, Jianmao Yang, Xue-Qing Gong & Xiangyang Shi,
    Dendrimer-mediated hydrothermal synthesis of ultrathin gold nanowires
    Scientific Reports 3 (2013) 3181 ( abstract )
  6. D. F. Tracey, B. Delley, D. R. McKenzie, and O. Warschkow,
    Molecular adsorption on silicon (001): A systematic evaluation of size effects in slab and cluster models,
    AIP Advances 3 (2013) 042117 ( abstract )
  7. Yingfeng Li et al.,
    The over-step coalescence of carbon atoms on copper surface in the CVD growth of graphene: density functional calculations,
    AIP Advances 3 (2013) 052130 ( abstract )
  8. M. H. N. Assadi, S. Li and A. B. Yu,
    Selecting the suitable dopants: electronic structures of transition metal and rare earth doped thermoelectric sodium cobaltate,
    RSC Advances 3 (2013) 1442–1449 ( abstract )
  9. Zhifeng Liu, Xinqiang Wang and Hengjiang Zhu,
    New nanomaterials based on In12As12 cages: an ab initio bottom-up study,
    RSC Advances 3 (2013) 1450–1459 ( abstract )
  10. Dongpeng Yan et al.,
    Regular assembly of 9-fluorenone-2,7-dicarboxylate within layered double hydroxide and its solid-state photoluminescence: a combined experiment and computational study,
    RSC Advances 3 (2013) 4303–4310 ( abstract )
  11. Jing-xiang Zhao, Hong-xia Wang, Yue-jie Liu, Qing-hai Cai and Xuan-zhang Wang,
    Catalyst-free achieving of controllable carbon doping of boron nitride nanosheets by CO molecules: a theoretical prediction,
    RSC Advances 3 (2013) 4917–4926 ( abstract )
  12. Peng Zhang, Sheng-Hao Han, Hui Yua and Yang Liu,
    A calculating proof on hydrogen bonding in ordinary ice by the first-principles density functional theory,
    RSC Advances 3 (2013) 6646–6649 ( abstract )
  13. Rafael Pacheco-Contreras et al.,
    Determination of the energy landscape of Pd12Pt1 using a combined genetic algorithm and threshold energy method,
    RSC Advances 3 (2013) 11571–11579 ( abstract )
  14. Riguang Zhang, Jingrui Li and Baojun Wang,
    The effect of Si/Al ratios on the catalytic activity of CuY zeolites for DMC synthesis by oxidative carbonylation of methanol: a theoretical study,
    RSC Advances 3 (2013) 12287–12298 ( abstract )
  15. Ana Caroline V. Martins et al.,
    An ab initio explanation of the activation and antagonism strength of an AMPA-sensitive glutamate receptor,
    RSC Advances 3 (2013) 14988–14992 ( abstract )
  16. Dianyong Tang and Jin Zhan,
    Theoretical investigation on CO oxidation catalyzed by a copper nanocluster,
    RSC Advances 3 (2013) 15225–15236 ( abstract )
  17. Ekaterina N. Voronina and Lev S. Novikov,
    Ab initio study of unzipping processes in carbon and boron nitride nanotubes under atomic oxygen impact,
    RSC Advances 3 (2013) 15362–15367 ( abstract )
  18. Gang Wang, Gang Chen, Yaoguang Yu, Xin Zhoub and Yujie Teng,
    Mixed solvothermal synthesis of hierarchical ZnIn2S4 spheres: specific facet-induced photocatalytic activity enhancement and a DFT elucidation,
    RSC Advances 3 (2013) 18579–18586 ( abstract )
  19. Maojie Xu et al.,
    Group III dopant segregation and semiconductor-to-metal transition in ZnO nanowires: a first principles study,
    RSC Advances 3 (2013) 19793–19797 ( abstract )
  20. Mikaela Lindgren and Itai Panas,
    Impact of additives on zirconium oxidation by water: mechanistic insights from first principles,
    RSC Advances 3 (2013) 21613–21619 ( abstract )
  21. Hua-Xi Zhang, Ming Zhao, and Qing Jiang,
    Effect of oxygen vacancies on electronic structures and field emission properties of TiO2 nanotubes: A density-functional theory investigation,
    Applied Physics Letters 103 (2013) 023111 ( abstract )
  22. Xianlong Wang, Xiaohong Zheng, and Zhi Zeng,
    Ferromagnetic sandwich-like wires constructed with transition metals and anthracene,
    Applied Physics Letters 103 (2013) 032404 ( abstract )
  23. Tao Wang, Bin Yu, Yan Liu, and M. Jamal Deen,
    Investigation of electrically induced migration of copper on graphene surfaces: Theory and experiments,
    Applied Physics Letters 103 (2013) 073104 ( abstract )
  24. N. Gao, J. C. Li and Q. Jiang,
    A comparable study of structural and electrical transport properties of Al and Cu nanowires using first-principle calculations,
    Applied Physics Letters 103 (2013) 263108 ( abstract )
  25. Yanzong Wang et al.,
    Tunable electronic properties of ZnO nanowires and nanotubes under a transverse electric field,
    Journal of Applied Physics 113 (2013) 034301 ( abstract )
  26. Hongyu Zhang et al.,
    Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability,
    Journal of Applied Physics 113 (2013) 044309 ( abstract )
  27. F. Tavazza, S. Barzilai, D. T. Smith, and L. E. Levine,
    The increase in conductance of a gold single atom chain during elastic elongation,
    Journal of Applied Physics 113 (2013) 054316 ( abstract )
  28. M. Hussein. N. Assadi and Dorian A. H. Hanaor,
    Theoretical study on copper's energetics and magnetism in TiO2 polymorphs,
    Journal of Applied Physics 113 (2013) 233913 ( abstract )
  29. S. Barzilai, F. Tavazza, and L. E. Levine,
    Disparate effects of an O2 internal impurity on the elongation and quantum transport of gold and silver nanowires,
    Journal of Applied Physics 114 (2013) 074315 ( abstract )
  30. Pooja Srivastava, B. J. Nagare, Dilip G. Kanhere and Prasenjit Sen,
    Electronic structure of the spin gapless material Co-doped PbPdO2,
    Journal of Applied Physics 114 (2013) 103709 ( abstract )
  31. Jing Wang, Jingbo Li, Shu-Shen Li and Ying Liu,
    Hydrogen storage by metalized silicene and silicane,
    Journal of Applied Physics 114 (2013) 124309 ( abstract )
  32. Kouichi Tanaka et al.,
    Enhanced heat transfer through filler-polymer interface by surface-coupling agent in heat-dissipation material: A non-equilibrium molecular dynamics study,
    Journal of Applied Physics 114 (2013) 193512 ( abstract )
  33. K. M. Fair et al.,
    Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles,
    Physical Review B 87 (2013) 014102 ( abstract )
  34. O. Zaharko et al.,
    Source of magnetic anisotropy in quasi-two-dimensional XY {Cu4(tetrenH5)W(CN)8]4.7.2H2O)}n bilayer molecular magnet,
    Physical Review B 87 (2013) 024406 ( abstract )
  35. A. P. Litvinchuk, Phoung Doan, Zhongjia Tang, and Arnold M. Guloy,
    Lattice dynamics of Ti-based pnictide superconductors Ba1-xNaxTi2Sb2O,
    Physical Review B 87 (2013) 064505 ( abstract )
  36. Menghao Wu, J. D. Burton, Evgeny Y. Tsymbal, Xiao Cheng Zeng, and Puru Jena,
    Hydroxyl-decorated graphene systems as candidates for organic metal-free ferroelectrics, multiferroics, and high-performance proton battery cathode materials,
    Physical Review B 87 (2013) 081406 ( abstract )
  37. Amelia Bengtson, Dane Morgan, and Udo Becker,
    Spin state of iron in Fe3O4 magnetite and h-Fe3O4,
    Physical Review B 87 (2013) 155141 ( abstract )
  38. R. V. Pisarev et al.,
    Lattice dynamics of piezoelectric copper metaborate CuB2O4,
    Physical Review B 88 (2013) 024301 ( abstract )
  39. C. Monney et al.,
    Resonant inelastic x-ray scattering at the Fe L3 edge of the one-dimensional chalcogenide BaFe2Se3,
    Physical Review B 88 (2013) 165103 ( abstract )
  40. Guinevere A. Giffin, Gregory M. Haugen, Steven J. Hamrock, and Vito Di Noto,
    Interplay between Structure and Relaxations in Perfluorosulfonic Acid Proton Conducting Membranes,
    J. Am. Chem. Soc. 135 (2013) 822–834 ( abstract )
  41. Junji Inukai et al.,
    Direct STM Elucidation of the Effects of Atomic-Level Structure on Pt(111) Electrodes for Dissolved CO Oxidation,
    J. Am. Chem. Soc. 135 (2013) 1476–1490 ( abstract )
  42. Chunyan Liu et al.,
    CO Self-Promoting Oxidation on Nanosized Gold Clusters: Triangular Au3 Active Site and CO Induced O-O Scission,
    J. Am. Chem. Soc. 135 (2013) 2583–2595 ( abstract )
  43. Qiao Sun et al.,
    Charge-Controlled Switchable CO2 Capture on Boron Nitride Nanomaterials,
    J. Am. Chem. Soc. 135 (2013) 8246–8253 ( abstract )
  44. Chunyan Liu, Sisi Lin, Yong Pei, and Xiao Cheng Zeng,
    Semiring Chemistry of Au25(SR)18: Fragmentation Pathway and Catalytic Active site,
    J. Am. Chem. Soc. 135 (2013) 18067-18079 ( abstract )
  45. Lei Li et al.,
    CO Oxidation on TiO2 (110) Supported Subnanometer Gold Clusters: Size and Shape Effects,
    J. Am. Chem. Soc. 135 (2013) 19336-19346 ( abstract )
  46. Yafei Li and Zhongfang Chen,
    XH/π (X = C, Si) Interactions in Graphene and Silicene: Weak in Strength, Strong in Tuning Band Structures,
    J. Phys. Chem. Lett. 4 (2013) 269–275 ( abstract )
  47. Yihan Ma et al.,
    Electron Spin Manipulation via Encaged Cluster: Differing Anion Radicals of Y2@C82-Cs, Y2C2@C82-Cs, and Sc2C2@C82-Cs,
    J. Phys. Chem. Lett. 4 (2013) 464–467 ( abstract )
  48. Menghao Wu, Xiao Cheng Zeng, and Puru Jena,
    Unusual Magnetic Properties of Functionalized Graphene Nanoribbons,
    J. Phys. Chem. Lett. 4 (2013) 2482–2488 ( abstract )
  49. Jian-Ying Zhao, Feng-Qi Zhao, Si-Yu Xu, and Xue-Hai Ju,
    DFT Studies on Doping Effect of Al12X: Adsorption and Dissociation of H2O on Al12X Clusters,
    J. Phys. Chem. A 117 (2013) 2213–2212 ( abstract )
  50. Huai-Wen Yang et al.,
    Structures and Electronic Properties of the SiAun (n = 17-20) Clusters,
    J. Phys. Chem. A 117 (2013) 2672–2677 ( abstract )
  51. J. Cabalo, R. Sausa,
    Theoretical and Experimental Study of the C-H Stretching Overtones of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12 hexaazaisowurtzitane (CL20),
    J. Phys. Chem. A 117 (2013) 9039-9046 ( abstract )
  52. Jian-Ying Zhao, Yu Zhang, Feng-Qi Zhao, and Xue-Hai Ju,
    Adsorption of Carbon Dioxide on Al12X Clusters Studied by Density Functional Theory: Effect of Charge and Doping,
    J. Phys. Chem. A 117 (2013) 12519-12528 ( abstract )
  53. Anik Sen, Debashis Sahu, and Bishwajit Ganguly,
    In Silico Studies toward Understanding the Interactions of DNA Base Pairs with Protonated Linear/Cyclic Diamines,
    J. Phys. Chem. B 117 (2013) 9840–9850 ( abstract )
  54. Artem O. Surov et al.,
    Novel 1,2,4-Thiadiazole Derivatives: Crystal Structure, Conformational Analysis, Hydrogen Bond Networks, Calculations, and Thermodynamic Characteristics of Crystal Lattices,
    J. Phys. Chem. B 117 (2013) 10414-10429 ( abstract )
  55. Jamieson K. Christie, Richard I. Ainsworth, Devis Di Tommaso, and Nora H. de Leeuw,
    Nanoscale Chains Control the Solubility of Phosphate Glasses for Biomedical Applications,
    J. Phys. Chem. B 117 (2013) 10652-10657 ( abstract )
  56. Xue-mei Zhang et al.,
    Triphenylene Substituted Pyrene Derivative: Synthesis and Single Molecule Investigation,
    J. Phys. Chem. C 117 (2013) 307–312 ( abstract )
  57. Jeongnam Kim, Andreas Jentys, Sarah M. Maier, and Johannes A. Lercher,
    Characterization of Fe-Exchanged BEA Zeolite Under NH3 Selective Catalytic Reduction Conditions,
    J. Phys. Chem. C 117 (2013) 986–993 ( abstract )
  58. Ramin Ekhteiari Salmas et al.,
    Silver-Sodium Ion Exchange Dynamics in LTA Zeolite Membranes,
    J. Phys. Chem. C 117 (2013) 1663–1671 ( abstract )
  59. Liu Yang, Altaf Karim, and James T. Muckerman,
    Density Functional Kinetic Monte Carlo Simulation of Water–Gas Shift Reaction on Cu/ZnO,
    J. Phys. Chem. C 117 (2013) 3414–3425 ( abstract )
  60. Vanessa K. Peterson, Cormac S. Corr, Roderick W. Boswell, Zunbeltz Izaola, and Gordon J. Kearley,
    Superfast Proton Diffusion Achieved in a Plasma-Polymerized Fuel-Cell Membrane,
    J. Phys. Chem. C 117 (2013) 4351–4357 ( abstract )
  61. Farouq Ahmed et al.,
    Quantum Chemical Molecular Dynamics Study of the Water-Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface,
    J. Phys. Chem. C 117 (2013) 5051–5066 ( abstract )
  62. Ya-nan Guo, Xiong Lu, Jie Weng, and Yang Leng,
    Density Functional Theory Study of the Interaction of Arginine-Glycine-Aspartic Acid with Graphene, Defective Graphene, and Graphene Oxide,
    J. Phys. Chem. C 117 (2013) 5708–5717 ( abstract )
  63. Menghao Wu, Qian Wang, Qiang Sun, and Puru Jena,
    Functionalized Graphitic Carbon Nitride for Efficient Energy Storage,
    J. Phys. Chem. C 117 (2013) 6055–6059 ( abstract )
  64. Martijn F. De Lange et al.,
    Understanding Adsorption of Highly Polar Vapors on Mesoporous MIL-100(Cr) and MIL-101(Cr): Experiments and Molecular Simulations,
    J. Phys. Chem. C 117 (2013) 7613–7622 ( abstract )
  65. Christian Solis-Calero, Joaquin Ortega-Castro, Alfonso Hernandez-Laguna, and Francisco Munoz,
    A DFT Study of the Amadori Rearrangement above a Phosphatidylethanolamine Surface: Comparison to Reactions in Aqueous Environment,
    J. Phys. Chem. C 117 (2013) 8299–8309 ( abstract )
  66. Yanbiao Wang, Guangfen Wu, Mingli Yang, and Jinlan Wang,
    Competition between Eley-Rideal and Langmuir-Hinshelwood Pathways of CO Oxidation on Cun and CunO (n = 6, 7) Clusters,
    J. Phys. Chem. C 117 (2013) 8767–8773 ( abstract )
  67. M. Harb, P. Sautet, and P. Raybaud,
    Anionic or Cationic S-Doping in Bulk Anatase TiO2: Insights on Optical Absorption from First Principles Calculations,
    J. Phys. Chem. C 117 (2013) 8892–8902 ( abstract )
  68. Zilong Liu et al.,
    Carbon Doping of Hexagonal Boron Nitride by Using CO Molecules,
    J. Phys. Chem. C 117 (2013) 9332–9339 ( abstract )
  69. Jingxiang Xu et al.,
    Molecular Dynamics Simulation of Ni Nanoparticles Sintering Process in Ni/YSZ Multi-Nanoparticle System,
    J. Phys. Chem. C 117 (2013) 9663–9672 ( abstract )
  70. Phornphimon Maitarad et al.,
    Combination of Experimental and Theoretical Investigations of MnOx/Ce0.9Zr0.1O2 Nanorods for Selective Catalytic Reduction of NO with Ammonia,
    J. Phys. Chem. C 117 (2013) 9999–10006 ( abstract )
  71. Wei Geng, Xuefei Zhao, Huanxiang Liu, and Xiaojun Yao,
    Influence of Interface Structure on the Properties of ZnO/Graphene Composites: A Theoretical Study by Density Functional Theory Calculations,
    J. Phys. Chem. C 117 (2013) 10536–10544 ( abstract )
  72. Meirong Xia et al.,
    Anchoring Effect of Exfoliated-Montmorillonite-Supported Pd Catalyst for the Oxygen Reduction Reaction,
    J. Phys. Chem. C 117 (2013) 10581–10588 ( abstract )
  73. Takayoshi Ishimoto et al.,
