Materials Studio

Solve key materials and chemical research problems with
an integrated, multi-scale modeling environment that delivers
a complete range of simulation methods.

Share

DMol3 Scientific References - 2011

  1. Kai-Tak Lam, Yunhao Lu, Yuan Ping Feng, and Gengchiau Liang,
    Stability and electronic structure of two dimensional Cx(BN)y compound,
    Applied Physics Letters 98 (2011) 022101 ( abstract )
  2. Jun Guo, Zhiguo Liu, Suqin Liu, Xuehui Zhao, and Kelong Huang,
    High-capacity hydrogen storage medium: Ti doped fullerene,
    Applied Physics Letters 98 (2011) 023107 ( abstract )
  3. L. M. Bezerril et al.,
    Charge transport in fibrous/not fibrous a3-helical and (5Q,7Q)a3 variant peptides,
    Applied Physics Letters 98 (2011) 053702 ( abstract )
  4. J. Zhou, Q. Wang, Q. Sun and P. Jena,
    Stability and electronic structure of bilayer graphone,
    Applied Physics Letters 98 (2011) 063108 ( abstract )
  5. X. Y. Cui et al.,
    Quantification of graphene based core/shell quantum dots from first principles,
    Applied Physics Letters 99 (2011) 183102 ( abstract )
  6. A. A. Pauli et al.,
    Evolution of the Interfacial Structure of LaAlO3 on SrTiO3,
    Physical Review Letters 106 (2011) 036101 ( abstract )
  7. W. K. Yeoh et al.,
    Direct Observation of Local Potassium Variation and Its Correlation to Electronic Inhomogeneity in (Ba1-xKx)Fe2As2 Pnictide,
    Physical Review Letters 106 (2011) 247002 ( abstract )
  8. Jian-Ning Ding et al.,
    Studies on structures, electronic and magnetic properties of TM-doped InnSbn (n = 7-12,14,16) clusters (TM = Mn, Fe, and Co),
    Journal of Applied Physics 109 (2011) 014322 ( abstract )
  9. Takashi Tokumasu and Daigo Ito,
    The dynamic effects on dissociation probability of H2-Pt(111) system by embedded atom method,
    Journal of Applied Physics 109 (2011) 063509 ( abstract )
  10. Nguyen Anh Tuan, Nguyen Huy Sinh, and Dam Hieu Chi,
    Tailoring magnetic properties in Mn4 molecules: A way to develop single-molecule magnets,
    Journal of Applied Physics 109 (2011) 07B105 ( abstract )
  11. R. Q. Zhang, N. Gao, J. S. Lian, and Q Jiang,
    Tunable optical and electronic properties of Si nanowires by electric bias,
    Journal of Applied Physics 109 (2011) 083106 ( abstract )
  12. C. C. Shieh, X. Y. Cui, B. Delley, and C. Stampfl,
    Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations,
    Journal of Applied Physics 109 (2011) 083271 ( abstract )
  13. Y. F. Zhu, D. Liu, Z. Wen, and Q. Jiang,
    Self-formation of nanocomposite Cu/Al2O3 thin films on CuAl dilute alloys by annealing in inert atmospheres,
    Journal of Applied Physics 110 (2011) 023525 ( abstract )
  14. S. Li and G. W. Yang,
    Surface effect on the bandgap of BN one-dimensional nanostructures,
    Journal of Applied Physics 110 (2011) 034317 ( abstract )
  15. M. X. Xiao, M. Zhao, and Q. Jiang,
    Intrinsic and external strains modulated electronic properties of GaN/InN core/shell nanowires,
    Journal of Applied Physics 110 (2011) 054308 ( abstract )
  16. Mohd Ambri Mohamed, Pham Tien Lam, K. W. Bae, and N. Otsuka,
    Cooperative transition of electronic states of antisite As defects in Be-doped low-temperature-grown GaAs layers,
    Journal of Applied Physics 110 (2011) 123716 ( abstract )
  17. Anh Pham, M. H. N. Assadi, Y. B. Zhang, A. B. Yu, and S. Li,
    Weak d0 magnetism in C and N doped ZnO,
    Journal of Applied Physics 110 (2011) 123917 ( abstract )
  18. A. Safavi-Naini, P. Rabl, P. F. Weck, and H. R. Sadeghpour,
    Microscopic model of electric-field-noise heating in ion traps,
    Physical Review A 84 (2011) 023412 ( abstract )
  19. A. Bhattacharya, S. Bhattacharya, C. Majumder, and G. P. Das,
    Third conformer of graphane: A first-principles density functional theory study,
    Physical Review B 83 (2011) 033404 ( abstract )
  20. N. O. Golosova et al.,
    Evolution of the phonon density of states of LaCoO3 over the spin state transition,
    Physical Review B 83 (2011) 214305 ( abstract )
  21. O. Warschkow, K. Chuasiripattana, M. J. Lyle, B. Delley, and C. Stampfl,
    Cu/ZnO(0001) under oxidating and reducing conditions: A first-principles survey of surface structures,
    Physical Review B 84 (2011) 125311 ( abstract )
  22. X. Y. Cui et al.,
    Magic numbers of nanoholes in graphene: Tunable magnetism and semiconductivity,
    Physical Review B 84 (2011) 125410 ( abstract )
  23. M. Kan, J. Zhou, Q. Wang, Q. Sun, and P. Jena,
    Tuning the band gap and magnetic properties of BN sheets impregnated with graphene flakes,
    Physical Review B 84 (2011) 205412 ( abstract )
  24. Gloria A. E. Oxford and Anne M. Chaka,
    Density functional theory study of the γ-MnOOH (010) surface: Response to oxygen and water partial pressures and temperature,
    Physical Review B 84 (2011) 205453 ( abstract )
  25. M J Lagos et al.,
    Temperature effects on the occurrence of long interatomic distances in atomic chains formed from stretched gold nanowires,
    Nanotechnology 22 (2011) 095705 ( abstract )
  26. Paola Castrucci et al.,
    Light harvesting with multiwall carbon nanotube/silicon heterojunctions,
    Nanotechnology 22 (2011) 115701 ( abstract )
  27. Yongqing Cai, Miao Zhou, Minggang Zeng, Chun Zhang and Yuan Ping Feng,
    Adsorbate and defect effects on electronic and transport properties of gold nanotubes,
    Nanotechnology 22 (2011) 215702 ( abstract )
  28. Guo-Liang Chai, Chen-Sheng Lin and Wen-Dan Cheng,
    First-principles study of ZnO cluster-decorated carbon nanotubes,
    Nanotechnology 22 (2011) 445705 ( abstract )
  29. Yong Pei, Nan Shao, Hui Li, De-en Jiang, and Xiao Cheng Zeng,
    Hollow Polyhedral Structures in Small Gold-Sulfide Clusters,
    ACS Nano 5 (2011) 1441–1449 ( abstract )
  30. Brahim Akdim and Ruth Pachter,
    Switching Behavior of Carbon Chains Bridging Graphene Nanoribbons: Effects of Uniaxial Strain,
    ACS Nano 5 (2011) 1769–1774 ( abstract )
  31. Miao Yu et al.,
    Homochiral Xanthine Quintet Networks Self-Assembled on Au(111) Surfaces,
    ACS Nano 5 (2011) 6651–6660 ( abstract )
  32. Yi Gao, Nan Shao, Yong Pei, Zhongfang Chen, and Xiao Cheng Zeng,
    Catalytic Activities of Subnanometer Gold Clusters (Au16-Au18, Au20, and Au27-Au35) for CO Oxidation,
    ACS Nano 5 (2011) 7818–7829 ( abstract )
  33. Ilko Bald et al.,
    Control of Self-Assembled 2D Nanostructures by Methylation of Guanine,
    Small 7 (2011) 939–949 ( abstract )
  34. Lin Lai and Jing Lu ,
    Half metallicity in BC2N nanoribbons: stability, electronic structures, and magnetism,
    Nanoscale 3 (2011) 2583–2588 ( abstract )
  35. Yanghui Sun et al.,
    In situ growth, structure characterization, and enhanced photocatalysis of high-quality, single-crystalline ZnTe/ZnO branched nanoheterostructures,
    Nanoscale 3 (2011) 4418–4426 ( abstract )
  36. Yihan Ma et al.,
    Size effect of endohedral cluster on fullerene cage: Preparation and structural studies of Y3N@C78-C2,
    Nanoscale 3 (2011) 4955–4957 ( abstract )
  37. Chun-Ran Chang, Yang-Gang Wang and Jun Li,
    Theoretical investigations of the catalytic role of water in propene epoxidation on gold nanoclusters: A hydroperoxyl-mediated pathway,
    Nano Research 4 (2011) 131–142 ( abstract )
  38. Menghao Wu, Xiaojun Wu, Yong Pei and Xiao Cheng Zeng,
    Inorganic nanoribbons with unpassivated zigzag edges: Half metallicity and edge reconstruction,
    Nano Research 4 (2011) 233–239 ( abstract )
  39. D. Liu, Z. Wen, Q. Jiang,
    Surface Energy and Site Dependent Cohesive Energy of Ag Clusters,
    Current Nanoscience 7 (2011) 463–470 ( abstract )
  40. E. Chigo Anota, H. Hernandez Cocoletzi, A. Bautista Hernandez, J. F. Sanchez Ramirez,
    The Electronic Properties of SiC Graphene-Like: Doped and No-Doped Case,
    Journal of Computational and Theoretical Nanoscience 8 (2011) 637–641 ( abstract )
  41. Yuliang Mao, Jianmei Yuan, Jianxin Zhong,
    Comparison Study on the Electronic Structure of Smallest (2, 2) Carbon Nanotube by Ultra-Soft Pseudo-Potential and All-Electron Methods,
    Journal of Computational and Theoretical Nanoscience 8 (2011) 1920–1924 ( Mohammad H N Assadi, Yuebin Zhang, Rong-Kun Zheng, Simon P Ringer and Sean Li,
    Structural and electronic properties of Eu- and Pd-doped ZnO,
    Nanoscale Research Letters 6 (2011) 357 (
    abstract )
  42. Shan Sheng Yu, Wei Tao Zheng, and Qing Jiang,
    Physical Insight Into Substitutional N-Doped Graphene Nanoribbons With Armchair Edges,
    IEEE Transactions on Nanotechnology 10 (2011) 926–930 ( abstract )
  43. Brahim Akdim and Ruth Pachter,
    Bandgap Tuning of a (6,6) Boron Nitride Nanotube by Analyte Physisorption and Application of a Transverse Electric Field: A DFT Study,
    IEEE Transactions on Nanotechnology 10 (2011) 1089–1092 ( abstract )
  44. Nguyen Anh Tuan, Ngo Thanh Tam, Nguyen Huy Sinh, and Dam Hieu Chi,
    Ligand-Driven Exchange Coupling in Mn4 Single-Molecule Magnets,
    IEEE Transactions on Magnetics 47 (2011) 2429–2432 ( abstract )
  45. Hsin-Yi Tiffany Chen, Devis Di Tommaso, Graeme Hogarth and C. Richard A. Catlow,
    trans-FeII(H)2(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study,
    Dalton Transactions 40 (2011) 402–412 ( abstract )
  46. Claire E. White et al.,
    Density functional modelling of silicate and aluminosilicate dimerisation solution chemistry,
    Dalton Transactions 40 (2011) 1348–1355 ( abstract )
  47. Huazhou Wu et al.,
    A cyclometalated iridium(III) complex with enhanced phosphorescence emission in the solid state (EPESS): synthesis, characterization and its application in bioimaging,
    Dalton Transactions 40 (2011) 1969–1976 ( abstract )
  48. Hui Feng, Zhaosheng Qian, Chen Wang, Congcong Chen and Jianrong Chen,
    Tuning the energy barrier of water exchange reactions on Al(III) by interaction with the single-walled carbon nanotubes,
    Dalton Transactions 40 (2011) 4183–4189 ( abstract )
  49. Ian Dance,
    How does vanadium nitrogenase reduce CO to hydrocarbons?