    A Key Mechanism of Ethanol Electrooxidation Reaction in a Noble-Metal-Free Metal-Organic Framework,
    J. Phys. Chem. C 117 (2013) 10607–10614 ( abstract )
  74. Jing Li, Jing Wang, Hui-Yan Zhao, and Ying Liu,
    Magnetic Silicon Nanotube: Role of Encapsulated Europium Atoms,
    J. Phys. Chem. C 117 (2013) 10764–10769 ( abstract )
  75. T. H. Wang , Y. F. Zhu , and Q. Jiang,
    Bandgap Opening of Bilayer Graphene by Dual Doping from Organic Molecule and Substrate,
    J. Phys. Chem. C 117 (2013) 12873–12881 ( abstract )
  76. Xuehe Zhang, Jichen Dong, Yong Wang, Li Li, and Hui Li,
    Electron Transport Properties of Si-Based Nanowires with Substitutional Impurities,
    J. Phys. Chem. C 117 (2013) 12958–12965 ( abstract )
  77. Yingzi Tan and Yong Pei,
    Radical Chain-Reaction of Terminal-Unsaturated Organic Molecules on Water-Saturated Si(100)-(2x1): The Role of Surface Hydroxyl Groups,
    J. Phys. Chem. C 117 (2013) 14032–14042 ( abstract )
  78. Ming-Gang Ju and WanZhen Liang,
    Computational Insight on the Working Principles of Zinc Porphyrin Dye-Sensitized Solar Cells,
    J. Phys. Chem. C 117 (2013) 14899–14911 ( abstract )
  79. Yuguo Xia et al.,
    Study of the Formation Mechanism of Boehmite with Different Morphology upon Surface Hydroxyls and Adsorption of Chloride Ions,
    J. Phys. Chem. C 117 (2013) 15279–15286 ( abstract )
  80. Shao Xiong Liu et al.,
    Potential Dependence of Cyanide Adsorption at a Pt Electrode in Acidic Solution: An Electrochemical in Situ Infrared Spectroscopic Study,
    J. Phys. Chem. C 117 (2013) 15562–15570 ( abstract )
  81. Takuya Kuwahara et al.,
    Different Crystal Growth Mechanisms of Si(001)-(2x1):H during Plasma-Enhanced Chemical Vapor Deposition of SiH3 and SiH2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations,
    J. Phys. Chem. C 117 (2013) 15602–15614 ( abstract )
  82. Tie-cheng Zhou et al.,
    Band Edge Modulation and Light Emission in InGaN Nanowires Due to the Surface State and Microscopic Indium Distribution,
    J. Phys. Chem. C 117 (2013) 16231–16237 ( abstract )
  83. Liang Wu, Tingjun Hou, Youyong Li, K. S. Chan, and Shuit-Tong Lee,
    First-Principles Study on Migration and Coalescence of Point Defects in Monolayer Graphene,
    J. Phys. Chem. C 117 (2013) 17066–17072 ( abstract )
  84. Zhifeng Liu et al.,
    From the ZnO Hollow Cage Clusters to ZnO Nanoporous Phases: A First-Principles Bottom-Up Prediction,
    J. Phys. Chem. C 117 (2013) 17633–17643 ( abstract )
  85. Hongguang Liu, Baotao Kang, and Jin Yong Lee,
    Hidden Role of a Hydroxyl Group in Mediating the Oxygen Line Defect on a Graphene Surface,
    J. Phys. Chem. C 117 (2013) 17832–17838 ( abstract )
  86. Witold Piskorz, Filip Zasada, Pawel Stelmachowski, Andrzej Kotarba, and Zbigniew Sojka,
    DFT Modeling of Reaction Mechanism and Ab Initio Microkinetics of Catalytic N2O Decomposition over Alkaline Earth Oxides: From Molecular Orbital Picture Account to Simulation of Transient and Stationary Rate Profiles,
    J. Phys. Chem. C 117 (2013) 18488-18501 ( abstract )
  87. Fengyu Sheng et al.,
    Simulation on Field Enhanced Electron Transfer between the Interface of ZnO-Ag Nanocomposite,
    J. Phys. Chem. C 117 (2013) 18627-18633 ( abstract )
  88. Kai Stuckenschneider et al.,
    Amino-Acid Adsorption in MFI-Type Zeolites Enabled by the pH-Dependent Ability to Displace Water,
    J. Phys. Chem. C 117 (2013) 18927–18935 ( abstract )
  89. Takashi Kamachi et al.,
    Oxidation of Silanes to Silanols on Pd Nanoparticles: H2 Desorption Accelerated by Surface Oxygen Atom,
    J. Phys. Chem. C 117 (2013) 22967–22973 ( abstract )
  90. Yu Jing, Zhen Zhou, Carlos R. Cabrera, and Zhongfang Chen,
    Metallic VS2 Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries,
    J. Phys. Chem. C 117 (2013) 25409-25413 ( abstract )
  91. Dmitry Skachkov, Chitturi Venkateswara Rao, and Yasuyuki Ishikawa,
    Combined First-Principles Molecular Dynamics/Density Functional Theory Study of Ammonia Electrooxidation on Pt(100) Electrode,
    J. Phys. Chem. C 117 (2013) 25451-25466 ( abstract )
  92. Michel Posternak, Simon Berner, Alfonso Baldereschi, and Bernard Delley,
    Enhancing Hydrophilicity of Anatase TiO2 Surfaces by Deposition of Alkaline Earths: The Case of Ca,
    J. Phys. Chem. C 117 (2013) 26013-26020 ( abstract )
  93. Samson B. Woodley, Alexey A. Sokol, C. Richard A. Catlow, Abdullah A. Al-Sunaidi, and Scott M. Woodley,
    Structural and Optical Properties of Mg and Cd Doped ZnO Nanoclusters,
    J. Phys. Chem. C 117 (2013) 27127-27145 ( abstract )
  94. Meng Zhang, Jing Zhao, Jinxiang Liu, Lianwen Zhou, and Yuxiang Bu,
    Coexistence of solvated electron and benzene-centered valence anion in the negatively charged benzene-water clusters,
    Journal of Chemical Physics 138 (2013) 014310 ( abstract )
  95. Hui-Yan Zhao, Jing Wang, Qing-Min Ma, and Ying Liu,
    From Kelvin problem to Kelvin carbons,
    Journal of Chemical Physics 138 (2013) 164703 ( abstract )
  96. Sicong Zhu et al.,
    A first principles study of novel one-dimensional organic half-metal vanadium-cyclooctatetraene wire,
    Journal of Chemical Physics 139 (2013) 024309 ( abstract )
  97. Chun-Sheng Liu, Ran Jia, Xiao-Juan Ye, and Zhi Zeng,
    Non-hexagonal symmetry-induced functional T graphene for the detection of carbon monoxide,
    Journal of Chemical Physics 139 (2013) 034704 ( abstract )
  98. Menghao Wu and Puru Jena,
    Magnetic hollow cages with colossal moments,
    Journal of Chemical Physics 139 (2013) 044301 ( abstract )
  99. Kumudu Mudiyanselage et al.,
    Adsorption of hydrogen on the surface and sub-surface of Cu(111),
    Journal of Chemical Physics 139 (2013) 044712 ( abstract )
  100. Gui-Xian Ge, Yan Han, Jian-Guo Wan, Ji-Jun Zhao and Guang-Hou Wang,
    First-principles prediction of magnetic superatoms in 4d-transition-metal-doped magnesium clusters,
    Journal of Chemical Physics 139 (2013) 174309 ( abstract )
  101. Kexi Liu, Yinkai Lei and Guofeng Wang,
    Correlation between oxygen adsorption energy and electronic structure of transition metal macrocyclic complexes,
    Journal of Chemical Physics 139 (2013) 204306 ( abstract )
  102. Li-Li Yan et al.,
    Structure, stability, and electronic property of carbon-doped gold clusters AunC- (n = 1-10): A density functional theory study,
    Journal of Chemical Physics 139 (2013) 244312 ( abstract )
  103. Wenyue Guo et al.,
    Ethanol decomposition on a Pd(110) surface: a density functional theory investigation,
    Dalton Transactions 42 (2013) 2309–2318 ( abstract )
  104. Feng Zheng, Alan T. Hutton, Cornelia G. C. E. van Sittert, John R. Moss and Selwyn F. Mapolie,
    Synthesis, structural characterization and cis-trans isomerization of novel (salicylaldiminato)platinum(II) complexes,
    Dalton Transactions 42 (2013) 11163–11179 ( abstract )
  105. Marco Bortoluzzi, Fabio Marchetti, Guido Pampaloni, Margherita Pucino and Stefano Zacchini,
    Coordination complexes of NbX5 (X = F, Cl) with (N,O)- and (O,O)-donor ligands and the first X-ray characterization of a neutral NbF5 adduct,
    Dalton Transactions 42 (2013) 13054–13064 ( abstract )
  106. Sayaka Uchida, Ryosuke Kawahara, Yoshiyuki Ogasawara and Noritaka Mizuno,
    Highly selective sorption and unique packing geometries of unsaturated hydrocarbons and CO2 in a fluorine-substituted organic-inorganic ionic crystal,
    Dalton Transactions 42 (2013) 16209–16215 ( abstract )
  107. Michele Galletta et al.,
    2,9-Dicarbonyl-1,10-phenanthroline derivatives with an unprecedented Am(III)/Eu(III) selectivity under highly acidic conditions,
    Dalton Transactions 42 (2013) 18930-16938 ( abstract )
  108. Saima Haider, Devis Di Tommaso and Nora H. de Leeuw,
    Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water,
    Physical Chemistry Chemical Physics 15 (2013) 4310–4319 ( abstract )
  109. Shaobin Tang, Jianping Yu and Liangxian Liu,
    Tunable doping and band gap of graphene on functionalized hexagonal boron nitride with hydrogen and fluorine,
    Physical Chemistry Chemical Physics 15 (2013) 5067–5077 ( abstract )
  110. Yi Jia et al.,
    Destabilization of Mg-H bonding through nano-interfacial confinement by unsaturated carbon for hydrogen desorption from MgH2,
    Physical Chemistry Chemical Physics 15 (2013) 5814–5820 ( abstract )
  111. Dragan Nikolic et al.,
    Multi-scale modeling and synthesis of polyester ionomers,
    Physical Chemistry Chemical Physics 15 (2013) 6128–6138 ( abstract )
  112. Ivan A. Popov, Yafei Li, Zhongfang Chen and Alexander I. Boldyrev,
    "Benzation" of graphene upon addition of monovalent chemical species,
    Physical Chemistry Chemical Physics 15 (2013) 6842–6848 ( abstract )
  113. Zhifeng Liu et al.,
    Low-density nanoporous phases of group-III nitrides built from sodalite cage clusters,
    Physical Chemistry Chemical Physics 15 (2013) 8186–8198 ( abstract )
  114. Lauro Oliver Paz-Borbon, Anders Hellman, John Meurig Thomas and Henrik Gronbeck,
    Efficient hydrogenation over single-site bimetallic RuSn clusters,
    Physical Chemistry Chemical Physics 15 (2013) 9694–9700 ( abstract )
  115. Q. G. Jiang, Z. M. Ao and Q. Jiang,
    First principles study on the hydrophilic and conductive graphene doped with Al atoms,
    Physical Chemistry Chemical Physics 15 (2013) 10859–10865 ( abstract )
  116. Guo-Ping Gao, Shi-Hao Wei, Xiao Gu and Xiang-Mei Duan,
    Catalytic role of pre-adsorbed CO in platinum-based catalysts: the reduction of SO2 by CO on PtlAum(CO)n,
    Physical Chemistry Chemical Physics 15 (2013) 12846–12851 ( abstract )
  117. Yongli Shen, Qingsen Meng, Shouying Huang, Jinlong Gong and Xinbin Ma,
    DFT investigations for the reaction mechanism of dimethyl carbonate synthesis on Pd(II)/β zeolites,
    Physical Chemistry Chemical Physics 15 (2013) 13116–13127 ( abstract )
  118. Zhigang Deng et al.,
    Mechanistic insight into the hydrazine decomposition on Rh(111): effect of reaction intermediate on catalytic activity,
    Physical Chemistry Chemical Physics 15 (2013) 16172–16182 ( abstract )
  119. Yang-Xin Yu,
    Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium-ion batteries?
    Physical Chemistry Chemical Physics 15 (2013) 16819–16827 ( abstract )
  120. Yuguo Xia, Li Zhang, Xiuling Jiao and Dairong Chen,
    Synthesis of γ-AlOOH nanocrystals with different morphologies due to the effect of sulfate ions and the corresponding formation mechanism study,
    Physical Chemistry Chemical Physics 15 (2013) 18290–18299 ( abstract )
  121. Xi Zhang, Chang Q. Sun and Hajime Hirao,
    Guanine binding to gold nanoparticles through nonbonding interactions,
    Physical Chemistry Chemical Physics 15 (2013) 19284–19292 ( abstract )
  122. Zhi-bei Qu, Li Gu, Meina Li, Guoyue Shi and Gui-lin Zhuang,
    Hybrid nanotube-graphene junctions: spin degeneracy breaking and tunable electronic structure,
    Physical Chemistry Chemical Physics 15 (2013) 20281–20287 ( abstract )
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    Proline induced disruption of the structure and dynamics of water,
    Physical Chemistry Chemical Physics 15 (2013) 20555–20564 ( abstract )
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    Physical Chemistry Chemical Physics 15 (2013) 21016-21022 ( abstract )
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    Chemistry of Materials 25 (2013) 3888–3896 ( abstract )
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    Journal of Physics: Condensed Matter 25 (2013) 085302 ( abstract )
  129. S Barzilai, F Tavazza and L E Levine,
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    Journal of Physics: Condensed Matter 25 (2013) 325303 ( abstract )
  130. Nicholas P Funnell, Martin T Dove, Andrew L Goodwin, Simon Parsons and Matthew G Tucker,
    Local structure correlations in plastic cyclohexane - a reverse Monte Carlo study,
    Journal of Physics: Condensed Matter 25 (2013) 454204 ( abstract )
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    Extraordinary Room-Temperature Photoluminescence in Triangular WS2 Monolayers,
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    Nanoscale 5 (2013) 2114–2117 ( abstract )
  134. Fengyu Lia and Zhongfang Chen,
    Tuning electronic and magnetic properties of MoO3 sheets by cutting, hydrogenation, and external strain: a computational investigation,
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  135. Maksym Yarema, Riccarda Caputo and Maksym V. Kovalenko,
    Precision synthesis of colloidal inorganic nanocrystals using metal and metalloid amides,
    Nanoscale 5 (2013) 8398–8410 ( abstract )
  136. Guoyong Fang and Jing Ma,
    Rapid atomic layer deposition of silica nanolaminates: synergistic catalysis of Lewis/Bronsted acid sites and interfacial interactions,
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    Europhysics Letters 104 (2013) 50006 ( abstract )
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    Ground state structures, electronic and optical properties of medium-sized Nan+ (n = 9, 15, 21, 26, 31, 36, 41, 50 and 59) clusters from ab initio genetic algorithm,
    The European Physical Journal D 67 (2013) 43 ( abstract )
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    Structures and properties of AunScm (n + m = 6) clusters,
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  140. Wenjie Zhao, Xingfu Li, Xingli Shao, Bin Xu, Jiangang Yao,
    Activated adsorption of CO on yttrium clusters,
    The European Physical Journal D 67 (2013) 186 ( abstract )
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    Different orientations of molecular water on neutral and charged aluminium clusters Al17 (n = 0-3),
    The European Physical Journal D 67 (2013) 194 ( abstract )
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    The European Physical Journal D 67 (2013) 267 ( abstract )
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    Rectification Behavior of PATP Self-Assembled on ZnO Microrod Arrays,
    ACS Appl. Mater. Interfaces 5 (2013) 3298–3303 ( abstract )
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    Silicon-Doped Graphene: An Effective and Metal-Free Catalyst for NO Reduction to N2O?