    Dalton Transactions 40 (2011) 5516–5527 ( abstract )
  50. Philippe F. Weck, Cynthia-May S. Gong, Eunja Kim, Pierre Thuery and Kenneth R. Czerwinski,
    One-dimensional uranium-organic coordination polymers: crystal and electronic structures of uranyl-diacetohydroxamate,
    Dalton Transactions 40 (2011) 6007–6011 ( abstract )
  51. Ian Dance,
    Calculated vibrational frequencies for FeMo-co, the active site of nitrogenase, bearing hydrogen atoms and carbon monoxide,
    Dalton Transactions 40 (2011) 6480–6489 ( abstract )
  52. Yafei Li, Fengy Li, Zhen Zhou and Zhongfang Chen,
    SiC2 Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens,
    Journal of the American Chemical Society 133 (2011) 900–908 ( abstract )
  53. Satoru Sato et al.,
    Semi-metallic Single-Component Crystal of Soluble La@C82 Derivative with High Electron Mobility,
    Journal of the American Chemical Society 133 (2011) 2766–2761 ( abstract )
  54. Jakub S. Jirkovsky, Michael Busch, Elisabet Ahlberg, Itai Panas, and Petr Krtil,
    Switching on the Electrocatalytic Ethene Epoxidation on Nanocrystalline RuO2,
    Journal of the American Chemical Society 133 (2011) 5882–5892 ( abstract )
  55. Mei Chia et al.,
    Selective Hydrogenolysis of Polyols and Cyclic Ethers over Bifunctional Surface Sites on Rhodium-Rhenium Catalysts,
    Journal of the American Chemical Society 133 (2011) 12675–12689 ( abstract )
  56. Jakub S. Jirkovsky et al.,
    Single Atom Hot-Spots at Au-Pd Nanoalloys for Electrocatalytic H2O2 Production,
    Journal of the American Chemical Society 133 (2011) 19432–19441 ( abstract )
  57. Bo Han et al.,
    Understanding CO2 Capture Mechanisms in Aqueous Monoethanolamine via First Principles Simulations,
    J. Phys. Chem. Lett. 2 (2011) 522–526 ( abstract )
  58. Q. Zhu, Y.H. Lu, and J.Z. Jiang,
    Stability and Properties of Two-Dimensional Graphene Hydroxide,
    J. Phys. Chem. Lett. 2 (2011) 1310–1314 ( abstract )
  59. Dianyong Tang and Changwei Hu,
    DFT Insight into CO Oxidation Catalyzed by Gold Nanoclusters: Charge Effect and Multi-State Reactivity,
    J. Phys. Chem. Lett. 2 (2011) 2972–2977 ( abstract )
  60. Riichi Kuwahara, Yohei Kudo, Tsuguo Morisato, and Kaoru Ohno,
    Encapsulation of Carbon Chain Molecules in Single-Walled Carbon Nanotubes,
    J. Phys. Chem. A 115 (2011) 5147–5156 ( abstract )
  61. Adrian Varano, David J. Henry, and Irene Yarovsky,
    Role of Hydrogen in Dimerizaton of Aluminum Clusters: A Theoretical Study,
    J. Phys. Chem. A 115 (2011) 7734–7743 ( abstract )
  62. Bo Gao, Jing-xiang Zhao, Qing-hai Cai, Xiao-guang Wang, and Xuan-zhang Wang,
    Doping of Calcium in C60 Fullerene for Enhancing CO2 Capture and N2O Transformation: A Theoretical Study,
    J. Phys. Chem. A 115 (2011) 9969–9976 ( abstract )
  63. Jinli Du, Mingli Yang, and Jinlan Wang,
    Comparative Study of the Interaction of O2 and C2H4 with Small Vanadium Clusters from Density Functional Theory,
    J. Phys. Chem. A 115 (2011) 10259–10265 ( abstract )
  64. Bisheng Tan et al.,
    On the Shock Sensitivity of Explosive Compounds with Small-Scale Gap Test,
    J. Phys. Chem. A 115 (2011) 10610–10616 ( abstract )
  65. Yosslen Aray et al.,
    Exploring the Structure-Solubility Relationship of Asphaltene Models in Toluene, Heptane, and Amphiphiles Using a Molecular Dynamic Atomistic Methodology,
    J. Phys. Chem. A 115 (2011) 11495–11507 ( abstract )
  66. Chaoyang Zhang, Yuzhen Li, Ying Xiong, Xiaolin Wang, and Mingfei Zhou,
    Acid and Alkali Effects on the Decomposition of HMX Molecule: A Computational Study,
    J. Phys. Chem. A 115 (2011) 11971–11978 ( abstract )
  67. Amirhossein Ahmadi et al.,
    Force Field Parametrization and Molecular Dynamics Simulation of Flexible POSS-Linked (NHC; Phosphine) Ru Catalytic Complexes,
    J. Phys. Chem. A 115 (2011) 12017–12024 ( abstract )
  68. Yuriy A. Abramov,
    QTAIM Application in Drug Development: Prediction of Relative Stability of Drug Polymorphs from Experimental Crystal Structures,
    J. Phys. Chem. A 115 (2011) 12809–12817 ( abstract )
  69. Vito Di Noto, Keti Vezzy, Guinevere A. Giffin, Fosca Conti, and Alberto Bertucco,
    Effect of High Pressure CO2 on the Structure of PMMA: A FT-IR Study,
    J. Phys. Chem. B 115 (2011) 13519–13525 ( abstract )
  70. Jianhui Yuan and K. M. Liew,
    Formation and Compressing Behavior of Coaxial Silicon Nanowires inside a Boron Nitride Nanotube,
    J. Phys. Chem. C 115 (2011) 431–435 ( abstract )
  71. Katrin Zorn et al.,
    CO Oxidation on Technological Pd-Al2O3 Catalysts: Oxidation State and Activity,
    J. Phys. Chem. C 115 (2011) 1103–1111 ( abstract )
  72. Teodora Todorova, Daniel Peitz, Oliver Krocher, Alexander Wokaun, and Bernard Delley,
    Guanidinium Formate Decomposition on the (101) TiO2-Anatase Surface: Combined Minimum Energy Reaction Pathway Calculations and Temperature-Programmed Decomposition Experiments,
    J. Phys. Chem. C 115 (2011) 1195–1203 ( abstract )
  73. David J. Henry et al.,
    Reactivity and Regioselectivity of Aluminum Nanoclusters: Insights from Regional Density Functional Theory,
    J. Phys. Chem. C 115 (2011) 1714–1723 ( abstract )
  74. Guoliang Chai et al.,
    Density Functional Theory Simulations of Structures and Properties for Ag-Doped ZnO Nanotubes,
    J. Phys. Chem. C 115 (2011) 2907–2913 ( abstract )
  75. Takayoshi Ishimoto, Teppei Ogura, Minoru Umeda, and Michihisa Koyama,
    Theoretical Study on Dissolution and Reprecipitation Mechanism of Pt Complex in Pt Electrocatalyst,
    J. Phys. Chem. C 115 (2011) 3136–3142 ( abstract )
  76. Wenming Sun and Yuxiang Bu,
    On the Binding Strength Sequence for Nucleic Acid Bases and C60 with Density Functional and Dispersion-Corrected Density Functional Theories: Whether C60 Could Protect Nucleic Acid Bases from Radiation-Induced Damage,
    J. Phys. Chem. C 115 (2011) 3220–3228 ( abstract )
  77. Haili Gao, Lu Wang, Jijun Zhao, Feng Ding, and Jianping Lu,
    Band Gap Tuning of Hydrogenated Graphene: H Coverage and Configuration Dependence,
    J. Phys. Chem. C 115 (2011) 3236–3242 ( abstract )
  78. Cheng He, Wenxue Zhang, and Juanli Deng,
    Electric Field and Size Effects on Atomic Structures and Conduction Properties of Ultrathin Cu Nanowires,
    J. Phys. Chem. C 115 (2011) 3327–3331 ( abstract )
  79. R. Q. Zhang, X. M. Liu, Z. Wen and Q. Jiang,
    Prediction of Silicon Nanowires as Photocatalysts for Water Splitting: Band Structures Calculated Using Density Functional Theory,
    J. Phys. Chem. C 115 (2011) 3425–3428 ( abstract )
  80. Xiao Wang and K. M. Liew,
    Hydrogen Storage in Silicon Carbide Nanotubes by Lithium Doping,
    J. Phys. Chem. C 115 (2011) 3491–3496 ( abstract )
  81. Yanlu Li, Xian Zhao, and Weiliu Fan,
    Structural, Electronic, and Optical Properties of Ag-Doped ZnO Nanowires: First Principles Study,
    J. Phys. Chem. C 115 (2011) 3552–3557 ( abstract )
  82. E. H. Song, Z. Wen, and Q. Jiang,
    CO Catalytic Oxidation on Copper-Embedded Graphene,
    J. Phys. Chem. C 115 (2011) 3678–3683 ( abstract )
  83. Sara E. Mason, Thomas P. Trainor, and Anne M. Chaka,
    Hybridization-reactivity relationship in Pb(II) adsorption on α-Al2O3-water interfaces: A DFT Study,
    J. Phys. Chem. C 115 (2011) 4008–4021 ( abstract )
  84. Xiaojun Wu, Rulong Zhou, Jinlong Yang, and Xiao Cheng Zeng,
    Density-Functional Theory Studies of Step-Kinked Carbon Nanotubes,
    J. Phys. Chem. C 115 (2011) 4235–4239 ( abstract )
  85. Teeranan Nongnual and Jumras Limtrakul,
    Healing of a Vacancy Defect in a Single-Walled Carbon Nanotube by Carbon Monoxide Disproportionation,
    J. Phys. Chem. C 115 (2011) 4649–4655 ( abstract )
  86. K. Wong, Q. H. Zeng, and A. B. Yu,
    Electronic Structure of Metal (M = Au, Pt, Pd, or Ru) Bilayer Modified α-Fe2O3(0001) Surfaces,
    J. Phys. Chem. C 115 (2011) 4656–4663 ( abstract )
  87. Ming Ge, Yafei Li, Lu Liu, Zhen Zhou, and Wei Chen,
    Bi2O3-Bi2WO6 Composite Microspheres: Hydrothermal Synthesis and Photocatalytic Performances,
    J. Phys. Chem. C 115 (2011) 5220–5225 ( abstract )
  88. Lihui Sun, Jifan Hu, Hongwei Qin, Ming Zhao, and Kai Fan,
    Influences of Ca Doping and Oxygen Vacancy upon Adsorption of CO on the LaFeO3 (010) Surface: A First-Principles Study,
    J. Phys. Chem. C 115 (2011) 5593–5598 ( abstract )
  89. Bao-Zhen Sun, Wen-Kai Chen, and Yi-Jun Xu,
    Computational Investigation of Coverage-Dependent Behavior on Functionalization of the Semiconductor X (100)-2 ×1 Surface (X = C, Si, and Ge) by Cycloaddition of Transition Metal Oxides,
    J. Phys. Chem. C 115 (2011) 5800–5808 ( abstract )
  90. Yongliang Yong, Bin Song, and Pimo He,
    Growth Pattern and Electronic Properties of Cluster-Assembled Material Based on Zn12O12: A Density-Functional Study,
    J. Phys. Chem. C 115 (2011) 6455–6461 ( abstract )
  91. Dongpeng Yan et al.,
    Near-Infrared Absorption and Polarized Luminescent Ultrathin Films Based on Sulfonated Cyanines and Layered Double Hydroxide,
    J. Phys. Chem. C 115 (2011) 7939–7946 ( abstract )
  92. Hongyu Zhang et al.,
    High Mobility and High Storage Capacity of Lithium in sp-sp2 Hybridized Carbon Network: The Case of Graphyne,
    J. Phys. Chem. C 115 (2011) 8845–8850 ( abstract )
  93. Hong-Yu Wu, Xiaofeng Fan, Jer-Lai Kuo, and Wei-Qiao Deng,
    DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution,
    J. Phys. Chem. C 115 (2011) 9241–9249 ( abstract )
  94. Kechao Tang et al.,
    Electric-Field-Induced Energy Gap in Few-Layer Graphene,
    J. Phys. Chem. C 115 (2011) 9458–9464 ( abstract )
  95. Shengli Zhang et al.,
    Field-Emission Mechanism of Island-Shaped Graphene-BN Nanocomposite,
    J. Phys. Chem. C 115 (2011) 9471–9476 ( abstract )
  96. Kusum K. Bania and Ramesh C. Deka,
    Influence of Zeolite Framework on the Structure, Properties, and Reactivity of Cobalt Phenanthroline Complex: A Combined Experimental and Computational Study,
    J. Phys. Chem. C 115 (2011) 9601–9607 ( abstract )
  97. Xiao Wang and K. M. Liew,
    Silicon Carbide Nanotubes Serving as a Highly Sensitive Gas Chemical Sensor for Formaldehyde,
    J. Phys. Chem. C 115 (2011) 10388–10393 ( abstract )
  98. Ning Lu, Di Yin, Zhenyu Li, and Jinlong Yang,
    Structure of Graphene Oxide: Thermodynamics versus Kinetics,
    J. Phys. Chem. C 115 (2011) 11991–11995 ( abstract )
  99. Chenghua Sun, Aijun Du, Xiangdong Yao, and Sean C. Smith,
    Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study,
    J. Phys. Chem. C 115 (2011) 12580–12585 ( abstract )
  100. Baoshan Wang et al.,
    Density Functional/All-Electron Basis Set Slab Model Calculations of the Adsorption/Dissociation Mechanisms of Water on α-Al2O3(0001) Surface,
    J. Phys. Chem. C 115 (2011) 13399–13411 ( abstract )
  101. Ibrahim A. Suleiman et al.,
    Chlorination of the Cu(110) Surface and Copper Nanoparticles: A Density Functional Theory Study,
    J. Phys. Chem. C 115 (2011) 13412–13419 ( abstract )
  102. Kenneth Wong, Qinghua Zeng, and Aibing Yu,
    Atomic and Electronic Structures of M (=Ni, Fe, NiFe, or FeNi) Adlayer-Modified α-Al2O3(0001) Catalyst Interface,
    J. Phys. Chem. C 115 (2011) 12796–13803 ( abstract )
  103. Tingting Zhang, Liyan Zhu, Zhi Tian, and Jinlan Wang,
    Structural, Electronic, and Magnetic Properties of Neutral and Charged Transition Metal-Bis(dicarbollide) Sandwich Clusters,
    J. Phys. Chem. C 115 (2011) 14542–14547 ( abstract )
  104. Guo-min Zhu et al.,
    CO Oxidation by Lattice Oxygen on V2O5 Nanotubes,
    J. Phys. Chem. C 115 (2011) 14806–14811 ( abstract )
  105. Shun Yu et al.,
    Crystallization-Induced Charge-Transfer Change in TiOPc Thin Films Revealed by Resonant Photoemission Spectroscopy,
    J. Phys. Chem. C 115 (2011) 14969–14977 ( abstract )
  106. Aniruddh Mukherji, Chenghua Sun, Sean C Smith, Gao Qing Lu, and Lianzhou Wang,
    Photocatalytic Hydrogen Production from Water Using N-Doped Ba5Ta4O15 under Solar Irradiation,
    J. Phys. Chem. C 115 (2011) 15674–15678 ( abstract )
  107. Andreas Sternig et al.,
    Phase Separation at the Nanoscale: Structural Properties of BaO Segregates on MgO-Based Nanoparticles,
    J. Phys. Chem. C 115 (2011) 15853–15861 ( abstract )
  108. Alexey V. Ignatchenko,
    Density Functional Theory Study of Carboxylic Acids Adsorption and Enolization on Monoclinic Zirconia Surfaces,
    J. Phys. Chem. C 115 (2011) 16012–16018 ( abstract )
  109. Zheng Shi et al.,
    Theoretical Study of Possible Active Site Structures in Cobalt- Polypyrrole Catalysts for Oxygen Reduction Reaction,
    J. Phys. Chem. C 115 (2011) 16672–16680 ( abstract )
  110. Johan Karlsson and Karin Larsson,
    Adsorption of Growth Species on the c-BN(100) Surface,
    J. Phys. Chem. C 115 (2011) 16977–16983 ( abstract )
  111. Gloria A. E. Oxford, Anne M. Chaka,
    First-Principles Calculations of Clean, Oxidized, and Reduced β-MnO2 Surfaces,
    J. Phys. Chem. C 115 (2011) 16992–17008 ( abstract )
  112. Wenhua Zhang, Ping Wu, Zhenyu Li, and Jinlong Yang,
    First-Principles Thermodynamics of Graphene Growth on Cu Surfaces,
    J. Phys. Chem. C 115 (2011) 17782–17787 ( abstract )
  113. Ya-nan Guo et al.,
    DFT Study of the Adsorption of Aspartic Acid on Pure, N-Doped, and Ca-Doped Rutile (110) Surfaces,
    J. Phys. Chem. C 115 (2011) 18572–18581 ( abstract )
  114. M. Harb, P. Sautet, and P. Raybaud,
    Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations,
    J. Phys. Chem. C 115 (2011) 19394–19404 ( abstract )
  115. Riguang Zhang, Baojun Wang, Hongyan Liu, and Lixia Ling,
    Effect of Surface Hydroxyls on CO2 Hydrogenation Over Cu/γ-Al2O3 Catalyst: A Theoretical Study,
    J. Phys. Chem. C 115 (2011) 19811–19818 ( abstract )
  116. Xian-Kai Chen, Jing-Fu Guo, Lu-Yi Zou, Ai-Min Ren, and Jian-Xun Fan,
    A Promising Approach to Obtain Excellent n-Type Organic Field-Effect Transistors: Introducing Pyrazine Ring,
    J. Phys. Chem. C 115 (2011) 21416–21428 ( abstract )
  117. Witold Piskorz et al.,
    Computational and Experimental Investigations into N2O Decomposition over MgO Nanocrystals from Thorough Molecular Mechanism to ab initio Microkinetics,
    J. Phys. Chem. C 115 (2011) 22451–22460 ( abstract )
  118. Gian Giacomo Asara et al.,
    Theoretical Study of the Interaction of CO on TiC(001) and Au Nanoparticles Supported on TiC(001): Probing the Nature of the Au/TiC Interface,
    J. Phys. Chem. C 115 (2011) 22495–22504 ( abstract )
  119. Johan Karlsson and Karin Larsson,
    Halogen-Induced Reconstruction of the c-BN(100) Surface,
    J. Phys. Chem. C 115 (2011) 22910–22916 ( abstract )
  120. Christian Solis-Calero, Joaquin Ortega-Castro, and Francisco Munoz,
    DFT Study on Amino-Phospholipids Surface-Mediated Decomposition of Hydrogen Peroxide,
    J. Phys. Chem. C 115 (2011) 22945–22953 ( abstract )
  121. Frank Scholz et al.,
    Permethylated 12-Vertex p-Carborane Self-Assembled Monolayers,
    J. Phys. Chem. C 115 (2011) 22998–23007 ( abstract )
  122. Jingyi Wu et al.,
    Synthesis, Isolation, Characterization, and Theoretical Studies of Sc3NC@C78-C2,
    J. Phys. Chem. C 115 (2011) 23755–23759 ( abstract )
  123. Farouq Ahmed et al.,
    CO Oxidation and NO Reduction on a MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study,
    J. Phys. Chem. C 115 (2011) 24123–24132 ( abstract )
  124. Jianming Jia, Shin-Pon Ju, Daning Shi, and Kuan-Fu Lin,
    Electromechanical Response of a SiC Nanotube under Local Torsional Deformation,
    J. Phys. Chem. C 115 (2011) 24347–24352 ( abstract )
  125. Andre Hadad et al.,
    Two-Level Adsorption of Ibuprofen on C60 Fullerene for Transdermal Delivery: Classical Molecular Dynamics and Density Functional Theory Computations,
    J. Phys. Chem. C 115 (2011) 24501–24551 ( abstract )
  126. Da Hye Kim, Kihyun Shin, and Hyuck Mo Lee,
    CO Oxidation on Positively and Negatively Charged Ag13 Nanoparticles,
    J. Phys. Chem. C 115 (2011) 24771–24777 ( abstract )
  127. Istvan Halasz, Agnieszka Kierys, Jacek Goworek, Haiming Liu, and Robert E. Patterson,
    29Si NMR and Raman Glimpses into the Molecular Structures of Acid and Base Set Silica Gels Obtained from TEOS and Na-Silicate,
    J. Phys. Chem. C 115 (2011) 24788–24799 ( abstract )
  128. Jeongyoon Yang et al.,
    Metal Ion Coordination with an Asymmetric Fan-Shaped Dendrimer at the Air-Water Interface,
    Langmuir 27 (2011) 8898–8904 ( abstract )
  129. Chun-Sheng Liu, Hui An, Ling-Ju Guo, Zhi Zeng, and Xin Ju,
    Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains,