    ACS Appl. Mater. Interfaces 5 (2013) 5994–6000 ( abstract )
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    Hydrothermal Synthesis of Copper Zirconium Phosphate Hydrate [Cu(OH)2Zr(HPO4)2.2H2O] and an Investigation of its Lubrication Properties in Grease,
    ACS Appl. Mater. Interfaces 5 (2013) 7989–7994 ( abstract )
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    High-Crystalline Medium-Band-Gap Polymers Consisting of Benzodithiophene and Benzotriazole Derivatives for Organic Photovoltaic Cells,
    ACS Appl. Mater. Interfaces 5 (2013) 12820-12831 ( abstract )
  148. Tao Yang, Xiang Zhao, Shigeru Nagase,
    Quantum Chemical Insight of the Dimetallic Sulfide Endohedral Fullerene Sc2S@C70: Does It Possess the Conventional D5h Cage?
    Chemistry-A European Journal 19 (2013) 2649–2654 ( abstract )
  149. Dongpeng Yan et al.,
    Ultrasound-Assisted Construction of Halogen-Bonded Nanosized Cocrystals That Exhibit Thermosensitive Luminescence,
    Chemistry-A European Journal 19 (2013) 8213–8219 ( abstract )
  150. Virginia Martinez-Martinez, Raquel Garcia, Luis Gomez-Hortiguela, Joaquin Perez-Pariente, Inigo Lopez-Arbeloa,
    Modulating Dye Aggregation by Incorporation into 1D-MgAPO Nanochannels,
    Chemistry-A European Journal 19 (2013) 9859–9865 ( abstract )
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    Tunable Emissive Lanthanidomesogen Derived from a Room-Temperature Liquid-Crystalline Schiff-Base Ligand,
    Chemistry-A European Journal 19 (2013) 13151–13159 ( abstract )
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    Characterizing Metal Coordination Environments in Porous Organic Polymers: A Joint Density Functional Theory and Experimental Infrared Spectroscopy Study,
    Chemistry-A European Journal 19 (2013) 13646–13651 ( abstract )
  153. Adam Slabon et al.,
    Crystal and Electronic Structure of the Lithium-Rich Silver Silicide Li12Ag1-xSi4 (x=0.15),
    Chemistry - A European Journal 19 (2013) 16528-16531 ( abstract )
  154. Yung-Yu Chang, I-Ting Ho, Tse-Lok Ho, and Wen-Sheng Chung,
    The Synthesis of Rigid Polycyclic Structures for the Study of Diatropic or Steric Effects of a Phenyl Ring on CF Bond,
    The Journal of Organic Chemistry 78 (2013) 12790-12794 ( abstract )
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    Pseudohalide-Controlled Assemblies of Copper-Schiff Base Complexes with an Encapsulated Sodium Ion: Synthesis, Crystal Structure, and Computational Studies,
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    Computational and Experimental Characterization of a Cagelike Fe15 Polycation,
    European Journal of Inorganic Chemistry (2013) 780–1787 ( abstract )
  157. Marco Bortoluzzi et al.,
    Oxido- and Sulfidoniobium(V) N,N-Diethylcarbamates: Synthesis, Characterization and DFT Study,
    European Journal of Inorganic Chemistry (2013) 3112–3118 ( abstract )
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    Calculation of Noncontact Forces between Silica Nanospheres,
    Langmuir 29 (2013) 2175–2184 ( abstract )
  159. Johannes T. Margraf, Andres Ruland, Vito Sgobba, Dirk M. Guldi, and Timothy Clark,
    Quantum-Dot-Sensitized Solar Cells: Understanding Linker Molecules through Theory and Experiment,
    Langmuir 29 (2013) 2434–2438 ( abstract )
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    Self-Assembly of Morphology-Tunable Architectures from Tetraarylmethane Derivatives for Targeted Drug Delivery,
    Langmuir 29 (2013) 3223–3233 ( abstract )
  161. Samangi Abeysinghe, Katie W. Corum, Diane L. Neff, Sara E. Mason, and Tori Z. Forbes,
    Contaminant Adsorption on Nanoscale Particles: Structural and Theoretical Characterization of Cu2+ Bonding on the Surface of Keggin-Type Polyaluminum (Al30) Molecular Species,
    Langmuir 29 (2013) 14124-14134 ( abstract )
  162. Johannes T. Margraf, Andres Ruland, Vito Sgobba, Dirk M. Guldi, and Timothy Clark,
    Theoretical and Experimental Insights into the Surface Chemistry of Semiconductor Quantum Dots,
    Langmuir 29 (2013) 15450-15456 ( abstract )
  163. Jie Gao, Haibo Zhao, Xiaofang Yang, Bruce E. Koel, and Simon G. Podkolzin,
    Controlling Acetylene Adsorption and Reactions on Pt-Sn Catalytic Surfaces,
    ACS Catalysis 3 (2013) 1149–1153 ( abstract )
  164. Yunbo Luan et al.,
    Exceptional Photocatalytic Activity of 001-Facet-Exposed TiO2 Mainly Depending on Enhanced Adsorbed Oxygen by Residual Hydrogen Fluoride,
    ACS Catalysis 3 (2013) 1378–1385 ( abstract )
  165. Chun-Ran Chang, Xiao-Feng Yang, Bo Long, and Jun Li,
    A Water-Promoted Mechanism of Alcohol Oxidation on a Au(111) Surface: Understanding the Catalytic Behavior of Bulk Gold,
    ACS Catalysis 3 (2013) 1693–1699 ( abstract )
  166. Fudong Liu, Kiyotaka Asakura, Pengyang Xie, Jianguo Wang, Hong He,
    An XAFS study on the specific microstructure of active species in iron titanate catalyst for NH3-SCR of NOx,
    Catalysis Today 201 (2013) 131–138 ( abstract )
  167. Teddy Buntara et al.,
    Catalyst studies on the ring opening of tetrahydrofuran-dimethanol to 1,2,6-hexanetriol,
    Catalysis Today 210 (2013) 106–116 ( abstract )
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    Experimental and theoretical investigation on the interaction between palladium nanoparticles and functionalized carbon nanotubes for Heck synthesis,
    Catalysis Today 212 (2013) 206–214 ( abstract )
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    Mechanistic Insight into Catalytic Oxidation of Ammonia on Clean, O- and OH-Assisted Ir(111) Surfaces,
    ChemCatChem 5 (2013) 1832–1841 ( abstract )
  170. Wenqiang Ma, Fuyi Chen,
    CO Oxidation on the Ag-Doped Au Nanoparticles,
    Catalysis Letters 143 (2013) 84–92 ( abstract )
  171. Zhiming Liu, Junhua Li, Seong Ihl Woo, Hao Hu,
    Density Functional Theory Studies of NO and NO2 Adsorption on Al3O2 Supported SnO2 Cluster,
    Catalysis Letters 143 (2013) 912–918 ( abstract )
  172. Simon Klacar and Henrik Gronbeck,
    H2 dissociation over Ag/Al2O3: the first step in hydrogen assisted selective catalytic reduction of NOx,
    Catalysis Science & Technology 3 (2013) 183–190 ( abstract )
  173. Liang Wang et al.,
    Aerobic homocoupling of phenylboronic acid on Mg-Al mixed-oxides-supported Au nanoparticles,
    Journal of Catalysis 298 (2013) 186–197 ( abstract )
  174. Chuan-Ming Wang, Yang-Dong Wang, Zai-Ku Xie,
    Insights into the reaction mechanism of methanol-to-olefins conversion in HSAPO-34 from first principles: Are olefins themselves the dominating hydrocarbon pool species?
    Journal of Catalysis 301 (2013) 8–19 ( abstract )
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    Structure sensitivity of low-temperature NO decomposition on Au surfaces,
    Journal of Catalysis 304 (2013) 112–122 ( abstract )
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    Periodic DFT study on mechanism of selective catalytic reduction of NO via NH3 and O2 over the V2O5 (0 0 1) surface: Competitive sites and pathways,
    Journal of Catalysis 305 (2013) 67–75 ( abstract )
  177. Riguang Zhang, Guiru Wang, Baojun Wang,
    Insights into the mechanism of ethanol formation from syngas on Cu and an expanded prediction of improved Cu-based catalyst,
    Journal of Catalysis 305 (2013) 238–255 ( abstract )
  178. Guiru Wang, Riguang Zhang, Baojun Wang,
    Insight into the preference mechanism for C-C chain formation of C2 oxygenates and the effect of promoters in syngas conversion over Cu-based catalysts,
    Applied Catalysis A 466 (2013) 77–89 ( abstract )
  179. Hua Sheng et al.,
    Photocatalytic degradation of organic pollutants on surface anionized TiO2: Common effect of anions for high hole-availability by water,
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  180. Min Wu, Anmin Zheng, Feng Deng, Bao-Lian Su,
    Significant photocatalytic activity enhancement of titania inverse opals by anionic impurities removal in dye molecule degradation,
    Applied Catalysis B 138–139 (2013) 219–228 ( abstract )
  181. Xin Liu, Xiaofei Zhao, Yue Zhu, Fazhi Zhang,
    Experimental and theoretical investigation into the elimination of organic pollutants from solution by layered double hydroxides,
    Applied Catalysis B 140–141 (2013) 241–248 ( abstract )
  182. Nguyen Thuy Trang, Luu Manh Quynh, Tran Van Nam, Hoang Nam Nhat,
    Charge transfer at organic-inorganic interface of surface-activated PbS by DFT method,
    Surface Science 608 (2013) 67–73 ( abstract )
  183. S. Barzilai, F. Tavazza, L.E. Levine,
    First-principle modeling of gold adsorption on BeO (0001),
    Surface Science 609 (2013) 39–43 ( abstract )
  184. Feng Hui Tian et al.,
    Adsorption of 2-propanol on anatase TiO2 (101) and (001) surfaces: A density functional theory study,
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    Quantum chemical studies on adsorption of CO2 on nitrogen-containing molecular segment models of coal,
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    First-principles investigation of H2O on HfO2 (1 1 0) surface,
    Applied Surface Science 264 (2013) 424–432 ( abstract )
  187. A. Rodriguez Juarez, E. Chigo Anota, H. Hernandez Cocoletzi, A. Flores Riveros,
    Adsorption of chitosan on BN nanotubes: A DFT investigation,
    Applied Surface Science 268 (2013) 259–264 ( abstract )
  188. Vladimir A. Basiuk, Laura Veronica Henao-Holguin, Edgar Alvarez-Zauco, Maria Bassiouk, Elena V. Basiuk,
    Gas-phase noncovalent functionalization of carbon nanotubes with a Ni(II) tetraaza[14]annulene complex,
    Applied Surface Science 270 (2013) 634–647 ( abstract )
  189. Jingrui Li, Riguang Zhang, Baojun Wang,
    Influence of the hydroxylation of γ-Al2O3 surfaces on the stability and growth of Cu for Cu/γ-Al2O3 catalyst: A DFT study,
    Applied Surface Science 270 (2013) 728–736 ( abstract )
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    Divacancy-assisted transition metal adsorption on the BN graphene and its interaction with hydrogen molecules: a theoretical study,
    Applied Surface Science 273 (2013) 293–301 ( abstract )
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    Phosphorus-doped graphene and (8, 0) carbon nanotube: Structural, electronic, magnetic properties, and chemical reactivity,
    Applied Surface Science 273 (2013) 302–309 ( abstract )
  192. Zhe Kong, Qi Wang, Eryu Chen, Tao Wu,
    Study on preparation method for short-chain alkylsiloxane self-assembled monolayers and the diffusion behavior of copper on silica surfaces,
    Applied Surface Science 279 (2013) 171–179 ( abstract )
  193. Riguang Zhang, Jingrui Li, Baojun Wang, Lixia Ling,
    Fundamental studies about the interaction of water with perfect, oxygen-vacancy and pre-covered oxygen Cu2O(1 1 1) surfaces: Thermochemistry, barrier, product,
    Applied Surface Science 279 (2013) 260–271 ( abstract )
  194. Hong-ping Zhang et al.,
    Density functional theory calculations on the adsorption of formaldehyde and other harmful gases on pure, Ti-doped, or N-doped graphene sheets,
    Applied Surface Science 283 (2013) 559–565 ( abstract )
  195. Yingfeng Lia et al.,
    An important atomic process in the CVD growth of graphene: Sinking and up-floating of carbon atom on copper surface,
    Applied Surface Science 284 (2013) 207–213 ( abstract )
  196. Peng Shao, Xiao-Yu Kuang, Li-Ping Ding, Jing Yang, Ming-Min Zhong,
    Can CO2 molecule adsorb effectively on Al-doped boron nitride single walled nanotube?,
    Applied Surface Science 285 (2013) 350–356 ( abstract )
  197. Xiaoxing Zhang, Qinchuan Chen, Weihua Hu, Jinbin Zhang,
    A DFT study of SF6 decomposed gas adsorption on an anatase (1 0 1) surface,
    Applied Surface Science 286 (2013) 47–53 ( abstract )
  198. Arunasis Bhattacharyya, Eunja Kim, Philippe F. Weck, Paul M. Forster and Kenneth R. Czerwinski,
    Trivalent Actinide and Lanthanide Complexation of 5,6-Dialkyl-2,6-bis(1,2,4-triazin-3-yl)pyridine (RBTP; R = H, Me, Et) Derivatives: A Combined Experimental and First-Principles Study,
    Inorganic Chemistry 52 (2013) 761–776 ( abstract )
  199. M. Jake Pushie, Julien J. H. Cotelesage, Ganna Lyashenko, Russ Hille, and Graham N. George,
    X-ray Absorption Spectroscopy of a Quantitatively Mo(V) Dimethyl Sulfoxide Reductase Species,
    Inorganic Chemistry 52 (2013) 2830–2837 ( abstract )
  200. Yan-Qin Wang et al.,
    Manganese(II), Iron(II), and Mixed-Metal Metal-Organic Frameworks Based on Chains with Mixed Carboxylate and Azide Bridges: Magnetic Coupling and Slow Relaxation,
    Inorganic Chemistry 52 (2013) 4259–4268 ( abstract )
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    Inorganic Chemistry 52 (2013) 4993–5005 ( abstract )
  202. Sayaka Uchida, Eri Takahashi, and Noritaka Mizuno,
    Porous Ionic Crystals Modified by Post-Synthesis of K2[Cr3O(OOCH)6(etpy)3]2[α-SiW12O40].8H2O through Single-Crystal-to-Single-Crystal Transformation,
    Inorganic Chemistry 52 (2013) 9320–9326 ( abstract )
  203. Apurba Kalita, Ramesh C. Deka, and Biplab Mondal,
    Reaction of a Copper(II)-Nitrosyl Complex with Hydrogen Peroxide: Phenol Ring Nitration through a Putative Peroxynitrite Intermediate,
    Inorganic Chemistry 52 (2013) 10897–10903 ( abstract )
  204. Caleb F. Harris, Dileep A. K. Vezzu, Libero Bartolotti, Paul D. Boyle, and Shouquan Huo,
    Synthesis, Structure, Photophysics, and a DFT Study of Phosphorescent C*N^N- and C^N^N-Coordinated Platinum Complexess,
    Inorganic Chemistry 52 (2013) 11711–11722 ( abstract )
  205. Ian Dance,
    The Stereochemistry and Dynamics of the Introduction of Hydrogen Atoms onto FeMo-co, the Active Site of Nitrogenase,
    Inorganic Chemistry 52 (2013) 13068–13077 ( abstract )
  206. Luciano Canovese, Fabiano Visentin, Carlo Levi, Claudio Santo,
    Synthesis of novel heteroditopic carbene-pyridine palladium(II) chloro vinyl complexes. Comparative reactivity of different palladium vinyl derivatives toward transmetalation with alkynyl stannane,
    Inorganic Chemistry Communications 32 (2013) 74–77 ( abstract )
  207. Cui-Juan Zhang, Ming-Sheng Wang, Guo-Cong Guo,
    Crystal structure and photoluminescent properties of a Ag(I)-carboxylate coordination compound: Luminescence modulation by a π-conjugated ancillary ligand,
    Inorganic Chemistry Communications 35 (2013) 76–78 ( abstract )
  208. Changming Li et al.,