    The Journal of Chemical Physics 134 (2011) 024522 ( abstract )
  130. Shaobin Tang and Zexing Cao,
    Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations,
    The Journal of Chemical Physics 134 (2011) 044710 ( abstract )
  131. Le-sheng Li and Xiang Zhao,
    Dangling bond-induced graphitization process on the (111) surface of diamond nanoparticles,
    The Journal of Chemical Physics 134 (2011) 044711 ( abstract )
  132. Matthew Weston, Andrew J. Britton, and James N. O'Shea,
    Charge transfer dynamics of model charge transfer centers of a multicenter water splitting dye complex on rutile TiO2(110),
    The Journal of Chemical Physics 134 (2011) 054705 ( abstract )
  133. Hiroaki Takahashi, Ryosuke Watanabe, Yoshihiro Miyauchi, and Goro Mizutani,
    Discovery of deep and shallow trap states from step structures of rutile TiO2 vicinal surfaces by second harmonic and sum frequency generation spectroscopy,
    The Journal of Chemical Physics 134 (2011) 154704 ( abstract )
  134. Jian Zhou et al.,
    Electronic structures and bonding of graphyne sheet and its BN analog,
    The Journal of Chemical Physics 134 (2011) 174701 ( abstract )
  135. Ivan Iordanov and Jorge O. Sofo,
    Multiple isomers in the photoelectron spectra of small mono-niobium carbide clusters,
    The Journal of Chemical Physics 134 (2011) 184310 ( abstract )
  136. Fang Hu, Hanjie Zhang, Hongying Mao, Qing Liao, and Pimo He,
    The initial growth behavior of perylene on Cu(100),
    The Journal of Chemical Physics 134 (2011) 194702 ( abstract )
  137. D.-B. Zhang and T. Dumitrica,
    Note: The role of Peierls-like distortions in the modification of electronic bandgaps of graphene nanoribbons under uniaxial strain,
    The Journal of Chemical Physics 134 (2011) 196101 ( abstract )
  138. P. Andre Clayborne, Olga Lopez-Acevedo, Robert L. Whetten, Henrik Gronbeck, and Hannu Hakkinen,
    Evidence of superatom electronic shells in ligand-stabilized aluminum clusters,
    The Journal of Chemical Physics 135 (2011) 094701 ( abstract )
  139. Linwei Sai, Lingli Tang, Jijun Zhao, Jun Wang, and Vijay Kumar,
    Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search,
    The Journal of Chemical Physics 135 (2011) 184305 ( abstract )
  140. Seitaro Ito, Tomomi Shimazaki, Momoji Kubo, Hideomi Koinuma, and Masatomo Sumiya,
    Communication: The reason why +c ZnO surface is less stable than -c ZnO surface: First-principles calculation,
    The Journal of Chemical Physics 135 (2011) 241103 ( abstract )
  141. Letizia Chiodo et al.,
    Structure, electronic, and optical properties of TiO2 atomic clusters: An ab initio study,
    The Journal of Chemical Physics 135 (2011) 244704 ( abstract )
  142. Wei Xu et al.,
    Construction and photophysics study of supramolecular complexes composed of three-point binding fullerene-trispyridylporphyrin dyads and zinc porphyrin,
    Physical Chemistry Chemical Physics 13 (2011) 428–433 ( abstract )
  143. Ping Li et al.,
    Theoretical studies on the coupling interactions in H2SO4···HOO···(H2O)n (n = 0-2) clusters: toward understanding the role of water molecules in the uptake of HOO radical by sulfuric acid aerosols,
    Physical Chemistry Chemical Physics 13 (2011) 941–953 ( abstract )
  144. Honggang Sun et al.,
    Origin of improved visible photocatalytic activity of nitrogen/hydrogen codoped cubic In2O3: first-principles calculations,
    Physical Chemistry Chemical Physics 13 (2011) 1379–1385 ( abstract )
  145. Chun-Sheng Liu, Hui An and Zhi Zeng,
    Titanium-capped carbon chains as promising new hydrogen storage media,
    Physical Chemistry Chemical Physics 13 (2011) 2323–2327 ( abstract )
  146. Bo Xiao, Yi-hong Ding and Chia-chung Sun,
    Beryllium and boron decoration forms planar tetracoordinate carbon strips at the edge of graphene nanoribbons,
    Physical Chemistry Chemical Physics 13 (2011) 2732–2737 ( abstract )
  147. Ruibin Dong et al.,
    Towards ultra small noble metal nanoparticles: testing Jellium model for ligand protected copper and silver M13 core nanoparticles,
    Physical Chemistry Chemical Physics 13 (2011) 3274–3280 ( abstract )
  148. Ping Li et al.,
    Theoretical studies on the electron capture properties of the H2SO4···HOO complex and its implications as an alternative source of HOOH,
    Physical Chemistry Chemical Physics 13 (2011) 5931–5939 ( abstract )
  149. Hui Feng, Zhaosheng Qian, Chen Wang, Congcong Chen and Jianrong Chen,
    Theoretical investigation of formation mechanism of bipyridyl molecule on Ni(111) surface: implication for synthesis of N-doped graphene from pyridine,
    Physical Chemistry Chemical Physics 13 (2011) 6053–6058 ( abstract )
  150. Jimena A. Olmos-Asar, Arnaldo Rapallo and Marcelo M. Mariscal,
    Development of a semiempirical potential for simulations of thiol-gold interfaces. Application to thiol-protected gold nanoparticles,
    Physical Chemistry Chemical Physics 13 (2011) 6500–6506 ( abstract )
  151. Z. W. Zhang, W. T. Zheng and Q. Jiang,
    Hydrogen adsorption on Ce/SWCNT systems: a DFT study,
    Physical Chemistry Chemical Physics 13 (2011) 9483–9489 ( abstract )
  152. Ibrahim A. Suleiman et al.,
    An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface,
    Physical Chemistry Chemical Physics 13 (2011) 10306–10311 ( abstract )
  153. A. Maiti and R. D. Rogers,
    A correlation-based predictor for pair-association in ionic liquids,
    Physical Chemistry Chemical Physics 13 (2011) 12138–12145 ( abstract )
  154. Vito Di Noto et al.,
    Structure-property interplay of proton conducting membranes based on PBI5N, SiO2-Im and H3PO4 for high temperature fuel cells,
    Physical Chemistry Chemical Physics 13 (2011) 12146–12154 ( abstract )
  155. Yong-an Lv, Gui-lin Zhuang, Jian-guo Wang, Ya-bo Jia and Qin Xie,
    Enhanced role of Al or Ga-doped graphene on the adsorption and dissociation of N2O under electric field,
    Physical Chemistry Chemical Physics 13 (2011) 12472–12477 ( abstract )
  156. Yong-an Lv, Gui-lin Zhuang, Jian-guo Wang, Ya-bo Jia and Qin Xie,
    Enhanced role of Al or Ga-doped graphene on the adsorption and dissociation of N2O under electric field,
    Physical Chemistry Chemical Physics 13 (2011) 12472–12477 ( abstract )
  157. Yongliang Yong, Bin Song and Pimo He,
    Cluster-assembled materials based on M12N12 (M = Al, Ga) fullerene-like clusters,
    Physical Chemistry Chemical Physics 13 (2011) 16182–16189 ( abstract )
  158. Ren Qin Zhang, Chao Hou, Nan Gao, Zi Wen, Qing Jiang,
    Multi-Field Effect on the Electronic Properties of Silicon Nanowires,
    ChemPhysChem 12 (2011) 1302–1309 ( abstract )
  159. Luis A. E. Batista de Carvalho, M. Paula M. Marques, Christine Martin, Stewart F. Parker, John Tomkinson,
    Inelastic Neutron Scattering Study of PtII Complexes Displaying Anticancer Properties,
    ChemPhysChem 12 (2011) 1334–1341 ( abstract )
  160. Xiao Hua Yang et al.,
    Ultra-thin anatase TiO2 nanosheets dominated with {001} facets: thickness-controlled synthesis, growth mechanism and water-splitting properties,
    CrystEngComm 13 (2011) 1378–1383 ( abstract )
  161. Xiong Lu et al.,
    Hexagonal hydroxyapatite formation on TiO2 nanotubes under urea modulation,
    CrystEngComm 13 (2011) 3741–3749 ( abstract )
  162. Saikat Kumar Seth, Debayan Sarkar and Tanusree Kar,
    Use of π-π forces to steer the assembly of chromone derivatives into hydrogen bonded supramolecular layers: crystal structures and Hirshfeld surface analyses,
    CrystEngComm 13 (2011) 4528–4535 ( abstract )
  163. Liap Tat Su et al.,
    High index, reactive facet-controlled synthesis of one-dimensional single crystalline rare earth hydroxide nanobelts,
    CrystEngComm 13 (2011) 5367–5373 ( abstract )
  164. Saikat Kumar Seth, Debayan Sarkar, Amalesh Roy and Tanusree Kar,
    Insight into supramolecular self-assembly directed by weak interactions in acetophenone derivatives: crystal structures and Hirshfeld surface analyses,
    CrystEngComm 13 (2011) 6728–6741 ( abstract )
  165. Simon Rondeau-Gagne, Antoine Lafleur-Lambert, Armand Soldera and Jean-Francois Morin,
    Ethynyl-bridged fullerene derivatives: effect of the secondary group on electronic properties,
    New Journal of Chemistry 35 (2011) 942–947 ( abstract )
  166. AQing Chen, QingYi Shao and Zhen Li,
    Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle,
    Journal of Nanoparticle Research 13 (2011) 2275–2283 ( abstract )
  167. Shin-Pon Ju, Meng-Hsiung Weng and Chia-Hung Lee,
    Electronic properties of a zinc oxide nanotube under uniaxial tensile strain: a density functional theory study,
    Journal of Nanoparticle Research 13 (2011) 4947–4956 ( abstract )
  168. Arunabhiram Chutia, Fanica Cimpoesu, Hideyuki Tsuboi, Akira Miyamoto,
    Influence of surface chemistry on the electronic properties of graphene nanoflakes,
    Chemical Physics Letters 503 (2011) 91–96 ( abstract )
  169. Abdullah Al-Sunaidi and Souraya Goumri-Said,
    Investigating the adsorption of H2O on ZnO nanoclusters by first principle calculations,
    Chemical Physics Letters 507 (2011) 111–116 ( abstract )
  170. Daniel E. Bacelo and R.C. Binning Jr.,
    Modeling the diiron(II) ferroxidase complex in human H ferritin,
    Chemical Physics Letters 507 (2011) 174–177 ( abstract )
  171. Juan A. Santana, Juan M. Lopez-Encarnacion and Yasuyuki Ishikawa,
    Density-functional theory study of the reaction pathway for methanol demethanation on Nin+ (n = 3,4),
    Chemical Physics Letters 508 (2011) 242–247 ( abstract )
  172. Bing Yin, Yansheng Yin, Yanhua Lei, Lihua Dong, Yijun Zhang,
    Experimental and density functional studies on the corrosion behavior of the copper-nickel-tin alloy,
    Chemical Physics Letters 509 (2011) 192–197 ( abstract )
  173. Yuewen Mu, Jianrong Li, Jian-guo Wan, Fengqi Song, Guanghou Wang,
    Structures and polarizabilities of medium-sized GanAsm clusters,
    Chemical Physics Letters 511 (2011) 97–100 ( abstract )
  174. M.X. Xiao, M. Zhao, Q. Jiang,
    Effects of surface modifications on band gaps and electronic states of GaN/InN core/shell nanowires,
    Chemical Physics Letters 512 (2011) 251–254 ( abstract )
  175. Arunabhiram Chutia, Michio Tokuyama,
    Orbital interaction and local stability of Ni substituted Pd nanoalloys,
    Chemical Physics Letters 515 (2011) 96–101 ( abstract )
  176. M. Owczarek et al.,
    Vibrational and thermodynamic properties and molecular motions in the incommensurate crystal of morpholinium tetrafluoroborate studied by 1H NMR,
    Chemical Physics 381 (2011) 11–20 ( abstract )
  177. Ruibin Dong et al.,
    Structural, electronic and magnetic properties of AgnFe clusters (n ≤ 15): local magnetic moment interacting with delocalized electrons,
    Journal of Physics B: Atomic, Molecular and Optical Physics 44 (2011) 035102 ( abstract )
  178. Yong-Liang Yong, Bin Song, Jing-Fang Li and Pi-Mo He,
    Structural and electronic properties of boron- and nitrogen-doped SinCn (n = 7-15) clusters: a theoretical investigation,
    Journal of Physics B: Atomic, Molecular and Optical Physics 44 (2011) 135101 ( abstract )
  179. Seoung-Hun Kang, Gunn Kim and Young-Kyun Kwon,
    Adsorption properties of chalcogen atoms on a golden buckyball Au16- from first principles,
    Journal of Physics: Condensed Matter 23 (2011) 505301 ( abstract )
  180. Zeeshan Ahmed, Shin Grace Chou, Karen Siegrist and David F. Plusquellic,
    State-resolved THz spectroscopy and dynamics of crystalline peptide-water systems,
    faraday Discussions 150 (2011) 175–192 ( abstract )
  181. Claire E. White et al.,
    Effect of Temperature on the Local Structure of Kaolinite Intercalated with Potassium Acetate,
    Chemistry of Materials 23 (2011) 188–199 ( abstract )
  182. Xiao Hua Yang, Zhen Li, Chenghua Sun, Hua Gui Yang, and Chunzhong Li,
    Hydrothermal Stability of {001} Faceted Anatase TiO2,
    Chemistry of Materials 23 (2011) 3486–3494 ( abstract )
  183. Y. Pan, J. M. Zhang, W. M. Guan, K. H. Zhang, S. Chen,
    Adsorption site preference of CO2 on the Pt(1 0 0) surface by ab initio calculations,
    Journal of Physics and Chemistry of Solids 72 (2011) 1–4 ( abstract )
  184. Lihui Sun et al.,
    Gas-sensing properties of perovskite La0.875Ba0.125FeO3 nanocrystalline powders,
    Journal of Physics and Chemistry of Solids 72 (2011) 29–33 ( abstract )
  185. Priyanka A. Bhat and N. C. Debnath,
    Theoretical and experimental study of structures and properties of cement paste: The nanostructural aspects of C-S-H,
    Journal of Physics and Chemistry of Solids 72 (2011) 920–933 ( abstract )
  186. A. Manimekalai, A. Balamurugan,
    Structural and computational studies of 2,5-diarylpenta-2,4-dienenitriles,
    Journal of Molecular Structure 995 (2011) 78–90 ( abstract )
  187. Riccarda Caputo, Adem Tekin,
    Ab-initio crystal structure prediction. A case study: NaBH4,
    Journal of Solid State Chemistry 184 (2011) 1622–1630 ( abstract )
  188. Ming-Hui Shang et al.,
    Photoemission from valence bands of transition metal-phthalocyanines,
    Journal of Electron Spectroscopy and Related Phenomena 184 (2011) 261–264 ( abstract )
  189. Yan-Jun Li et al.,
    Photoemission intensity oscillations in the valence bands of C70 film,
    Journal of Electron Spectroscopy and Related Phenomena 184 (2011) 414–419 ( abstract )
  190. X. J. Kuang, X. Q. Wang and G. B. Liu,
    All-electron scalar relativistic calculation on the interaction between nitric monoxide and small gold cluster,
    The European Physical Journal D 61 (2011) 71–80 ( abstract )
  191. Q. L. Lu, Q. Q. Luo, L. L. Chen and J. G. Wan,
    Structural and magnetic properties of Nin (n = 2-21) clusters,
    The European Physical Journal D 61 (2011) 389–396 ( abstract )
  192. X. J. Kuang, X. Q. Wang and G. B. Liu,
    Structural, electronic and magnetic properties of AunPt (n = 1-12) clusters in comparison with corresponding pure Aun+1 (n = 1-12) clusters,
    The European Physical Journal D 63 (2011) 111–122 ( abstract )
  193. J. R. Li et al.,
    First-principles calculations of the structural, electronic and magnetic properties of BnN20-n (n = 6-18) clusters,
    The European Physical Journal D 63 (2011) 201–207 ( abstract )
  194. E. Chigo Anota, H. Hernandez Cocoletzi and E. Rubio Rosas,
    LDA approximation based analysis of the adsorption of O3 by boron nitride sheet,
    The European Physical Journal D 63 (2011) 271–273 ( abstract )
  195. Zhiyong Wang et al.,
    Ultra-narrow WS2 nanoribbons encapsulated in carbon nanotubes,
    Journal of Materials Chemistry 21 (2011) 171–180 ( abstract )
  196. Won Suk Shin et al.,
    Effect of the alkyl chain length of C70-PCBX acceptors on the device performance of P3HT : C70-PCBX polymer solar cells,
    Journal of Materials Chemistry 21 (2011) 960–967 ( abstract )
  197. Roland Marschall et al.,
    Preparation of new sulfur-doped and sulfur/nitrogen co-doped CsTaWO6 photocatalysts for hydrogen production from water under visible light,
    Journal of Materials Chemistry 21 (2011) 8871–8879 ( abstract )
  198. Xin Mou et al.,
    Phosphorescent platinum(II) complexes containing different β-diketonate ligands: synthesis, tunable excited-state properties, and their application in bioimaging,
    Journal of Materials Chemistry 21 (2011) 13951–13962 ( abstract )
  199. Gang Liu et al.,
    Bandgap narrowing of titanium oxide nanosheets: homogeneous doping of molecular iodine for improved photoreactivity,
    Journal of Materials Chemistry 21 (2011) 14672–14679 ( abstract )
  200. Shengli Zhang et al.,
    Theoretical investigation of growth, stability, and electronic properties of beaded ZnO nanoclusters,
    Journal of Materials Chemistry 21 (2011) 16905–16910 ( abstract )
  201. Guo-Liang Chai, Chen-Sheng Lin and Wen-Dan Cheng,
    Graphitic GaN-ZnO and corresponding nanotubes,
    Journal of Materials Chemistry 21 (2011) 17071–17076 ( abstract )
  202. Menghao Wu, Xiaojun Wu, Yong Pei, Yong Wang and Xiao Cheng Zeng,
    Three-dimensional network model of carbon containing only sp2-carbon bonds and boron nitride analogues,
    Chemical Communications 47 (2011) 4406–4408 ( abstract )
  203. ian-Hua Jia, Jing-Xia Liang, Zhen Lei, Ze-Xing Cao and Quan-Ming Wang,
    A luminescent gold(I)-copper(I) cluster with unprecedented carbon-centered trigonal prismatic hexagold,
    Chemical Communications 47 (2011) 4739–4741 ( abstract )
  204. Xu Zong et al.,