    Photohole-oxidation-assisted anchoring of ultra-small Ru clusters onto TiO2 with excellent catalytic activity and stability,
    Journal of Materials Chemistry A 1 (2013) 2461–2467 ( abstract )
  209. Yang-Xin Yu,
    Graphenylene: a promising anode material for lithium-ion batteries with high mobility and storage,
    Journal of Materials Chemistry A 1 (2013) 13559–13566 ( abstract )
  210. Meirong Xia et al.,
    Pd-induced Pt(IV) reduction to form Pd@Pt/CNT core@shell catalyst for a more complete oxygen reduction,
    Journal of Materials Chemistry A 1 (2013) 14443–14448 ( abstract )
  211. Darkeyah G. Reuven et al.,
    Supramolecular assembly of DNA on graphene nanoribbons,
    Journal of Materials Chemistry B 1 (2013) 3926–3931 ( abstract )
  212. Dongpeng Yan et al.,
    Mechanochemical synthesis of a fluorenone-based metal organic framework with polarized fluorescence: an experimental and computational study,
    Journal of Materials Chemistry C 1 (2013) 997–1004 ( abstract )
  213. Inyu Jung, Kihyun Shin, Na Rae Kim and Hyuck Mo Lee,
    Synthesis of low-temperature-processable and highly conductive Ag ink by a simple ligand modification: the role of adsorption energy,
    Journal of Materials Chemistry C 1 (2013) 1855–1862 ( abstract )
  214. Dongshuai Zhou et al.,
    Effect of stoichiometry on the surface energies of {100} and {111} and the crystal shape of TiCx and TiNx,
    CrystEngComm 15 (2013) 643–649 ( abstract )
  215. Nicholas P. Funnell, Alice Dawson, William G. Marshall and Simon Parsons,
    Destabilisation of hydrogen bonding and the phase stability of aniline at high pressure,
    CrystEngComm 15 (2013) 1047–1060 ( abstract )
  216. Rui Zhu et al.,
    Formation mechanism of homo-epitaxial morphology on ZnO (000 ± 1) polar surfaces,
    CrystEngComm 15 (2013) 4249–4254 ( abstract )
  217. Md Abdul Shafeeuulla Khan and Bishwajit Ganguly,
    Can surface energy be a parameter to define morphological change of rock-salt crystals with additives? A first principles study,
    CrystEngComm 15 (2013) 2631–2639 ( abstract )
  218. Yongtao Shen et al.,
    Self-assembling in fabrication of ordered porphyrins and phthalocyanines hybrid nano-arrays on HOPG,
    CrystEngComm 15 (2013) 5526–5531 ( abstract )
  219. Wu-lin Chen et al.,
    The effect of earth metal ion on the property of peptide-based metal-organic frameworks,
    CrystEngComm 15 (2013) 5545–5551 ( abstract )
  220. Chen Chen et al.,
    Bromoperoxidase mimic as catalysts for oxidative bromination - synthesis, structures and properties of the diversified oxidation state of vanadium(III, IV and V) complexes with pincer N-heterocycle ligands,
    CrystEngComm 15 (2013) 5561–5573 ( abstract )
  221. Fang Guo, Ming-Qian Zhang, Antonino Famulari and Javier Marti-Rujas,
    Solid state transformations in stoichiometric hydrogen bonded molecular salts: ionic interconversion and dehydration processes,
    CrystEngComm 15 (2013) 6237–6243 ( abstract )
  222. Yuna-Zhi Tan et al.,
    Exohedrally stabilized C70 isomer with adjacent pentagons characterized by crystallography,
    Chemical Science 4 (2013) 2967–2970 ( abstract )
  223. Ergang Wang et al.,
    Conformational Disorder Enhances Solubility and Photovoltaic Performance of a Thiophene-Quinoxaline Copolymer,
    Advanced Energy Materials 3 (2013) 806–814 ( abstract )
  224. Kunal Kupwade-Patil, Fernando Soto, Ancy Kunjumon, Erez N. Allouche, Daniela S. Mainardi,
    Multi-scale modeling and experimental investigations of geopolymeric gels at elevated temperatures,
    Computers & Structures 122 (2013) 164–177 ( abstract )
  225. Dongpeng Yan, Bhavnita Patel, Amit Delori, William Jones, and Xue Duan,
    The Formation of Hydrogen-Bond Facilitated Salts with Tunable Optical Properties: An Experimental and Theoretical Study of 2,4,5-Triphenylimidazole,
    Crystal Growth & Design 13 (2013) 333–340 ( abstract )
  226. Dongpeng Yan, Yanjun Lin, Qingyun Meng, Minjun Zhao, and Min Wei,
    Layered Dinitrostilbene-Based Molecular Solids with Tunable Micro/Nanostructures and the Reversible Fluorescent Response to Explosives,
    Crystal Growth & Design 13 (2013) 4495–4503 ( abstract )
  227. Mark D. Eddleston, Bhavnita Patel, Graeme M. Day, and William Jones,
    Cocrystallization by Freeze-Drying: Preparation of Novel Multicomponent Crystal Forms,
    Crystal Growth & Design 13 (2013) 4599–4606 ( abstract )
  228. Frederick G. Vogt, Glenn R. Williams, Matthew N. Johnson, and Royston C. B. Copley,
    A Spectroscopic and Diffractometric Study of Polymorphism in Ethyl 3-{3-[((2R)-3-{[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]amino}-2-hydroxypropyl)oxy]-4,5-difluorophenyl}propanoate Hydrochloride,
    Crystal Growth & Design 13 (2013) 5353-5367 ( abstract )
  229. Y.F. Zhang, L. Huang, Y.B. Sun, B. Han, H.S. Cheng,
    Comparative study of (Z)-4-oxo-4-ureido-but-2-enoic acid and p-toluenesulfonic acid 3-nitrophenyl ester by crystal engineering and DFT calculation,
    Journal of Crystal Growth 374 (2013) 79–87 ( abstract )
  230. Gregorio Garcia, Jose M. Granadino-Roldan, Alfonso Hernandez-Laguna, Andres Garzon, and Manuel Fernandez-Gomez,
    A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular Electronics,
    Journal of Chemical Theory and Computation 9 (2013) 2591–2601 ( abstract )
  231. Huisheng Huang et al.,
    Comparative theoretical study of the geometric and electronic structures of potassium and silver salts of nitroform,
    Computational and Theoretical Chemistry 1004 (2013) 1–4 ( abstract )
  232. Yu-Ming Hung, Shih-Sun Chen, Yen-Chang Huang,
    Bonding properties and isomeric conversion pathways of singlet BeSi4 clusters,
    Computational and Theoretical Chemistry 1008 (2013) 39–45 ( abstract )
  233. Yongliang Yong, Bin Song, Pimo He,
    Density-functional study of structural, electronic, and magnetic properties of N-doped ZnnOn (n=2-13) clusters,
    Computational and Theoretical Chemistry 1012 (2013) 14–19 ( abstract )
  234. Tingting Zhang et al.,
    Theoretical investigations on structural, electronic, and magnetic properties of TM2Np2 (Np = Naphthalene, TM = Sc-Ni) sandwich clusters,
    Computational and Theoretical Chemistry 1013 (2013) 46–51 ( abstract )
  235. Mikhail V. Ryzhkov, Bernard Delley,
    Electronic structure of predicted endohedral fullerenes An@C40 (An = Th-Md),
    Computational and Theoretical Chemistry 1013 (2013) 70–77 ( abstract )
  236. Davood Farmanzadeh, Leila Tabari,
    Electric field effects on the adsorption of formaldehyde molecule on the ZnO nanotube surface: A theoretical investigation,
    Computational and Theoretical Chemistry 1016 (2013) 1–7 ( abstract )
  237. Anabel Ruiz-Espinoza, Estrella Ramos, Roberto Salcedo,
    Theoretical description of benzene-fullerene and its organometallic derivative,
    Computational and Theoretical Chemistry 1016 (2013) 36–41 ( abstract )
  238. Lianwen Zhou, Yuxiang Bu,
    Excess electron capture by hydrated histidine side-chain group,
    Computational and Theoretical Chemistry 1016 (2013) 54–61 ( abstract )
  239. Chunmei Tang, Weihua Zhu, Aimei Zhang, Kaixiao Zhang, Mingyi Liu,
    Endohedrally doping the gold cage Au16- with an trivalent atom B, Al, Ga, and In: Density functional studies,
    Computational and Theoretical Chemistry 1018 (2013) 1–5 ( abstract )
  240. Ruiqiu Liu,
    Adsorption and dissociation of H2O on Au(1 1 1) surface: A DFT study,
    Computational and Theoretical Chemistry 1019 (2013) 141–145 ( abstract )
  241. Bin Song, Xinnan Song, Kai Liu,
    Density functional study of transition-metal-encapsulated Si10C10H20 cage-like clusters,
    Computational and Theoretical Chemistry 1021 (2013) 256–261 ( abstract )
  242. Anik Sen, Bishwajit Ganguly,
    Probing the role of solvation in predicting the p-facial selectivity of 5-Fluoro-2-methyleneadamantane with per-acid: A case study,
    Computational and Theoretical Chemistry 1026 (2013) 46-54 ( abstract )
  243. Shujuan Yao, Huayong Chen, Shu Jiang, Xin Shao, Shouxin Cui,
    Density functional theory study on the reaction mechanism of synthesizing 1,3-dimethyl-2-imidazolidinone by urea method,
    Journal of Molecular Modeling 19 (2013) 49–55 ( abstract )
  244. Nabanita Saikia, Ramesh C. Deka,
    Density functional study on the adsorption of the drug isoniazid onto pristine and B-doped single wall carbon nanotubes,
    Journal of Molecular Modeling 19 (2013) 215–226 ( abstract )
  245. Ernesto Chigo Anota, Alejandro Rodriguez Juarez, Miguel Castro, Heriberto Hernandez Cocoletzi,
    A density functional theory analysis for the adsorption of the amine group on graphene and boron nitride nanosheets,
    Journal of Molecular Modeling 19 (2013) 321–328 ( abstract )
  246. Chaoyang Zhang,
    Stress-induced activation of decomposition of organic explosives: a simple way to understand,
    Journal of Molecular Modeling 19 (2013) 477–483 ( abstract )
  247. Benoit Minisini, Emerson Vathonne, Carine Chivas-Joly, Jose-Marie Lopez-Cuesta,
    A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system,
    Journal of Molecular Modeling 19 (2013) 623–629 ( abstract )
  248. Ernesto Chigo Anota, Alejandro Escobedo-Morales, Martin Salazar Villanueva, Odilon Vazquez-Cuchillo, Efrain Rubio Rosas,
    On the influence of point defects on the structural and electronic properties of graphene-like sheets: a molecular simulation study,
    Journal of Molecular Modeling 19 (2013) 839–846 ( abstract )
  249. Qing Wang, Yue-jie Liu, Jing-xiang Zhao,
    Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes,
    Journal of Molecular Modeling 19 (2013) 1143–1151 ( abstract )
  250. Qi Liang Lu, Wen Jun Song, Jun Wei Meng, Jian Guo Wan,
    Theoretical study on aluminum carbide endohedral fullerene-Al4C@C80,
    Journal of Molecular Modeling 19 (2013) 1205–1209 ( abstract )
  251. Yuanjie Shu, Huarong Li, Shijie Gao, Ying Xiong,
    Theoretical studies on densities, stability and detonation properties of 2D polymeric complexes Cu(DAT)2Cl2 and its new analogues Zn(DAT)2Cl2,
    Journal of Molecular Modeling 19 (2013) 1583–1590 ( abstract )
  252. Dongxu Tian, Suzhen Ren, Ce Hao,
    Dynamic motion of La atom inside the C74 (D3h) cage: a relativistic DFT study,
    Journal of Molecular Modeling 19 (2013) 1591–1596 ( abstract )
  253. Ruixin Bian, Jingxiang Zhao, Honggang Fu,
    Silicon-doping in carbon nanotubes: formation energies, electronic structures, and chemical reactivity,
    Journal of Molecular Modeling 19 (2013) 1667–1675 ( abstract )
  254. Alfredo Tlahuice-Flores,
    Zwitterion L-cysteine adsorbed on the Au20 cluster: enhancement of infrared active normal modes,
    Journal of Molecular Modeling 19 (2013) 1937–1942 ( abstract )
  255. Ernesto Chigo Anota, Gregorio H. Cocoletzi,
    First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes,
    Journal of Molecular Modeling 19 (2013) 2335–2341 ( abstract )
  256. Kun Wang, Jianguo Zhang, Jing Shang, Tonglai Zhang,
    Theoretical study about the 5-azido-1H-tetrazole and its ion salts,
    Journal of Molecular Modeling 19 (2013) 2383–2389 ( abstract )
  257. Wei Zheng, Suzhen Ren, Dongxu Tian, Ce Hao,
    The dynamic motion of a M (M = Ca, Yb) atom inside the C74 (D3h) cage: a relativistic DFT study,
    Journal of Molecular Modeling 19 (2013) 4521–4527 ( abstract )
  258. Wenqiang Ma, Fuyi Chen,
    Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clusters,
    Journal of Molecular Modeling 19 (2013) 4555–4560 ( abstract )
  259. Xionghou Gao, Wei Geng, Haitao Zhang, Xuefei Zhao, Xiaojun Yao,
    Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study,
    Journal of Molecular Modeling 19 (2013) 4789–4795 ( abstract )
  260. Zhi-jun Zuo, Le Wang, Pei-de Han, Wei Huang,
    Effect of surface hydroxyls on dimethyl ether synthesis over the γ-Al2O3 in liquid paraffin: a computational study,
    Journal of Molecular Modeling 19 (2013) 4959–4967 ( abstract )
  261. E. Chigo Anota, Gregorio H. Cocoletzi, J. F. Sanchez Ramirez,
    Armchair BN nanotubes-levothyroxine interactions: a molecular study,
    Journal of Molecular Modeling 19 (2013) 4991–4996 ( abstract )
  262. Hong-mei Wang et al.,
    Stability and properties of the two-dimensional hexagonal boron nitride monolayer functionalized by hydroxyl (OH) radicals: a theoretical study,
    Journal of Molecular Modeling 19 (2013) 5143-5152 ( abstract )
  263. Jing Zhang, Zhijian Wang, Zhenping Zhu,
    A density functional theory study on oxygen reduction reaction on nitrogen-doped graphene,
    Journal of Molecular Modeling 19 (2013) 5515-5521 ( abstract )
  264. Kai Stuckenchneider, Juliane Merz, Gerhard Schembecker,
    Molecular interactions of alcohols with zeolite BEA and MOR frameworks,
    Journal of Molecular Modeling 19 (2013) 5611-5624 ( abstract )
  265. Renqing Lu, Jin Lin, Zhanqing Qu,
    Theoretical study on interactions between thiophene/dibenzothiophene/cyclohexane/toluene and 1-methyl-3-octylimidazolium tetrafluoroborate,
    Structural Chemistry 24 (2013) 507–515 ( abstract )
  266. P. Xu, S. S. Yu and L. Qiao,
    Electronic properties of a patchwork of armchair graphene nanoribbon and triangular boron nitride nanoflake,
    Molecular Simulation 39 (2013) 487–494 ( abstract )
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    Theoretical study on small clusters of BaTiO3 using DFT calculations,
    Molecular Simulation 39 (2013) 545–549 ( abstract )
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    Influences of lithium doping and fullerene impregnation on hydrogen storage in metal organic frameworks,
    Molecular Simulation 39 (2013) 968–974 ( abstract )
  269. E. Veerashekhar Goud et al.,
    Investigations on synthesis, thermolysis, and coordination chemistry of aminophosphine oxides,
    Journal of Coordination Chemistry 66 (2013) 2647–2658 ( abstract )
  270. Defei Liu, Yongbiao Wu, Qibin Xia, Zhong Li, Hongxia Xi,
    Experimental and molecular simulation studies of CO2 adsorption on zeolitic imidazolate frameworks: ZIF-8 and amine-modified ZIF-8,
    Adsorption 19 (2013) 25–37 ( abstract )
  271. Wei-Feng Sun, Xuan Wang, Zhi Sun, Qing-Quan Lei,
    First-principles electronic structure study of InxGa1-xAs nanotubes and InAs/GaAs nanotube superlattices,
    Superlattices and Microstructures 60 (2013) 29–39 ( abstract )
  272. Ying Chen et al.,
    Can Si-doped graphene activate or dissociate O2 molecule?