    Nitrogen doping in ion-exchangeable layered tantalate towards visible-light induced water oxidation,
    Chemical Communications 47 (2011) 6293–6295 ( abstract )
  205. Priyadip Das et al.,
    Receptor design and extraction of inorganic fluoride ion from aqueous medium,
    Chemical Communications 47 (2011) 7398–7400 ( abstract )
  206. Ian Dance,
    Electronic Dimensions of FeMo-co, the Active Site of Nitrogenase, and Its Catalytic Intermediates,
    Inorganic Chemistry 50 (2011) 178–192 ( abstract )
  207. M. Jake Pushie et al.,
    Molybdenum Site Structure of Escherichia coli YedY, a Novel Bacterial Oxidoreductase,
    Inorganic Chemistry 50 (2011) 732–740 ( abstract )
  208. Philippe F. Weck, Alina P. Sergeeva, Eunja Kim, Alexander I. Boldyrev, and Kenneth R. Czerwinski,
    Chemical Bonding and Aromaticity in Trinuclear Transition-Metal Halide Clusters,
    Inorganic Chemistry 50 (2011) 1039–1046 ( abstract )
  209. M. Atanasov, B. Delley, F. Neese, P. L. Tregenna-Piggott, and M. Sigrist,
    Theoretical Insights into the Magnetostructural Correlations in Mn3-Based Single-Molecule Magnets,
    Inorganic Chemistry 50 (2011) 2112–2124 ( abstract )
  210. Jeena Jyoti Boruah, Diganta Kalita, Siva Prasad Das, Saurav Paul, and Nashreen S. Islam,
    Polymer-Anchored Peroxo Compounds of Vanadium(V) and Molybdenum(VI): Synthesis, Stability, and Their Activities with Alkaline Phosphatase and Catalase,
    Inorganic Chemistry 50 (2011) 8046–8062 ( abstract )
  211. Dileep A. K. Vezzu et al.,
    Highly Luminescent Tridentate N^C*N Platinum(II) Complexes Featured in Fused Five-Six-Membered Metallacycle and Diminishing Concentration Quenching,
    Inorganic Chemistry 50 (2011) 8261–8273 ( abstract )
  212. M. Jake Pushie, Christian J. Doonan, Heather L. Wilson, K. V. Rajagopalan, and Graham. N. George,
    Nature of Halide Binding to the Molybdenum Site of Sulfite Oxidase,
    Inorganic Chemistry 50 (2011) 9406–9413 ( abstract )
  213. Zhen-Lan Fang et al.,
    PH-Controlled Construction of Cu(I) Coordination Polymers: In Situ Transformation of Ligand, Network Topologies, and Luminescence and UV-vis-NIR Absorption Properties,
    Inorganic Chemistry 50 (2011) 11403–11411 ( abstract )
  214. Apurba Kalita, Pankaj Kumar, Ramesh C. Deka, and Biplab Mondal,
    Role of Ligand to Control the Mechanism of Nitric Oxide Reduction of Copper(II) Complexes and Ligand Nitrosation,
    Inorganic Chemistry 50 (2011) 11868–11876 ( abstract )
  215. John A. T. Norman et al.,
    New Volatile Strontium and Barium Imidazolate Complexes for the Deposition of Group 2 Metal Oxides,
    Inorganic Chemistry 50 (2011) 12396–12398 ( abstract )
  216. Chira R. Bhattacharjee, Gobinda Das, Paritosh Mondal, Subbarao Krishna Prasad, D. S. Shankar Rao,
    Lamellar columnar mesomorphism in a series of oxovanadium(IV) complexes derived from N, N/-di-(4-n-alkoxysalicylidene)diaminobenzene,
    Inorganic Chemistry Communications 14 (2011) 606–6126 ( abstract )
  217. Naichao Chen and Fanghong Sun,
    Atomic-Level Investigation of CHx and C2Hx Adsorption on β-SiC (111) Surface for CVD Diamond Growth from DFT Calculations,
    Journal of Nanomaterials 2011 (2011) 910372 ( abstract )
  218. Jack Yang, Y. B. Zhang, and Sean Li,
    Structure, Stability and Magnetism of Cobalt Doped (ZnO)n Clusters,
    Journal of Nanoscience and Nanotechnology 11 (2011) 2564–2569 ( abstract )
  219. T. Lopez, L. Albarran, K. Espinoza, A. Kozina, and F. Rodriguez-Reinoso,
    Comparison of Nanostructured Titania Matrices Obtained by Carbon Template and Sol-Gel Methods for Controlled Release of Fluoxetine,
    Journal of Nanoscience and Nanotechnology 11 (2011) 5508–5514 ( abstract )
  220. E. Chigo-Anota, M. Salazar-Villanueva, and H. Hernandez-Cocoletzi,
    Electronic Properties of Boron Nitride Oxide Nanoclusters,
    Journal of Nanoscience and Nanotechnology 11 (2011) 5515–5518 ( abstract )
  221. Vladimir A. Basiuk, Yevgeniy Kolokoltsev, and Oscar Amelines-Sarria,
    Noncovalent Interaction of Meso-Tetraphenylporphine with C60 Fullerene as Studied by Several DFT Methods,
    Journal of Nanoscience and Nanotechnology 11 (2011) 5519–5525 ( abstract )
  222. Yi-Peng An, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma and De-Hua Wang,
    Geometrical and Electronic Properties of the Clusters of C20 Cage Doped with Alkali Metal Atoms,
    Journal of Cluster Science 22 (2011) 31–39 ( abstract )
  223. Xiyuan Sun, Jiguang Du, Pengcheng Zhang and Gang Jiang,
    A Systemic DFT Study on Several 5d-Electron Element Dimers: Hf2, Ta2, Re2, W2, and Hg2,
    Journal of Cluster Science 21 (2011) 619–636 ( abstract )
  224. Gui-Xian Ge, Hong-Xia Yan, Qun Jing and You-Hua Luo,
    Theoretical Study of Hydrogen Adsorption on Ruthenium Clusters,
    Journal of Cluster Science 22 (2011) 473–489 ( abstract )
  225. Jing-xiang Zhao, Yi-hong Ding, Xiao-guang Wang, Qing-hai Cai, Xuan-zhang Wang,
    Theoretical studies of the CNx nanotube with four-nitrogen divacancy (4ND) defects,
    Diamond and Related Materials 20 (2011) 36–41 ( abstract )
  226. Wonsang Koh, Ji Il Choi, Kevin Donaher, Seung Geol Lee, and Seung Soon Jang,
    Mechanism of Li Adsorption on Carbon Nanotube-Fullerene Hybrid System: A First-Principles Study,
    ACS Appl. Mater. Interfaces 3 (2011) 1186–1194 ( abstract )
  227. Houyu Zhu et al.,
    Density Functional Theory Study of the Adsorption and Desulfurization of Thiophene and Its Hydrogenated Derivatives on Pt(111): Implication for the Mechanism of Hydrodesulfurization over Noble Metal Catalysts,
    ACS Catalysis 1 (2011) 1498–1510 ( abstract )
  228. Ping-Xia Zhang et al.,
    Density functional theory investigations on the catalytic mechanisms of hydrazine decompositions on Ir(1 1 1),
    Catalysis Today 165 (2011) 80–88 ( abstract )
  229. Qiang-qiang Meng, Jian-guo Wang, Qin Xie, Hua-qing Dong, Xiao-nian Li,
    Water splitting on TiO2 nanotube arrays,
    Catalysis Today 165 (2011) 145–149 ( abstract )
  230. Jose A. Rodriguez et al.,
    Novel Au-TiC catalysts for CO oxidation and desulfurization processes,
    Catalysis Today 166 (2011) 2–9 ( abstract )
  231. Yan Jiao et al.,
    A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy,
    Catalysis Today 175 (2011) 271–275 ( abstract )
  232. Istvan Halasz, Jian-Jie Liang, George Fitzgerald,
    Zeolite Confined Ti(OH)4 Nanoparticles in Highly Active and Selective Oxidation Catalyst,
    Catalysis Letters 141 (2011) 948–953 ( abstract )
  233. Gyeong Mi Lee, Vinu K. Appukuttan, Hongsuk Suh, Chang-Sik Ha and Il Kim,
    Nickel(II) Dibromide Complexes Bearing Bis(benzimidazolyl)amine and Bis(benzimidazolyl)pyridine Ligands for Ethylene Oligomerizations,
    Catalysis Letters 141 (2011) 1608–1615 ( abstract )
  234. Hsin-Yi Tiffany Chen, Devis Di Tommaso, Graeme Hogarth and C. Richard A. Catlow,
    Correlating Enantioselectivity with Activation Energies in the Asymmetric Hydrogenation of Acetophenone Catalysed by Noyori-Type Complexes,
    Catalysis Letters 141 (2011) 1761–1766 ( abstract )
  235. Kun Qian et al.,
    Hydroxyls-induced oxygen activation on "inert" Au nanoparticles for low-temperature CO oxidation,
    Journal of Catalysis 277 (2011) 95–103 ( abstract )
  236. C. Dupont, R. Lemeur, A. Daudin and P. Raybaud,
    Hydrodeoxygenation pathways catalyzed by MoS2 and NiMoS active phases: A DFT study,
    Journal of Catalysis 279 (2011) 276–286 ( abstract )
  237. Riguang Zhang, Lixia Ling, Zhong Li and Baojun Wang,
    Solvent effects on Cu2O(1 1 1) surface properties and CO adsorption on Cu2O(1 1 1) surface: A DFT study,
    Applied Catalysis A: General 400 (2011) 142–147 ( abstract )
  238. Yan-Yan Chen et al.,
    A DFT study on the adsorption and dissociation of methanol over MoS2 surface,
    Journal of Molecular Catalysis A: Chemical 338 (2011) 44–50 ( abstract )
  239. Kiwamu Tonosaki, Toshiaki Taniike, Minoru Terano,
    Origin of broad molecular weight distribution of polyethylene produced by Phillips-type silica-supported chromium catalyst,
    Journal of Molecular Catalysis A: Chemical 340 (2011) 33–38 ( abstract )
  240. Ruibin Jiang et al.,
    Methanol dehydrogenation on Rh(1 1 1): A density functional and microkinetic modeling study,
    Journal of Molecular Catalysis A: Chemical 344 (2011) 99–110 ( abstract )