    Journal of Molecular Graphics and Modelling 39 (2013) 126–132 ( abstract )
  273. Ernesto Chigo Anota, Gregorio Hernandez Cocoletzi,
    Electronic properties of functionalized (5,5) beryllium oxide nanotubes,
    Journal of Molecular Graphics and Modelling 42 (2013) 115–119 ( abstract )
  274. Ruben Martos-Villa, Misaela Francisco-Marquez, M. Pilar Mata, C. Ignacio Sainz-Diaz,
    Crystal structure, stability and spectroscopic properties of methane and CO2 hydrates,
    Journal of Molecular Graphics and Modelling 44 (2013) 253–265 ( abstract )
  275. Rajesh Patidar, Parimal Paul, Bishwajit Ganguly,
    Probing the influence of solvent effect on the lithium ion binding affinity of 12-crown-O3N derivatives with unsaturated side arms: A computational study,
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    Conformational preference of glycinamide in solution: An answer derived from combined experimental and computational studies,
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    Chemical Physics Letters 555 (2013) 212–216 ( abstract )
  278. Hui-Yan Zhao, Ke-Min Liu, Jing Wang, Hui-Yun Han, Ying Liu,
    The doorsill of fullerene,
    Chemical Physics Letters 555 (2013) 217–221 ( abstract )
  279. Chenghua Sun,
    Computational prediction of hydrogen sulfide and methane separation at room temperature by anatase titanium dioxide,
    Chemical Physics Letters 557 (2013) 106–109 ( abstract )
  280. C.R.F. Rodrigues et al.,
    Quantum biochemistry study of the T3-785 tropocollagen triple-helical structure,
    Chemical Physics Letters 559 (2013) 88–93 ( abstract )
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  282. Shota Ono, Riichi Kuwahara, Tsuguo Morisato, Kaoru Ohno,
    Sensitive electron capture decay rate of 7Be encapsulated in carbon nanotubes: A density functional study,
    Chemical Physics Letters 561-562 (2013) 137–141 ( abstract )
  283. X.B. Jiang, M. Jiang, M. Zhao,
    Thermodynamic understanding of phase transitions of In2O3 nanocrystals,
    Chemical Physics Letters 563 (2013) 76–79 ( abstract )
  284. Qiao Sun, Meng Wang, Zhen Li, Yingying Ma, Aijun Du,
    CO2 capture and gas separation on boron carbon nanotubes,
    Chemical Physics Letters 575 (2013) 59–66 ( abstract )
  285. C.Q. Qu, C.Y. Wang, L. Qiao, S.S. Yu, H.B. Li,
    Transport properties of chemically functionalized graphene nanoribbon,
    Chemical Physics Letters 578 (2013) 97–101 ( abstract )
  286. Jiang Xia, CaiRu Shao, Tian Wang, Juan Zhang, QingYi Shao,
    First-principles investigation on B/N co-doping of ultra small diameter metallic single-walled carbon nanotubes,
    Chemical Physics Letters 579 (2013) 127–131 ( abstract )
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    Chemical Physics Letters 581 (2013) 74–79 ( abstract )
  288. Y.L. Cai et al.,
    The transition behavior of FePc on Ag(1 1 0),
    Chemical Physics Letters 582 (2013) 90–94 ( abstract )
  289. Kang Sun, Minhua Zhang, Lichang Wang,
    Effects of catalyst surface and hydrogen bond on ethanol dehydrogenation to ethoxy on Cu catalysts,
    Chemical Physics Letters 585 (2013) 89–94 ( abstract )
  290. Chunmei Tang et al.,
    The high-capacity hydrogen storage abilities of the Ti atoms coated Si@Al12 clusters,
    Chemical Physics Letters 586 (2013) 116–120 ( abstract )
  291. Pawan Chetri, Ramesh Ch. Deka, Amarjyoti Choudhury,
    Structural and electronic properties of stable Lin (n=2-10) clusters: A density functional study,
    Physica B: Condensed Matter 430 (2013) 74–80 ( abstract )
  292. Dan Luo et al.,
    Strong strain hardening ability in an as-cast Mg-3Sn-1Zn alloy,
    Materials Letters 94 (2013) 51–54 ( abstract )
  293. Yuan Liu, Jijun Zhao, Fengyu Li, Zhongfang Chen,
    Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods,
    Journal of Computational Chemistry 34 (2013) 121–131 ( abstract )
  294. Jiacheng Feng, Fengyu Li, Peng Jin, Yunlong Liao, Zhongfang Chen,
    Searching for new members of C70 homofullerenes by first-principles computations: Bent's rule at work on C70 surface,
    Journal of Theoretical & Computational Chemistry 12 (2013) 1250097 ( abstract )
  295. Wei-Na Zhao, Wen-Kai Chen,
    Structures and electronic properties of a Co2P cluster deposited on the rutile TiO2(110) surface by first-principles calculations,
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  296. Agnieszka Pozarska, Claudia da Costa Mathews, Mei Wong, Klimentina Pencheva,
    Application of COSMO-RS as an excipient ranking tool in early formulation development,
    European Journal of Pharmaceutical Sciences 49 (2013) 505–511 ( abstract )
  297. Frederick G. Vogt, Karen Roberts-Skilton, Sonya A. Kennedy-Gabb,
    A Solid-State NMR Study of Amorphous Ezetimibe Dispersions in Mesoporous Silica,
    Pharmaceutical Research 30 (2013) 2315–2331 ( abstract )
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    (4-Methoxyphenyl)(3,4,5-trimethoxyphenyl)methanone inhibits tubulin polymerization, induces G2/M arrest, and triggers apoptosis in human leukemia HL-60 cells,
    Toxicology and Applied Pharmacology 272 (2013) 117–126 ( abstract )
  299. Frederick G. Vogt, Hao Yin, Rachel G. Forcino, and Lianming Wu,
    17O Solid-State NMR as a Sensitive Probe of Hydrogen Bonding in Crystalline and Amorphous Solid Forms of Diflunisal,
    Molecular Pharmaceutics 10 (2013) 3433–3446 ( abstract )
  300. Frederick G. Vogt, Glenn R. Williams, Royston C. B. Copley,
    Solid-State NMR Analysis of a Boron-Containing Pharmaceutical Hydrochloride Salt,
    Journal of Pharmaceutical Sciences 102 (2013) 3705–3716 ( abstract )
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    Single-component Magnetic Molecular Conductor [Fe(dmdt)2] (dmdt: dimethyltetrathiafulvalenedithiolate),
    Chemistry Letters 42 (2013) 977–979 ( abstract )
  302. Satoshi Nakamura, Tsuyoshi Maeda, Takahiro Wada,
    First-principles calculations of diffusion of constituent atoms in CuGaSe2,
    physica status solidi (a) 210 (2013) 1317-1321 ( abstract )
  303. Yuriy A. Abramov,
    Current Computational Approaches to Support Pharmaceutical Solid Form Selection,
    Organic Process Research & Development 17 (2013) 472–485 ( abstract )
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    A DFT study of gas molecules adsorption on the anatase (0 0 1) nanotube arrays,
    Computational Materials Science 67 (2013) 174–181 ( abstract )
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    Electric field modulated dispersion and aggregation of Ti atoms on graphene for hydrogen storage,
    Computational Materials Science 68 (2013) 61–65 ( abstract )
  306. Gaixia Luo, Jijun Zhao, Baolin Wang,
    A theoretical evaluation of the effect of interlayer spacing and boron doping on lithium storage in graphite,
    Computational Materials Science 68 (2013) 212–217 ( abstract )
  307. Zheng Wu, Yonghong Zhang, Shiping Huang, Shengli Zhang,
    Theoretical investigation of assembled (CdTe)12XN (N = 1-5) multi-cage nanochains,
    Computational Materials Science 68 (2013) 238–244 ( abstract )
  308. Juan Ren, Hong Zhang, Xin-lu Cheng,
    Grand canonical Monte Carlo simulation of isotherm for hydrogen adsorption on nanoporous LiBH4,
    Computational Materials Science 71 (2013) 109–114 ( abstract )
  309. Lili Tian, Xu Guo,
    Molecular dynamics simulation on the failure mechanism of Y-junction single-walled carbon nanotubes,
    Computational Materials Science 79 (2013) 362–367 ( abstract )
  310. Kihyun Shin, Da Hye Kim, Hyuck Mo Lee,
    Catalytic Characteristics of AgCu Bimetallic Nanoparticles in the Oxygen Reduction Reaction,
    ChemSusChem 6 (2013) 1044–1049 ( abstract )
  311. Xiaochuan Li, Kaijuan Zhu, Yajuan Li, Hyungjoo Kim & Young-A Son,
    Solvent Dependent Energy Transfer of N-bridged Naphthalimide-Bisindolymaleimide Fluorescent Dyes,
    Molecular Crystals and Liquid Crystals 584 (2013) 18-26 ( abstract )
  312. J P Du, C Y Wang and T Yu,
    Construction and application of multi-element EAM potential (Ni-Al-Re) in γ/γ' Ni-based single crystal superalloys,
    Modelling and Simulation in Materials Science and Engineering 21 (2013) 015007 ( abstract )
  313. S Barzilai, F Tavazza and L E Levine,
    The effect of internal impurities on the mechanical and conductance properties of gold nanowires during elongation,
    Modelling and Simulation in Materials Science and Engineering 21 (2013) 025004 ( abstract )
  314. S Barzilai, F Tavazza and L E Levine,
    Structure stability and electronic transport of gold nanowires on a BeO (0001) surface,
    Modelling and Simulation in Materials Science and Engineering 21 (2013) 075003 ( abstract )
  315. K.D. Behler, R. Pesce-Rodriguez, J. Cabalo, R. Sausa,
    Infrared spectroscopy and Density Functional Theory of crystalline β-2,4,6,8,10,12-hexanitrohexaaziosowurtzitane (β CL-20) in the region of its C-H stretching vibrations,
    Spectrochimica Acta Part A 114 (2013) 708–712 ( abstract )
  316. Caixia Yin, Jingjing Zhang, Fangjun Huo,
    Combined spectral experiment and theoretical calculation to study the interaction of 1,4-dihydroxyanthraquinone for metal ions in solution,
    Spectrochimica Acta Part A 115 (2013) 772–777 ( abstract )
  317. Waleed H. Al-Assy, Abdel Moneum H. El-Askalany, Mohsen M. Mostafa,
    Structural comparative studies on new MnII, CrIII and RuIII complexes derived from 2,4,6-tri-(2-pyridyl)-1,3,5-triazine (TPTZ),
    Spectrochimica Acta Part A 116 (2013) 401–407 ( abstract )
  318. Nabanita Saikia, Ramesh C. Deka,
    A comparison of the effect of nanotube chirality and electronic properties on the π-π interaction of single-wall carbon nanotubes with pyrazinamide antitubercular drug,
    International Journal of Quantum Chemistry 113 (2013) 1272–1284 ( abstract )
  319. Mickhail V. Ryzhkov, Alexei Mirmelstein, Sung-Woo Yu, Brandon W. Chung, James G. Tobin,
    Probing actinide electronic structure through pu cluster calculations,
    International Journal of Quantum Chemistry 113 (2013) 1957–1965 ( abstract )
  320. Juan Ren, Hong Zhang, Xinlu Cheng,
    Electronic and magnetic properties of all 3d transition-metal-doped ZnO monolayers,
    International Journal of Quantum Chemistry 113 (2013) 2243–2250 ( abstract )
  321. V.H. Alvarez, S. Mattedi, M. Aznar,
    Density, refraction index and vapor-liquid equilibria of N-methyl-2-hydroxyethylammonium butyrate plus (methyl acetate or ethyl acetate or propyl acetate) at several temperatures,
    The Journal of Chemical Thermodynamics 62 (2013) 130–141 ( abstract )
  322. Bozenna Rozycka-Roszak, Edyta Wozniak, Pawel Misiak, Renata Frackowiak, Kazimiera A. Wilk,
    Thermodynamic properties of new gluconamide-based cationic surfactants in aqueous solution: Experimental and modeling approaches,
    The Journal of Chemical Thermodynamics 66 (2013) 1–8 ( abstract )
  323. Ji-Hoon Kim et al.,
    Benzotriazole-based donor-acceptor type semiconducting polymers with different alkyl side chains for photovoltaic devices,
    Solar Energy Materials and Solar Cells 108 (2013) 113–125 ( abstract )
  324. On You Park et al.,
    Tetrafluorene-9,9'-bifluorenylidene as a non-fullerene type electron acceptor for P3HT-based bulk-heterojunction polymer solar cells,
    Solar Energy Materials and Solar Cells 116 (2013) 275–282 ( abstract )
  325. Kaku Dutta, Ramesh Ch. Deka, Diganta Kumar Das,
    A New On-fluorescent Probe for Manganese (II) Ion,
    Journal of Fluorescence 23 (2013) 1173–1178 ( abstract )
  326. Zengkun Liu et al.,
    Measurement and correlation of the solubility of 4,4'-oxydianiline in different organic solvents,
    Fluid Phase Equilibria 356 (2013) 38–45 ( abstract )
  327. Xi Pan et al.,
    Tuning the catalytic property of TiO2 nanotube arrays for water splitting,
    International Journal of Hydrogen Energy 38 (2013) 2095–2015 ( abstract )
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    International Journal of Hydrogen Energy 38 (2013) 6234–6240 ( abstract )
  329. S. Seenithurai, R. Kodi Pandyan, S. Vinodh Kumar, M. Mahendran,
    H2 adsorption in Ni and passivated Ni doped 4 Å single walled carbon nanotube,
    International Journal of Hydrogen Energy 38 (2013) 7376–7381 ( abstract )
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    Energetics and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3/FeAl with two different interfaces,
    International Journal of Hydrogen Energy 38 (2013) 7550–7560 ( abstract )
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    High capacity hydrogen storage in closo-hexaborate dianion B6H62-,
    International Journal of Hydrogen Energy 38 (2013) 13328–13334 ( abstract )
  332. Hong-ping Zhang, Xue-gang Luo, Xiao-yang Lin, Xiong Lu, Yang Leng,
    Density functional theory calculations of hydrogen adsorption on Ti-, Zn-, Zr-, Al-, and N-doped and intrinsic graphene sheets,
    International Journal of Hydrogen Energy 38 (2013) 14269-14275 ( abstract )
  333. Jian Ruan et al.,
    A novel yellow-emitting SrAlSi4N7:Ce3+ phosphor for solid state lighting: Synthesis, electronic structure and photoluminescence properties,
    Journal of Solid State Chemistry 208 (2013) 50–57 ( abstract )
  334. Wen-Kai Zhao, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma,
    Effects of electrode orientation on the transport properties of pyridine-terminated dithienylethene light molecule switch under bias,
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  335. Er-Ting Dong, Ping Shen, Lai-Xin Shi, Dan Zhang, Qi-Chuan Jiang,
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  336. S. Barzilai, F. Tavazza, L. E. Levine,
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    First-principles calculations of generalized stacking fault energy in Mg alloys with Sn, Pb and Sn+Pb dopings,
    Materials Science and Engineering: A 584 (2013) 82–87 ( abstract )
  339. Yiqiang Chen, Yongjiang Huang, Hongbo Fan, Dongjun Wang, Jun Shen,
    The local structure nature for a Ti-based bulk metallic glass,
    Materials Science and Engineering: B 178 (2013) 117–121 ( abstract )
  340. Junfeng Zhang, Jijun Zhao,
    Structures and electronic properties of symmetric and nonsymmetric graphene grain boundaries,
    Carbon 55 (2013) 151–159 ( abstract )
  341. Hongxia Bu, Mingwen Zhao, Aizhu Wang, Xiaopeng Wang,
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  342. Madhu Samolia, T.J. Dhilip Kumar,
    A first-principles study of hydrogen interaction and saturation on ScAl3,
    Journal of Alloys and Compounds 552 (2013) 457–462 ( abstract )
  343. Yi Rao, Yimin Lei, Xiangyuan Cui, Zongwen Liu, Fuyi Chen,
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    Journal of Alloys and Compounds 565 (2013) 50–55 ( abstract )
  344. Xiang-jun Kuang, Xin-qiang Wang, Gao-bin Liu,
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    A first-principles study of structure, orbital interactions and atomic oxygen and OH adsorption on Mo-, Sc- and Y-doped nickel bimetallic clusters,
    Journal of Alloys and Compounds 580 (2013) 37–54 ( abstract )
  347. Kun Wang, Jian-Guo Zhang, Piao He,
    Theoretical study on the structure and dehydrogenation mechanism of mixed metal amidoborane, Na[Li(NH2BH3)]2,
    Journal of Alloys and Compounds 581 (2013) 59–65 ( abstract )
  348. E.H. Song, Y.F. Zhu, Q. Jiang,
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  349. Johan Karlsson, Karin Larsson,
    Kinetic considerations of gas-phase abstraction of H and F from the c-BN(100) surface,
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  350. J. J. Han, C. P. Wang, X. J. Liu,
    A Modified Model to Predict Self-Diffusion Coefficients in Metastable fcc, bcc and hcp Structures,
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  351. Li-Xia Zhao et al.,
    Stuffed Cage Structures and Properties of Neutral and Charged Au38 Nanocluster,
    Journal of Cluster Science 24 (2013) 123–131 ( abstract )
  352. Henrik Pedersen, Ching-Chi Lin, and Lars Ojamae,
    On the change of preferential growth orientation in chemical vapor deposition of titanium carbide by aromatic hydrocarbon precursors,
    Journal of Vacuum Science & Technology A 31 (2013) 021507 ( abstract )
  353. Jianyu Yuan et al.,
    Structure, band gap and energy level modulations for obtaining efficient materials in inverted polymer solar cells,
    Organic Electronics 14 (2013) 635–643 ( abstract )
  354. Siriporn Jungsuttiwong et al.,
    Theoretical study on novel double donor-based dyes used in high efficient dye-sensitized solar cells: The application of TDDFT study to the electron injection process,
    Organic Electronics 14 (2013) 711–722 ( abstract )
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  357. Jie-Jie Chen, Wen-Wei Li, Han-Qing Yu, Xue-Liang Li,
    Capture of H2S from binary gas mixture by imidazolium-based ionic liquids with nonfluorous anions: A theoretical study,
    AIChE Journal 59 (2013) 3824–3833 ( abstract )
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    Chemical Reaction Dynamics of SiO2 Etching by CF2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations,
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    Thermodynamic Analysis of Coherently Grown GaAsN/Ge: Effects of Different Gaseous Sources,
    Japanese journal of applied physics 52 (2013) 045601 ( abstract )
  360. Satoshi Nakamura, Tsuyoshi Maeda, and Takahiro Wada,
    First-Principles Study of Diffusion of Cu and In Atoms in CuInSe2,
    Japanese journal of applied physics 52 (2013) 04CR01 ( abstract )
  361. Tomoe Yayama, Yoshihiro Kangawa, and Koichi Kakimoto,
    Theoretical Investigation of the Effect of Growth Orientation on Indium Incorporation Efficiency during InGaN Thin Film Growth by Metal-Organic Vapor Phase Epitaxy,
    Japanese journal of applied physics 52 (2013) 08JC02 ( abstract )
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    Manipulation of Microbial Extracellular Electron Transfer by Changing Molecular Structure of Phenazine-Type Redox Mediators,
    Environmental Science & Technology 47 (2013) 1033–1039 ( abstract )
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    Understanding Arsenate Reaction Kinetics with Ferric Hydroxides,
    Environmental Science & Technology 47 (2013) 8342–8347 ( abstract )
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    Synthesis of a tung oil-rosin adduct via the diels-alder reaction: Its reaction mechanism and properties in an ultraviolet-curable adhesive,
    Journal of Applied Polymer Science 130 (2013) 4201-4208 ( abstract )
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    Tuning self-assembly of hybrid PLA-P(MA-POSS) block copolymers in solution via stereocomplexation,
    Polymer Chemistry 4 (2013) 1250–1259 ( abstract )
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    Design and synthesis of benzothiadiazole-oligothiophene polymers for organic solar cell applications,
    Polymer Chemistry 4 (2013) 1863–1873 ( abstract )
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    Effect of a furan π-bridge on polymer coplanarity and performance in organic field effect transistors,
    Polymer Chemistry 4 (2013) 4199–4206 ( abstract )
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    New low band-gap semiconducting polymers consisting of 5-(9H-carbazol-9-yl)benzo[a]phenazine as a new acceptor unit for organic photovoltaic cells,
    Journal of Polymer Science A 51 (2013) 2354–2365 ( abstract )
  369. E. Zelikman, D. Alperstein, G. Mechrez, R. Suckeveriene, M. Narkis,
    Study of interactions between single-wall carbon nanotubes and surfactant using molecular simulations,
    Polymer Bulletin 70 (2013) 1195–1204 ( abstract )
  370. Yongbing Zhuang, Yi Gu,
    Poly(benzoxazole-amide-imide) copolymers for interlevel dielectrics: interchain hydrogen bonding, molecular arrangement and properties,
    Journal of Polymer Research 20 (2013) 168 ( abstract )
  371. Hyungjoo Kim, Boddu Ananda Rao, Young-A Son,
    Optical properties of novel pyrene fluoric chemosensor toward fluoride anions,
    Fibers and Polymers 14 (2013) 2020-2014 ( abstract )
  372. Brian P. Chaplin, David K. Hubler, James Farrell,
    Understanding anodic wear at boron doped diamond film electrodes,
    Electrochimica Acta 89 (2013) 122–131 ( abstract )
  373. Zhongde Wang et al.,
    An all cis-polyaniline nanotube film: Facile synthesis and applications,
    Electrochimica Acta 99 (2013) 38–45 ( abstract )
  374. Robert D. Hancock, Libero J. Bartolotti,
    A DFT study of the affinity of lanthanide and actinide ions for sulfur-donor and nitrogen-donor ligands in aqueous solution,
    Inorganica Chimica Acta 396 (2013) 101–107 ( abstract )
  375. Luciano Canovese, Carlo Levi, Fabiano Visentin, Claudio Santo, Valerio Bertolasi,
    Transmetalation between Au(I) and Sn(IV) complexes. The reaction mechanism in non-coordinating and coordinating polar solvents,
    Inorganica Chimica Acta 404 (2013) 105–112 ( abstract )
  376. Eun-Mi Lee, Seon-Yeong Gwon, Young-A Son & Sung-Hoon Kim,
    Properties and characteristics of squarylium-based chemosensors for Hg2+,
    Supramolecular Chemistry 25 (2013) 61–64 ( abstract )
  377. Hyungjoo Kim, Sung-Hoon Kim, Do-Hyun Lee & Young-A Son,
    Design and synthesis of novel chemosensor based on rhodamine 6G monitoring heavy metal ions,
    Supramolecular Chemistry 25 (2013) 87–91 ( abstract )
  378. Won Jae Yoon et al.,
    Synthesis and Characteristics of a Biobased High-Tg Terpolyester of Isosorbide, Ethylene Glycol, and 1,4-Cyclohexane Dimethanol: Effect of Ethylene Glycol as a Chain Linker on Polymerization,
    Macromolecules 46 (2013) 7219-7231 ( abstract )
  379. Hong Dong, James F. Snyder, Kristen S. Williams, and Jan W. Andzelm,
    Cation-Induced Hydrogels of Cellulose Nanofibrils with Tunable Moduli,
    Biomacromolecules 14 (2013) 3338–3345 ( abstract )
  380. Tao Tang et al.,
    Near-Infrared Responsive Conjugated Polymers to 1.5 μm and Beyond: Synthesis and Electrochromic Switching Application,
    Macromolecular Rapid Communications 34 (2013) 431–436 ( abstract )
  381. Pakorn Bovonsombat, Francesco Caruso, Andrew Jdaydani and Miriam Rossi,
    Halogen Bonding in (Z)-2-Iodocinnamaldehyde,
    Molecules 18 (2013) 8712–8724 ( abstract )
  382. Houqian Sun et al.,
    Growth behavior and electronic properties of NiAln (n = 1-14) clusters,
    Journal of Molecular Structure 1031 (2013) 22–29 ( abstract )
  383. Lucjan Sobczyk, Andrzej Pawlukojc, Eugeniusz Grech, Adam Huczynski, Bogumil Brzezinski,
    Extremely different structures and vibrational spectra of tetramethylpyrazine nitrate dihydrate in solid and solutions,
    Journal of Molecular Structure 1037 (2013) 264–270 ( abstract )
  384. Pengwei Li, Zhi Yang, Wendong Zhang, Shijie Xiong,
    The magnetic properties and spin-filter effects of manganese-borazine sandwich clusters,
    Journal of Molecular Structure 1038 (2013) 1–7 ( abstract )
  385. Xiao-Ming Fang et al.,
    Impact of substituents on the luminescent properties and thermostability of Zn(II) 8-hydroxyquinolinates: insight from experimental and theoretical approach,
    Tetrahedron 69 (2013) 10052-10059 ( abstract )
  386. Cheng Wang, Hua-Yuan Zhang, Hui-Yuan Wang, Guo-Jun Liu, Qi-Chuan Jiang,
    Effects of doping atoms on the generalized stacking-fault energies of Mg alloys from first-principles calculations,
    Scripta Materialia 69 (2013) 445–448 ( abstract )
  387. Jianyu Yuan et al.,
    Efficient Polymer Solar Cells with a High Open Circuit Voltage of 1 Volt,
    Advanced Functional Materials 23 (2013) 885–892 ( abstract )
  388. Abdullah Al-Mahboob, Yasunori Fujikawa, Toshio Sakurai, Jerzy T. Sadowski,
    Real-Time Microscopy of Reorientation Driven Nucleation and Growth in Pentacene Thin Films on Silicon Dioxide,
    Advanced Functional Materials 23 (2013) 2653–2660 ( abstract )
  389. Daniel H. Lopez et al.,
    2-Hydroxy Arachidonic Acid: A New Non-Steroidal Anti-Inflammatory Drug,
    PLoS One 8 (2013) e72052 ( abstract )
  390. Yuan-Yuan Cheng et al.,
    Promotion of Iron Oxide Reduction and Extracellular Electron Transfer in Shewanella oneidensis by DMSO,
    PLoS One 8 (2013) e78466 ( abstract )
  391. Bisheng Tan et al.,
    Theoretical Investigation of Several 1,2,3,4-Tetrazine-Based High-Energy Compounds,
    Propellants, Explosives, Pyrotechnics 38 (2013) 372–378 ( abstract )
  392. Lixia Ling, Riguang Zhang, Peide Han, Baojun Wang,
    DFT study on the sulfurization mechanism during the desulfurization of H2S on the ZnO desulfurizer,
    Fuel Processing Technology 106 (2013) 222–230 ( abstract )
  393. Jie Feng, Jun Li, WenYing Li,
    Influences of chemical structure and physical properties of coal macerals on coal liquefaction by quantum chemistry calculation,
    Fuel Processing Technology 109 (2013) 19–26 ( abstract )
  394. Lixia Ling, Peide Han, Baojun Wang, Riguang Zhang,
    DFT study on the regeneration mechanism of ZnO surface during the desulfurization of H2S,
    Fuel Processing Technology 109 (2013) 49–56 ( abstract )
  395. Chang Yu et al.,
    Adsorptive Removal of Thiophenic Compounds from Oils by Activated Carbon Modified with Concentrated Nitric Acid,
    Energy and Fuels 27 (2013) 1499–1505 ( abstract )
  396. Yosadara Ruiz-Morales and Oliver C. Mullins,
    Singlet–Triplet and Triplet–Triplet Transitions of Asphaltene PAHs by Molecular Orbital Calculations,
    Energy and Fuels 27 (2013) 5017-5028 ( abstract )
  397. Fernando Alvarez-Ramirez and Yosadara Ruiz-Morales,
    Island versus Archipelago Architecture for Asphaltenes: Polycyclic Aromatic Hydrocarbon Dimer Theoretical Studies,
    Energy and Fuels 27 (2013) 1791–1808 ( abstract )
  398. Tomas Eduardo Chavez-Miyauchi, Luis S. Zamudio-Rivera, and Victor Barba-Lopez,
    Aromatic Polyisobutylene Succinimides as Viscosity Reducers with Asphaltene Dispersion Capability for Heavy and Extra-Heavy Crude Oils,
    Energy and Fuels 27 (2013) 1994–2001 ( abstract )
  399. Jinli Zhang et al.,
    The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study,
    Fuel 108 (2013) 682–690 ( abstract )
  400. Qiao Sun et al.,
    Nitrogen removal from natural gas using solid boron: A first-principles computational study,
    Fuel 109 (2013) 575–581 ( abstract )
  401. Fernando Alvarez-Ramirez, Diego Valencia, Tatiana Klimova, Jose Escobar, Isidoro Garcia-Cruz,
    Nickel promoter effect on hydrotreating catalysts structures by means of density functional theory (DFT),
    Fuel 110 (2013) 212–218 ( abstract )
  402. Xiang-Jun Kuang, Xin-Qiang Wang, Gao-Bin Liu,
    A comparative study between all-electron scalar relativistic calculation and all-electron calculation on the adsorption of hydrogen molecule onto small gold clusters,
    Journal of Chemical Sciences 125 (2013) 401–411 ( abstract )
  403. Zhicong Fang and Xiangjun Kuang,
    Hydrogen binding effect on charged P2n (n = 1-7) clusters,
    Journal of Chemical Sciences 125 (2013) 1639-1647 ( abstract )
  404. M. N. El-Haddad & A. S. Fouda,
    Inhibition Effect and Adsorption Behavior of New Azodye Derivatives on Corrosion of Carbon Steel in Acid Medium,
    Journal of Dispersion Science and Technology 34 (2013) 1471–1480 ( abstract )
  405. Wenqiang Ma, Fuyi Chen,
    CO oxidation on Cu-doped Ag clusters,
    Theoretical Chemistry Accounts 132 (2013) 1322 ( abstract )
  406. Hongxia Chen, Changyuan Chen,
    Comparative studies on magnetic properties of Mn/Fe codoped ZnS nanowires,
    Journal of Magnetism and Magnetic Materials 330 (2013) 66–71 ( abstract )
  407. H.K. Yuan, H. Chen, A.L. Kuang, B. Wu,
    Spin-orbit effect and magnetic anisotropy in Pt clusters,
    Journal of Magnetism and Magnetic Materials 331 (2013) 7–16 ( abstract )
  408. Antonio Torrisi, Robert G. Bell, Caroline Mellot-Draznieks,