  241. Yangyan Gao, Weicai Peng, Ning Zhao, Wei Wei, Yuhan Sun,
    A DFT study on the reaction mechanism for dimethyl carbonate synthesis from methyl carbamate and methanol,
    Journal of Molecular Catalysis A: Chemical 351 (2011) 29–40 ( abstract )
  242. Chunxue Wei, Hui Huang, Xiaohui Duan, Chonghua Pei,
    Structures and Properties Prediction of HMX/TATB Co-Crystal,
    Propellants, Explosives, Pyrotechnics 36 (2011) 416–423 ( abstract )
  243. Ariel A. Valladares et al.,
    New Approaches to the Computer Simulation of Amorphous Alloys: A Review,
    Materilas 4 (2011) 716–781 ( abstract )
  244. Hongxia Chen, Daning Shi, Jingshan Qi and Baolin Wang,
    First-principles study on the magnetic properties of transition-metal atoms doped (ZnS)12 cluster,
    Journal of Magnetism and Magnetic Materials 323 (2011) 781–788 ( abstract )
  245. M. Viitala, O. Cramariuc, B. Delley, T.T. Rantala,
    Conformation and energetics of benzene adsorbate on SnO2(110) surfaces: A first principles study,
    Surface Science 605 (2011) 1563–1567 ( abstract )
  246. Xiang Lan Xu, Jun Qian Li,
    DFT studies on H2O adsorption and its effect on CO oxidation over spinel Co3O4 (110) surface,
    Surface Science 605 (2011) 1962–1967 ( abstract )
  247. Lihui Sun et al.,
    Adsorption of CO, NH3 and O2 on Fe site of La0.875Sr0.125FeO3 (0 1 0) surface by density function theory calculation,
    Applied Surface Science 257 (2011) 2633–2636 ( abstract )
  248. Zhang Riguang, Liu Hongyan, Ling Lixia, Li Zhong and Wang Baojun,
    A DFT study on the formation of CH3O on Cu2O(1 1 1) surface by CH3OH decomposition in the absence or presence of oxygen,
    Applied Surface Science 257 (2011) 4232–4238 ( abstract )
  249. Riguang Zhang et al.,
    Adsorption and dissociation of O2 on the Cu2O(1 1 1) surface: Thermochemistry, reaction barrier,
    Applied Surface Science 257 (2011) 4787–4794 ( abstract )
  250. Dan Jin et al.,
    Study on the interface between the organic and inorganic semiconductors,
    Applied Surface Science 257 (2011) 4994–4999 ( abstract )
  251. Lizhi Wang,
    Adsorption of O2 on the CaO and SrO (1 0 0) surfaces: A first-principles study,
    Applied Surface Science 257 (2011) 5499–5502 ( abstract )
  252. Xiaozhen Zheng et al.,
    DFT study of structural, electronic and vibrational properties of pure (Al2O3)n (n = 9, 10, 12, 15) and Ni-doped (Al2O3)n (n = 9, 10) clusters,
    Applied Surface Science 257 (2011) 6410–6417 ( abstract )
  253. Shuang-Kou Chen, Bo-Chu Wang, Tai-Gang Zhou, Wen-Zhang Huang,
    Theoretical study of the adsorption of DOPA-quinone and DOPA-quinone chlorides on Cu (1 0 0) surface,
    Applied Surface Science 257 (2011) 7938–7943 ( abstract )
  254. Lihui Sun, Jifan Hu, Feng Gao, Hongwei Qin,
    Adsorption of formaldehyde on the Fe site of clean and M2+ (Ca2+, Sr2+ and Ba2+) doped LaFeO3 (0 1 0) surface,
    Applied Surface Science 257 (2011) 8692–8695 ( abstract )
  255. Farouq Ahmed et al.,
    Comparison of reactivity on step and terrace sites of Pd (3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study,
    Applied Surface Science 257 (2011) 10503–10513 ( abstract )
  256. Riguang Zhang, Hongyan Liu, Baojun Wang, Jun Ren, Zhong Li,
    Adsorption and dissociation of O2 on CuCl(1 1 1) surface: A density functional theory study,
    Applied Surface Science 258 (2011) 408–413 ( abstract )
  257. Nishith Kumar Das, Tetsuo Shoji,
    A density functional study of atomic oxygen and water molecule adsorption on Ni(1 1 1) and chromium-substituted Ni(1 1 1) surfaces,
    Applied Surface Science 258 (2011) 442–447 ( abstract )
  258. Zhigang Wei, Shaowen Zhang, Zhanchang Pan, Yue Liu,
    Theoretical studies of arsenite adsorption and its oxidation mechanism on a perfect TiO2 anatase (1 0 1) surface,
    Applied Surface Science 258 (2011) 1192–1198 ( abstract )
  259. Mingxia Yang et al.,
    Theoretical investigation of CO adsorption on TM-doped (MgO)12 (TM = Ni, Pd, Pt) nanotubes,
    Applied Surface Science 258 (2011) 1429–1436 ( abstract )
  260. F Caruso et al.,
    Antifungal Activity of Resveratrol against Botrytis cinerea Is Improved Using 2-Furyl Derivatives,
    PLoS One 6 (2011) e25421 ( abstract )
  261. Shan-Sheng Yu, Chun Wang, Wei-Tao Zheng, Qing Jiang,
    Mechanical and electron-transport properties of graphene nanoribbons under tensile strain: A first-principles study,
    physica status solidi (a) 208 (2011) 2328–2331 ( abstract )
  262. Hikari Suzuki, Hisashi Murakami, Yoshinao Kumagai, Akinori Koukitu,
    Theoretical study on the influence of surface hydrogen coverage on the initial growth process of AlN(0001) surfaces,
    physica status solidi (c) 8 (2011) 1577–1580 ( abstract )
  263. Hikari Suzuki, Rie Togashi, Hisashi Murakami, Yoshinao Kumagai, Akinori Koukitu,
    First-principles study on the effect of surface hydrogen coverage on the adsorption process of ammonia on InN(0001) surfaces,
    physica status solidi (c) 8 (2011) 2267–2269 ( abstract )
  264. Huizhi Bao et al.,
    Crystal-Plane-Controlled Surface Restructuring and Catalytic Performance of Oxide Nanocrystals,
    Angewandte Chemie International Edition 50 (2011) 12294–12298 ( abstract )
  265. L. Vrsalovic, E. Oguzie, M. Kliskic and S. Gudic,
    Corrosion Inhibition of CuNi10Fe Alloy with Phenolic Acids,
    Chemical Engineering Communications 198 (2011) 1380–1393 ( abstract )
  266. Moorthy Suresh et al.,
    Folding and Unfolding Movements in a [2]Pseudorotaxane,
    Journal of Organic Chemistry 76 (2011) 138–144 ( abstract )
  267. Yun Mi Lee, Dong Jae Baek, Seokwoo Lee, Deukjoon Kim, and Sanghee Kim,
    Regioselective Inversion of the Hydroxyl Group in d-ribo-Phytosphingosine via a Cyclic Sulfate and Bis-Sulfonate Intermediate,
    Journal of Organic Chemistry 76 (2011) 408–416 ( abstract )
  268. Zhuang Wang, Jingwen Chen, Qian Sun, Willie J.G.M. Peijnenburg,
    C60-DOM interactions and effects on C60 apparent solubility: A molecular mechanics and density functional theory study,
    Environment International 37 (2011) 1078–1082 ( abstract )
  269. Wei-Tao Zheng and Chang Q Sun,
    Underneath the fascinations of carbon nanotubes and graphene nanoribbons,
    Energy & Environmental Science 4 (2011) 627–655 ( abstract )
  270. Bo Zhang et al.,
    Experimental and density functional theory study of the adsorption of N2O on ion-exchanged ZSM-5: Part II. The adsorption of N2O on main-group ion-exchanged ZSM-5,
    Journal of Environmental Sciences 23 (2011) 681–686 ( abstract )
  271. Orchideh Azizi, David Hubler, Glenn Schrader, James Farrell, and Brian P. Chaplin,
    Mechanism of Perchlorate Formation on Boron-Doped Diamond Film Anodes,
    Environmental Science and Technology 45 (2011) 10582–10590 ( abstract )
  272. Edward L. D'Antonio et al.,
    Functional Consequences of the Creation of an Asp-His-Fe Triad in a 3/3 Globin,
    Biochemistry 50 (2011) 9664–9680 ( abstract )
  273. Juxia Fu et al.,
    Towards a custom chelator for mercury: evaluation of coordination environments by molecular modeling,
    Journal of Biological Inorganic Chemistry 16 (2011) 15–24 ( abstract )
  274. Bisheng Tan et al.,
    The studies on the aromaticity of fullerenes and their holmium endohedral compounds,
    Journal of Molecular Modeling 17 (2011) 275–279 ( abstract )
  275. Paul Blowers and Bo Gyeong Kim,
    The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory,
    Journal of Molecular Modeling 17 (2011) 505–514 ( abstract )
  276. Zhuxia Zhang et al.,
    First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device,
    Journal of Molecular Modeling 17 (2011) 649–655 ( abstract )
  277. J. J. Hernandez Rosas, R. E. Ramirez Gutierrez, A. Escobedo-Morales and Ernesto Chigo Anota,
    First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide,
    Journal of Molecular Modeling 17 (2011) 1133–1139 ( abstract )
  278. Cristina Nava Contreras, Heriberto Hernandez Cocoletzi and Ernesto Chigo Anota,
    Theoretical study of the electronic properties of fluorographene,
    Journal of Molecular Modeling 17 (2011) 2093–2097 ( abstract )
  279. Chenggang Zhou et al.,
    Hydrogen sequential dissociative chemisorption on Nin(n = 2~9,13) clusters: comparison with Pt and Pd,