    Predicting the impact of functionalized ligands on CO2 adsorption in MOFs: A combined DFT and Grand Canonical Monte Carlo study,
    Microporous and Mesoporous Materials 168 (2013) 225–238 ( abstract )
  409. Raquel Garcia, Virginia Martinez-Martinez, Luis Gomez-Hortiguela, Inigo Lopez Arbeloa, Joaqun Perez-Pariente,
    Anisotropic fluorescence materials: Effect of the synthesis conditions over the incorporation, alignment and aggregation of Pyronine Y within MgAPO-5,
    Microporous and Mesoporous Materials 172 (2013) 190–199 ( abstract )
  410. Jittima Meeprasert, Siriporn Jungsuttiwong, Supawadee Namuangruk,
    Location and acidity of Bronsted acid sites in isomorphously substituted LTL zeolite: A periodic density functional study,
    Microporous and Mesoporous Materials 175 (2013) 99–106 ( abstract )
  411. Miriam Rossi et al.,
    Scavenging of hydroxyl radical by resveratrol and related natural stilbenes after hydrogen peroxide attack on DNA,
    Chemico-Biological Interactions 206 (2013) 175-185 ( abstract )
  412. Nabanita Saikia, Sanchaita Rajkhowa, Ramesh C. Deka,
    Density functional and molecular docking studies towards investigating the role of single-wall carbon nanotubes as nanocarrier for loading and delivery of pyrazinamide antitubercular drug onto pncA protein,
    Journal of Computer-Aided Molecular Design 27 (2013) 257–276 ( abstract )
  413. Nabanita Saikia, Ramesh C. Deka,
    Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide,
    Journal of Computer-Aided Molecular Design 27 (2013) 807–821 ( abstract )
  414. Piyarat Nimmanpipug, Aroon Saelor, Laongnuan Srisombat, Vannajan Sanghiran Lee, Yongyut Laosiritaworn,
    Density functional theory investigation of site predilection of Fe substitution in barium titanate,
    Ceramics International 39 (2013) S293–S296 ( abstract )
  415. Yue Peng, Junhua Li,
    Ammonia adsorption on graphene and graphene oxide: a first-principles study,
    Frontiers of Environmental Science & Engineering 7 (2013) 403–411 ( abstract )
  416. Nikola Rankovic, Celine Chizallet, Andre Nicolle, and Patrick Da Costa,
    Multiscale Modeling of Barium Sulfate Formation from BaO,
    Industrial & Engineering Chemistry Research 52 (2013) 9086–9098 ( abstract )
  417. Hangyao Wang et al.,
    Computational Study of Surface Deposition and Gas Phase Powder Formation during Spinel Chemical Vapor Deposition Processes,
    Industrial & Engineering Chemistry Research 52 (2013) 15270–15280 ( abstract )
  418. Sweta Somasi, Paul M. Witt, Edward M. Calverley, Dana A. Livingston, and Eldad Herceg,
    Dynamic Modeling To Study Reversible Poisoning of a Catalytic Bed,
    Industrial & Engineering Chemistry Research 52 (2013) 15330–15341 ( abstract )
  419. Mahmoud N. El-Haddad, A. S. Fouda, H. A. Mostafa,
    Corrosion Inhibition of Carbon Steel by New Thiophene Azo Dye Derivatives in Acidic Solution,
    Journal of Materials Engineering and Performance 22 (2013) 2277–2287 ( abstract )
  420. Vladimir A. Basiuk and Pablo A. Borys-Sosa,
    Interaction of Au Atom with Fullerene C60: Performance of DFT Functionals Incorporated into the DMol3 Module,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 328–333 ( abstract )
  421. Li Ma and Asok K. Ray,
    Growth Behavior and Magnetic Properties of Spherical Uranium Oxide Nanoclusters,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 334–340 ( abstract )
  422. Xiaoxing Zhang, Jinbin Zhang, Ruihai Li, and Yifan Liao,
    Application of Hydroxylated Single-Walled Carbon Nanotubes for the Detection of C2H2 Gases in Transformer Oil,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 399–404 ( abstract )
  423. Chia M. Chang, Hsiao L. Tseng, Aned de Leon, Alvaro Posada-Amarillas, Abraham F. Jalbout,
    Theoretical Study of Amino Acids Encapsulation in Zigzag Single-Walled Carbon Nanotubes,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 521–526 ( abstract )
  424. Chia M. Chang, Hsiao L. Tseng, Aned de Leon, Abraham F. Jalbout,
    DFT Study on the Biomolecular Storage Capacity of Armchair Singled-Walled Carbon Nanotubes,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 527–533 ( abstract )
  425. Chia M. Chang, Abraham F. Jalbout,
    Theoretical Design of Free Radical "Sponges" in DNA,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 591–593 ( abstract )
  426. E. Chigo-Anota, M. Castro, Gregorio H. Cocoletzi,
    Theoretical Investigation of the Influence of Point Defects on the Electronic Properties of Graphanol,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 624–628 ( abstract )
  427. Chengjie Wu et al.,
    Structural and Electronic Properties of Neutral Clusters Al12X (X = P, As, Sb, and Bi) and Their Cations,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 1055–1060 ( abstract )
  428. Vladimir A. Basiuk and Laura Veronica Henao-Holguin,
    Effects of Orbital Cutoff in DMol3 DFT Calculations: A Case Study of meso-Tetraphenylporphine-C60 Complex,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 1266–1272 ( abstract )
  429. E. Chigo Anota, A. Bautista Hernandez, C. F. Solanes Rivas, Gregorio H. Cocoletzi,
    On the Electronic Properties of the Boron Nitride Oxide by Density Functional Theory,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 1935–1940 ( abstract )
  430. E. Chigo Anota, A. Bautista Hernandez, Miguel Castro, Gregorio H. Cocoletzi,
    Density Functional Theory Studies of the Structural and Electronic Properties of Germanium Nanosheets,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 2264–2268 ( abstract )
  431. E. Chigo Anota, H. Hernandez Cocoletzi, M. Castro,
    Structural and Electronic Properties of the Graphene-Like Carbon Nitride Nanosheets,
    Journal of Computational and Theoretical Nanoscience 10 (2013) 2542–2546 ( abstract )
  432. X H Yang, H T Fu, K Wong, X C Jiang and A B Yu,
    Hybrid Ag@TiO2 core-shell nanostructures with highly enhanced photocatalytic performance,
    Nanotechnology 24 (2013) 415601 ( abstract )
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    Density functional theory study on the interactions of l-cysteine with graphene: adsorption stability and magnetism,
    Nanotechnology 24 (2013) 495702 ( abstract )
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    First Principle Calculation of Polar and Nonpolar Molecule Adsorption on ZnO (0001) and (1010) Surface,
    Nanoscience and Nanotechnology Letters 5 (2013) 110–115 ( abstract )
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    Titanium Decorated Graphene as CO Detection Sensor,
    Nanoscience and Nanotechnology Letters 5 (2013) 198–203 ( abstract )
  436. Cheng He and Wenxue Zhang,
    Effect of Electric Field on Electronic Properties of Nanogenerators Based on ZnO Nanowires,
    Nanoscience and Nanotechnology Letters 5 (2013) 286–289 ( abstract )
  437. Shansheng Yu, Weitao Zheng,
    Exploration of Defect Structures on Graphene,
    Journal of Nanoscience and Nanotechnology 13 (2013) 1030–1034 ( abstract )
  438. Meng-Hsiung Weng et al.,
    Density Function Theory Study of the Adsorption and Dissociation of Carbon Monoxide on Tungsten Nanoparticles,
    Journal of Nanoscience and Nanotechnology 13 (2013) 1068–1073 ( abstract )
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    Graphene Based Dots and Antidots: A Comparative Study from First Principles,
    Journal of Nanoscience and Nanotechnology 13 (2013) 1251–1255 ( abstract )
  440. Yao-Chun Wang et al.,
    The Dynamics Behavior of Rh Nanoclusters on Boron Nitride Sheet,
    Journal of Nanoscience and Nanotechnology 13 (2013) 1256–1260 ( abstract )
  441. Ken-Huan Lin et al.,
    A Density Functional Theory Study on the Structure Stability of Silica Nanoclusters,
    Journal of Nanoscience and Nanotechnology 13 (2013) 1414–1417 ( abstract )
  442. Duo Xu, Jingxiang Zhao, Xuanzhang Wang,
    A density functional theory study of the adsorption of bimetallic FenPtm clusters on defective graphene: structural, electronic, and magnetic properties,
    Journal of Nanoparticle Research 15 (2013) 1590 ( abstract )
  443. Weiyin Li, Fuyi Chen,
    A density functional theory study of structural, electronic, optical and magnetic properties of small Ag-Cu nanoalloys,
    Journal of Nanoparticle Research 15 (2013) 1809 ( abstract )
  444. Jian-ming Jia, Shin-pon Ju, Da-ning Shi, Kuan-fu Lin,
    CO adsorption on a zigzag SiC nanotube: effects of concentration density and local torsion on transport,
    Journal of Nanoparticle Research 15 (2013) 1977 ( abstract )
  445. Jianming Jia, Xiaoqin Feng, Guibin Chen,
    Electromechanical properties of a zigzag ZnO nanotube under local torsion,
    Journal of Nanoparticle Research 15 (2013) 2145 ( abstract )
  446. Victor Hugo Alvarez, Diego Serrao, Julio Lopes da Silva Jr., Mariana Ricken Barbosa, Martin Aznar,
    Vapor-liquid and liquid-liquid equilibrium for binary systems ester + a new protic ionic liquid,
    Ionics 19 (2013) 1263–1269 ( abstract )
  447. Xiaodong Gao, Robert A. Root, James Farrell, Wendell Ela, Jon Chorover,
    Effect of silicic acid on arsenate and arsenite retention mechanisms on 6-L ferrihydrite: A spectroscopic and batch adsorption approach,
    Applied Geochemistry 38 (2013) 110–120 ( abstract )
  448. Robert D. Hancock, Libero J. Bartolotti,
    A DFT analysis of the effect of chelate ring size on metal ion selectivity in complexes of polyamine ligands,
    Polyhedron 52 (2013) 284–293 ( abstract )
  449. Chinduluri Sravani et al.,
    Facile synthesis of platinum based heterobimetallic carbonyl clusters from bis(1-alkenyl)Pt(II) precursors,
    Polyhedron 62 (2013) 169–178 ( abstract )
  450. Jian-Gang Yao, Shuqing Yan, Bao-An Gong, Quan-Xun Yu & Yuan-Xu Wang,
    Giant magnetic moments of Pd-doped manganese clusters,
    Molecular Physics 111 (2013) 951–957 ( abstract )
  451. Md. Khorshed Alam, Hedong Zhang, Nobuaki Koga, Satoru Iuchi,
    Ultraviolet bonding of perfluoropolyethers to carbon surfaces investigated using quantum chemical methods,
    Microsystem Technologies 19 (2013) 1383–1391 ( abstract )
  452. Pengfei Lu et al.,
    Fe-doped Ga12N12 clusters: electronic and magnetic properties,
    Modern Physics Letters B 27 (2013) 1350222 ( abstract )
  453. Huailong Wang, Xinlu Cheng, Hong Zhang, Yongjian Tang,
    Very high hydrogen storage capacity of Al-adsorbed single-walled carbon nanotube (SWCNT): Multi-layered structure of hydrogen molecules,
    International Journal of Modern Physics B 27 (2013) 1350061 ( abstract )
  454. Yuanshuai Zhu, Zhibei Qu, Guilin Zhuang, Wulin Chen, Jianguo Wang,
    Coronal multi-walled silicon nanotubes,
    Journal of Energy Chemistry 22 (2013) 408–412 ( abstract )
  455. F.N. Skomurski, J.W. Wang, R.C. Ewing, U. Becker,
    Charge distribution and oxygen diffusion in hyperstoichiometric uranium dioxide UO2+x (x≤0.25),
    Journal of Nuclear Materials 434 (2013) 422–433 ( abstract )
  456. Lindsay C. Shuller, Rodney C. Ewing, Udo Becker,
    Np-incorporation into uranyl phases: A quantum-mechanical evaluation,
    Journal of Nuclear Materials 434 (2013) 440–450 ( abstract )
  457. E. Y. Kuo et al.,
    Technetium and ruthenium incorporation into rutile TiO2,
    Journal of Nuclear Materials 441 (2013) 380–389 ( abstract )
  458. Pawel Misiak et al.,
    New gluconamide-type cationic surfactants: Interactions with DNA and lipid membranes,
    Biophysical Chemistry 180-181 (2013) 44–54 ( abstract )
  459. Renqing Lu, Zhanqing Qu, Jin Lin,
    Comparative study of interactions between thiophene\pyridine\benzene\heptane and 1-butyl-3-methylimidazolium trifluoromethanesulfonate by density functional theory,
    Journal of Molecular Liquids 180 (2013) 207–214 ( abstract )
  460. Sandra G. Hernandez, Marco Gallo, Pedro Alonso, Ricardo Guirado-Lopez, Jose M. Dominguez-Esquivel,
    Determination of the vapor-liquid equilibrium of ionic liquid 1-Butyl-3-Methylimidazolium Hexafluorophosphate using molecular simulations,
    Journal of Molecular Liquids 185 (2013) 83–87 ( abstract )
  461. Mahmoud N. El-Haddad & A. S. Fouda,
    Corrosion inhibition and adsorption behavior of some azo dye derivatives on carbon steel in acidic medium: Synergistic effect of halide ions,
    Chemical Engineering Communications 200 (2013) 1366–1393 ( abstract )
  462. Hyun Young Jung et al.,
    High-performance H2S detection by redox reactions in semiconducting carbon nanotube-based devices,
    Analyst 138 (2013) 7206–7211 ( abstract )
  463. Nishith Kumar Das and Tetsuo Shoji,
    Early stage oxidation of Ni-Cr binary alloy (1 1 1), (1 1 0) and (1 0 0) surfaces: A combined density functional and quantum chemical molecular dynamics study,
    Corrosion Science 73 (2013) 18–31 ( abstract )
  464. Ping Yang et al.,
    The investigation on the electronic structures of hybrid GNR-ZnO,
    Applied Physics A 112 (2013) 357–362 ( abstract )
  465. Weiyin Li, Fuyi Chen,
    Effect of transition metal (Fe, Cu, Ni, Rh)-doped small silver chains on optics of plasmon resonances,
    Applied Physics A 113 (2013) 543–548 ( abstract )
  466. Hui Guo et al.,
    Doping concentration induced phase transition in Eu3+-doped β-PbF2 nano-particles,
    Optics Express 21 (2013) 24742–24752 ( abstract )
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    Evaluating the electric property of different crystal faces and enhancing the Raman scattering of Cu2O microcrystal by depositing Ag on the surface,
    Current Applied Physics 13 (2013) 935–939 ( abstract )
  468. Aloysius Soon, Joel Wallman, Bernard Delley, Catherine Stampfl,
    Early transition metal dopants in cuprous oxide: To spin or not to spin,
    Current Applied Physics 13 (2013) 1707–1712 ( abstract )
  469. Boddu Ananda Rao, Hyungjoo Kim, Young-A. Son,
    Synthesis of near-infrared absorbing pyrylium-squaraine dye for selective detection of Hg2+,
    Sensors and Actuators B 188 (2013) 847–856 ( abstract )
  470. Xiaofeng Wang, Hongwei Qin, Lihui Sun, Jifan Hu,
    CO2 sensing properties and mechanism of nanocrystalline LaFeO3 sensor,
    Sensors and Actuators B 188 (2013) 965–971 ( abstract )
  471. Seung Geol Lee, Ji Il Choi, Wonsang Koh, Seung Soon Jang,
    Adsorption of β-D-glucose and cellobiose on kaolinite surfaces: Density functional theory (DFT) approach,
    Applied Clay Science 71 (2013) 73–81 ( abstract )
  472. LiPing Wang, ShiBo Jiao, WeiFeng Zhang, YunQi Liu, Gui Yu,
    Synthesis, structure, optoelectronic properties of novel zinc Schiff-base complexes,
    Chinese Science Bulletin 58 (2013) 2733–2740 ( abstract )
  473. Juan Ren, Hong Zhang, YongJian Tang, WeiDong Wu, ChaoYang Wang,
    Grand canonical Monte Carlo simulation for hydrogen uptakes based on nanoporous NaBH4,
    Science China Physics, Mechanics and Astronomy 56 (2013) 1525–1532 ( abstract )
  474. MeiRong Xia et al.,
    A DFT study on PtMo resistance to SO2 poisoning,
    Science China Chemistry 56 (2013) 1004–1008 ( abstract )
  475. Ren Juan, Zhang Hong and Cheng Xin-Lu,
    First-Principles Study of Hydrogen Binding Property in Alkaline-Earth (Be, Mg, Ca) Metal-Doped Closo-Boranes,
    Chinese Physics Letters 30 (2013) 038801 ( abstract )
  476. Tang Chun-Mei, Zhu Wei-Hua, Zhang Ai-Mei, Zhang Kai-Xiao and Liu Ming-Yi,
    A Density Functional Study of the Gold Cages MAu16 (M = Si, Ge, and Sn),
    Chinese Physics Letters 30 (2013) 077102 ( abstract )
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    Electronic States of IC60BA and PC71BM,
    Chinese Physics Letters 30 (2013) 117103 ( abstract )
  478. R.A. Rehman et al.,
    Differences in the adsorption of FePc on coinage metal surfaces,
    Chinese Physics B 22 (2013) 063101 ( abstract )
  479. Pan Hong-Zhe et al.,
    First-principles study of hydrogen adsorption on titanium-decorated single-layer and bilayer graphenes,
    Chinese Physics B 22 (2013) 067101 ( abstract )
  480. Peng Wang, Ming-xia Yang, Sheng-li Zhang, Shi-ping Huang, and Hui-ping Tian,
    Density Functional Theory Study on Electronic and Magnetic Properties of Mn-Doped (MgO)n (n=2-10) Clusters,
    Chinese Journal of Chemical Physics 26 (2013) 35–42 ( abstract )
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    Sequential Observation of Alkali-halide Gas Phase Clusters in High Resolution TOF-MS and Prediction of Their Structures,
    Chinese Journal of Chemical Physics 26 (2013) 729-738 ( abstract )
  482. Yahui Liu, Jingyi Wu, Wei Zhao, Jinglong Chu, Tao Qi,
    Study on Lithium Insertion in Lepidocrocite and λ-MnO2 Type TiO2: A First-Principles Prediction,
    Chinese Journal of Chemistry 31 (2013) 1257–1262 ( abstract )
  483. Zeng Qing-Song et al.,
    Adsorption of Co2B2 and Ni2B2 Clusters on the TiO2 (110) Surface: a Density Functional Study,
    Chinese Journal of Structural Chemistry 32 (2013) 341–348 ( abstract )
  484. Ding Kai-Ning, Xia Xian-Zhu, Lu Xin, Li Jun-Qian,
    DFT Investigation of the Adsorption/dissociation Mechanisms of Methyl Nitrite on the Pd(111) Surface,
    Chinese Journal of Structural Chemistry 32 (2013) 936–948 ( abstract )
  485. Yi Li et al.,
    Density Functional Theory Study of the Adsorption of C2H2 on the Cu/Pt (111) Bimetallic Surfaces,
    Chinese Journal of Structural Chemistry 32 (2013) 1211–1221 ( abstract )
  486. Jia Tian-Tian, Sun Bao-Zhen, Lin Hua-Xiang, Li Yi, Chen Wen-Kai,
    Binding of Hydroxyl and Epoxy Groups on Graphene: Insights from Density Functional Calculations,
    Chinese Journal of Structural Chemistry 32 (2013) 1475–1484 ( abstract )
  487. Xue-qin Ma et al.,
    Removal of zirconium from hydrous titanium dioxide,
    International Journal of Minerals, Metallurgy, and Materials 20 (2013) 1–8 ( abstract )
  488. Pongthep Prajongtat, Songwut Suramitr, Matthew Paul Gleeson, Koichiro Mitsuke, Supa Hannongbua,
    Enhancement of the solubility, thermal stability, and electronic properties of carbon nanotubes functionalized with MEH-PPV: a combined experimental and computational study,
    Monatshefte fur Chemie 144 (2013) 925–935 ( abstract )
  489. Seung Mi Lee, Kyung Joong Kim, Hwanuk Kim,
    Journal of the Korean Physical Society 63 (2013) 2149-2152 ( abstract )
  490. Junhyuk Lim, Sunghyun Jang, Hwayong Kim, Hye Kyoung Cho, Moon Sam Shin,
    Solubility of triclocarban in pure alkanols at different temperatures,
    Korean Journal of Chemical Engineering 30 (2013) 181–186 ( abstract )
  491. Renqing Lu, Dong Liu, Shutao Wang, Yukun Lu,
    Theoretical Study on Interactions between N-Butylpyridinium Nitrate and Thiophenic Compounds,
    Bulletin of the Korean Chemical Society 34 (2013) 1814–1822 ( abstract )
  492. A. N. Morales-Duarte and J. H. Pacheco-Sanchez,
    A study of the attack to one water molecule by either aluminum or cadmium atoms,
    Revista Mexicana de Fisica 59 (2013) 20–25
  493. A Cruz-Torres, F D Castillo-Alvarado, J Ortiz-Lopez, J S Arellano,
    Hydrogen Storage on Calcium-Coated Toroidal Carbon Nanostructure C-120 modeled with Density Functional Theory,
    Revista Mexicana de Fisica 59 (2013) 126–134
  494. Renqing Lu, Dong Liu, Yukun Lu, Jin Lin,
    Electronic and topological properties of interactions between imidazolium-based ionic liquids and thiophenic compounds: a theoretical investigation,
    Journal of the Iranian Chemical Society 10 (2013) 733–744 ( abstract )
  495. N. G. Fazleev and A. H. Weiss,
    Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface,
    AIP proceedings 1525 (2013) 465–469 ( abstract )
  496. U. L.Fulco, E. L. Albuqurque, L. R. da Silva,
    Statin Inhibition of HMG-CoA Reductase by Quantum Biochemistry Computations,
    Proc. 29th Southern Biomedical Engineering Conference (2013) 159–160 ( abstract )
  497. Nian Tang, Hui Hu, Yongyan Zhou, Li Li, Baoshang Wang,
    The Mechanism of Catalytic Reaction with Lower Fluorides of Sulphur and Oxygen on the Surface of Electrode Materials,
    Proceedings of the 2013 International Conference on Material Science and Environmental Engineering (2013) 265–267
  498. Nian Tang, Hui Hu, Yongyan Zhou, Li Li, Baoshang Wang,
    Theoretical Investigation of the Decomposition Products of SF6 Adsorption on the α-Al2O3 (0001) Surface,
    Proceedings of the 2013 International Conference on Material Science and Environmental Engineering (2013) 268–271
  499. Istvan Halasz, Jian-Jie Liang,
    Molecular Modeling Aspects of Exploring Silica Properties,
    Applications of Molecular Modeling to Challenges in Clean Energy 1133 (2013) 113–134 ( abstract )
  500. Simon G. Podkolzin, George B. Fitzgerald, Bruce E. Koel,
    Combining Vibrational Spectroscopies with Quantum Chemical Calculations for Molecular-Level Understanding of Reaction Mechanisms on Catalytic Surfaces,
    Applications of Molecular Modeling to Challenges in Clean Energy 1133 (2013) 153–176 ( abstract )
  501. Rita Kakkar, Mamta Bhandari, Ritu Gaba,
    DFT study of some trivalent d- and f-block metal ion complexes of alloxan,
    Journal of Theoretical and Computational Chemistry 12 (2013) 1350052 ( abstract )
  502. Chunmei Tang et al.,
    Structural, electronic, magnetic, and optical properties of 3d transition metal endohedral M@Ge12H12(M=Sc-Ni) clusters,
    Journal of Theoretical and Computational Chemistry 12 (2013) 1350063 ( abstract )
  503. Ji-Hoon Kim et al.,
    Semiconducting copolymers comprising benzodithiophene and benzotriazole derivatives for organic photovoltaic cells,
    Synthetic Metals 179 (2013) 18–26 ( abstract )
  504. Dal Ho Huh, Gyeong Woo Kim, Gyeong Heon Kim, Chandramouli Kulshreshtha, Jang Hyuk Kwon,
    High hole mobility hole transport material for organic light-emitting devices,
    Synthetic Metals 180 (2013) 79–84 ( abstract )
  505. Tingting Zhang et al.,
    Poly(p-phenylenediamine) fluorescent nanosphere: A ultra-sensitive fluorescent probe for caffeine,
    Synthetic Metals 181 (2013) 86–91 ( abstract )
  506. Masahiro Mori et al.,
    Theoretical Calculations of Segregation Behavior of Zinc and Magnesium at Hydroxyapatite Surface in Contact with Water,
    Materials Transactions 54 (2013) 1262–1267 ( abstract )
  507. A. Aouniti, K.F. Khaled, B. Hammouti,
    Correlation Between Inhibition Efficiency and Chemical Structure of Some Amino Acids on the Corrosion of Armco Iron in Molar HCl,
    International Journal of Electrochemical Science 8 (2013) 5925–5943 ( article )
  508. K.F. Khaled, A.M. El-Sherik,
    Using Molecular Dynamics Simulations and Genetic Function Approximation to Model Corrosion Inhibition of Iron in Chloride Solutions,
    International Journal of Electrochemical Science 8 (2013) 10022–10043 ( article )
  509. Cheol Jun Song, Chun Keun Jang, Wang Yao, Jae Yun Jaung,
    Synthesis and spectral characterisation of dicyanopyrazine-related cyanoheterocycles,
    Journal of Chemical Research (2013) 257–322 ( abstract )
  510. Lakhinath Saikia, Dhrubajyoti Talukdar, Ramesh C. Deka, Ashim J. Thakur,
    KI-VO(acac)2-H2O2-AcOH, A New Iodinating System for Selective Iodination at C-5 Position of Activated Pyrimidinediones: A Combined Experimental and Density Functional Study,
    Journal of Heterocyclic Chemistry 50 (2013) 1031–1038 ( abstract )
  511. Zhe Liu et al.,
    Research of Beta-Endosulfan Based on THz Time-Domain Spectroscopy,
    Advanced Materials Research 718-720 (2013) 1060–1065 ( abstract )
  512. Yan Fei Chen, Yan Hong Cui, Dong Shun Deng, Ning Ai,
    Density Functional Theory Study on the Absorption of CO2 by the Ionic Liquid of 1-butyl-3-methylimidazolium Acetate,
    Advanced Materials Research 807-809 (2013) 543-548 ( article )
  513. Li Qun Chen, Zheng Chen Qiu,
    The Site Preference of Alloying Element Zr in NiAl Dislocation Core and its Effects on Bond Characters,
    Defect and Diffusion Forum 344 (2013) 19–26 ( abstract )
  514. Michael Mananghaya,
    Adsorption energies of mercury containing species on the surface of calcium oxide (0 0 1) predicted by density functional theory,
    International Journal of Scientific & Engineering Research 4 (2013) 1700–1703 ( article )
  515. Afza Shafie et al.,
    The Band Structures of Single-Walled Carbon Nanotubes and ZnO Nanoparticles Used for Oil Recovery in Water Flooding System,
    Journal of Nano Research 26 (2013) 101-110 ( abstract )
  516. Lixia Ling, Peide Han, Baojun Wang, Riguang Zhang,
    Theoretical prediction of simultaneous removal efficiency of ZnO for H2S and Hg0 in coal gas,
    Chemical Engineering Journal 231 (2013) 388–396 ( abstract )
  517. Rajkhowa S, Hussain I, Hazarika KK, Sarmah P, Deka RC,
    Quantitative structure-activity relationships of the antimalarial agent artemisinin and some of its derivatives - a DFT approach,
    Combinatorial Chemistry & High Throughput Screening 16 (2013) 590–602 ( abstract )
  518. Stanislav R. Stoyanov et al.,
    Density functional theory investigation of the effect of axial coordination and annelation on the absorption spectroscopy of nickel(II) and vanadyl porphyrins relevant to bitumen and crude oils,
    Canadian Journal of Chemistry 91 (2013) 872–878 ( abstract )
  519. Cai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju,
    Density functional theory studies on adsorption and decomposition mechanism of FOX-7 on Al13 clusters,
    Canadian Journal of Chemistry 91 (2013) 1207-1212 ( abstract )
  520. Yanbian Fang et al.,
    Magnetic and electronic structural properties of the GdGa7N8 cluster,
    In Proc. SPIE 9068, Eighth International Conference on Thin Film Physics and Applications, eds. J. Chu and C. Wang (2013) 90680E ( abstract )
  521. J G Yao, W J Zhao, J B Sun,
    Density functional theory study of MnYN (N = 2-13) clusters,
    Indian Journal of Physics 87 (2013) 1061–1068 ( abstract )
  522. Roxana Maria Onofrei (Aioanei), Irina Carlescu, Luiza Epure and Dan Scutaru,
    Synthesis and Liquid Crystalline Properties of some Esters of 4-Ferrocenyl-4'-hydroxyazobenzene,
    Acta Chimica Slovenia 60 (2013) 604–616 ( article )
  523. Lei Xia et al.,
    Research of Molecular Activity and Lubricating Performances Relationships in Aluminum Rolling Oil,
    China Petroleum Processing and Petrochemical Technology 15 (2013) 13-18 ( article )
  524. Wang Chunlu, Zhou Han, Dai Zhenyu, Zhao Xiaoguang, Zhao Yi,
    Quantum Chemistry of PAHs Thermal Cracking with Different Hydrogenation Degree,
    China Petroleum Processing and Petrochemical Technology 15 (2013) 63-66 ( article )
  525. Luo Hui, Fan Weiyu, Li Yang, Zhao Pinhui, Nan Guozhi,
    Effects of Fatty Acids on Low-Sulfur Diesel Lubricity: Experimental Investigation, DFT Calculation and MD Simulation,
    China Petroleum Processing and Petrochemical Technology 15 (2013) 74-81 ( article )
  526. Lihua Jiang, Lihua Kang, Bin Dai, and Jinli Zhang,
    Adsorption of Acetylene on CuCl(111) Surfaces Using Density Functional Theory,
    Asian Journal of Chemistry 25 (2013) 8859-8862 ( article )
  527. Bin Huang, Dingzhong Yuan and Bibo Chen,
    DFT Study of Xenon Complexes Adsorption on Graphene and Metal Embedded Graphene,
    Asian Journal of Chemistry 25 (2013) 9537-9542 ( abstract )
  528. Xiaojuan Wang, Beilei Wu and Chun'an Ma,
    Static Adsorption of Sr2+ with Low Concentration by Granulated Ca-Alginate,
    Asian Journal of Chemistry 25 (2013) 10131-10136 ( article )
  529. Yan Jiao, Marlies Hankel, Aijun Du and Sean C. Smith,
    Porous Graphene and Nanomeshes,
    In Graphene Chemistry: Theoretical Perspectives (2013) 129-151 ( article )
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    Experimental and numerical analyses on terahertz spectra of oxidized cross-linked polyethylene,
    2013 IEEE International Conference on Solid Dielectrics (ICSD) (2013) 501-504 ( article )
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    Studies of New Antiferroelectric Liquid Crystal Based on Quantum-Chemical Model,
    Acta Physica Polonica A 124 (2013) 949-953 ( abstract )

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