    Journal of Molecular Modeling 17 (2011) 2305–2311 ( abstract )
  280. Wei-Feng Sun, Mei-Cheng Li, Lian-Cheng Zhao,
    First-principles study of interface relaxation effect on interface and electronic structures of InAs/GaSb superlattices with different interface types,
    Superlattices and Microstructures 49 (2011) 81–90 ( abstract )
  281. Chira R. Bhattacharjee, Gobinda Das, Debraj Dhar Purkayastha, Prakash Kanoo and Paritosh Mondal,
    Vanadyl(IV) complexes of 4-alkoxy substituted [N,O] donor salicylaldimine Schiff bases derived from chloro-/nitro-aniline: synthesis, mesomorphism, and DFT study,
    Journal of Coordination Chemistry 64 (2011) 2746–2760 ( abstract )
  282. Chira R. Bhattacharjee, Gobinda Das and Paritosh Mondal,
    Liquid-crystalline oxovanadium(IV) complexes accessed from bidentate [N, O] donor salicylaldimine Schiff-base ligands,
    Journal of Coordination Chemistry 64 (2011) 3273–3289 ( abstract )
  283. Ehsan Zahedi,
    Size-dependent electronic structures of boron carbonitride (BC2N) nanotubes. A DFT approach,
    Superlattices and Microstructures 50 (2011) 491–500 ( abstract )
  284. Xi-Mao Li et al.,
    Substitutional doping of BN nanotube by transition metal: A density functional theory simulation,
    Computational and Theoretical Chemistry 964 (2011) 199–206 ( abstract )
  285. Nabanita Saikia and Ramesh C. Deka,
    Density functional calculations on adsorption of 2-methylheptylisonicotinate antitubercular drug onto functionalized carbon nanotube,
    Computational and Theoretical Chemistry 964 (2011) 257–261 ( abstract )
  286. Lu Wei et al.,
    A DFT investigation of the effects of doped Pb atoms on Pdn clusters (13 ≤ n ≤ 116),
    Computational and Theoretical Chemistry 966 (2011) 375–382 ( abstract )
  287. Lingli Tang, Linwei Sai, Jijun Zhao, Ruifeng Qiu,
    Nonclassical Cn (n = 30-40, 50) fullerenes containing five-, six-, seven-member rings,
    Computational and Theoretical Chemistry 969 (2011) 35–43 ( abstract )
  288. Chunmei Tang, Mingyi Liu, Weihua Zhu, Kaiming Deng,
    Probing the geometric, optical, and magnetic properties of 3d transition-metal endohedral Ge12M (M = Sc-Ni) clusters,
    Computational and Theoretical Chemistry 969 (2011) 56–60 ( abstract )
  289. Xuan Chen, Kaiming Deng, Chuanyun Xiao, Jiuhua Chen, D. E. Ellis,
    Geometric and magnetic properties of the neutral MPb10 and [MPb10]2 clusters (M = Fe, Co, Ni),
    Computational and Theoretical Chemistry 971 (2011) 73–76 ( abstract )
  290. Chuan-Ming Wang, Yang-Dong Wang, Jing Dong, Su Liu, Zai-Ku Xie,
    Structure sensitivity of double bond isomerization of butene over MgO surfaces: A periodic DFT study,
    Computational and Theoretical Chemistry 974 (2011) 52–56 ( abstract )
  291. Qing-Ming Deng et al.,
    Exploring stability of 32-atom gold-silver mixed clusters,
    Computational and Theoretical Chemistry 976 (2011) 183–187 ( abstract )
  292. Song-Lin Peng, Li-Yong Gan, Ren-Yu Tian, Yu-Jun Zhao,
    Theoretical study of CO adsorption and oxidation on the gold-palladium bimetal clusters,
    Computational and Theoretical Chemistry 977 (2011) 62–68 ( abstract )
  293. Ahmad Motahari, Abdollah Omrani, Abbas Ali Rostami,
    Theoretical study on the mechanism of epoxy cured with tryptophan in the presence of 2,4,5-triphenylimidazole as a catalyst,
    Computational and Theoretical Chemistry 977 (2011) 168–180 ( abstract )
  294. Ke Song, Dongju Zhang, Chengbu Liu,
    DFT study of the interactions of 2-chlorophenol/2-chlorophenoxy radical with the (6,0) single-walled ZnO nanotubes with and without an oxygen vacancy,
    Computational and Theoretical Chemistry 978 (2011) 98–103 ( abstract )
  295. Liane M. Grieco et al.,
    Reactions of 1,1,2,2-tetrafluoroethyl-N,N-dimethylamine with linear and cyclic 1,3-diketones,
    Journal of Fluorine Chemistry 132 (2011) 1198–1206 ( abstract )
  296. Chira R. Bhattacharjee et al.,
    Novel photoluminescent lanthanidomesogens forming bilayer smectic phase derived from blue light emitting liquid crystalline, one ring O-donor Schiff-base ligands,
    Polyhedron 30 (2011) 1040–1047 ( abstract )
  297. A. Kobayashi, B. Zhou, H. Kobayashi,
    Magnetic single-component molecular conductors exhibiting strong π-d interactions,
    Polyhedron 30 (2011) 3298–3302 ( abstract )
  298. P. Vajeeston, P. Ravindran, H. Fjellvag,
    Stability enhancement by particle size reduction in AlH3,
    Journal of Alloys and Compounds 509 (2011) S662–S666 ( abstract )
  299. Srikanta Bose, Sudip K. Mazumder,
    Atomistic and electrical simulations of a GaN-AlN-(4H)SiC heterostructure optically-triggered vertical power semiconductor device,
    Solid-State Electronics 62 (2011) 5–13 ( abstract )
  300. Eun-Mi Lee, Seon-Yeong Gwon, Byung-Chul Ji and Sung-Hoon Kim,
    Temperature-induced phase transition and intramolecular charge-transfer process based on poly(N-isopropylacrylamide) hydrogel with covalently attached D-π-A type dye,
    Journal of Luminescence 131 (2011) 1211–1215 ( abstract )
  301. Wonsang Koh, Ji I. Choi, Seung G. Lee, Wang R. Lee, Seung Soon Jang,
    First-principles study of Li adsorption in a carbon nanotube-fullerene hybrid system,
    Carbon 49 (2011) 286–293 ( abstract )
  302. Jianhui Yuan and K. M. Liew,
    Structural stability of a coaxial carbon nanotube inside a boron-nitride nanotube,
    Carbon 49 (2011) 677–683 ( abstract )
  303. Shengli Zhang et al.,
    Theoretical investigation of electronic structure and field emission properties of carbon nanotube-ZnO nanocontacts,
    Carbon 49 (2011) 3835–3841 ( abstract )
  304. Lizhao Liu, Lei Zhang, Haili Gao, Jijun Zhao,
    Structure, energetics, and heteroatom doping of armchair carbon nanotori,
    Carbon 49 (2011) 4518–4523 ( abstract )
  305. Takayoshi Ishimoto, Teppei Ogura and Michihisa Koyama,
    Theoretical Study on Chemical Degradation Mechanism of Nafion Side Chain by the Attack of OH Radical in Polymer Electrolyte Fuel Cell,
    ECS Trans. Computational Electrochemistry 35 (2011) 1–6 ( abstract )
  306. A. Manimekalai, S. Sivakumar,
    Synthesis, spectral and conformational studies of some N-arylsulfonyl-t(3)-isopropyl-r(2),c(6)-diarylpiperidin-4-ones,
    Magnetic Resonance in Chemistry 49 (2011) 830–834 ( abstract )
  307. H. H. Farrell and Ruben D. Parra,
    Oxide nanotube analogues: CuO nanobarrels,
    Journal of Vacuum Science & Technology B 29 (2011) 061806 ( abstract )
  308. Meng-Ting Hsieh, Shiang-Tai Lin,
    A predictive model for the excess gibbs free energy of fully dissociated electrolyte solutions,
    AIChE Journal 57 (2011) 1061–1074 ( abstract )
  309. Dongpeng Yan et al.,
    Fabrication of an anionic polythiophene/layered double hydroxide ultrathin film showing red luminescence and reversible pH photoresponse,
    AIChE Journal 57 (2011) 1926–1935 ( abstract )
  310. Samantha J. Ford et al.,
    Giant Deuteron Migration During the Isosymmetric Phase Transition in Deuterated 3,5-Pyridinedicarboxylic Acid,
    Chemistry - A European Journal 17 (2011) 14942–14951 ( abstract )
  311. Priyadip Das et al.,
    ZnII-2,2':6',2''-Terpyridine-Based Complex as Fluorescent Chemosensor for PPi, AMP and ADP,
    European Journal of Inorganic Chemistry (2011) 3050–3058 ( abstract )
  312. Chira R. Bhattacharjee, Gobinda Das, Paritosh Mondal,
    Photoluminescent Hemidisc-Shaped Liquid Crystalline Nickel(II) Schiff-Base Complexes,
    European Journal of Inorganic Chemistry (2011) 5390–5396 ( abstract )
  313. Roberto Giustetto, Davide Levy, Olivia Wahyudi, Gabriele Ricchiardi and Jenny G. Vitillo,
    Crystal structure refinement of a sepiolite/indigo Maya Blue pigment using molecular modelling and synchrotron diffraction,
    European Journal of Mineralogy 23 (2011) 449–466 ( abstract )
  314. Fei Yu, Guochun Yang, Zhongmin Su,
    The effect of multiple weak interactions on the charge transport ability in polymorphs,
    Synthetic Metals 161 (2011) 1073–1078 ( abstract )
  315. Li Xiao, Jayashree Srinivasan & Lalitha Subramanian,
    The influence of surface termination on the growth of copper clusters,
    Molecular Simulation 37 (2011) 659–662 ( abstract )
  316. Tony Klee et al.,
    Triplet Electronic Spin States of Crude Oils and Asphaltenes,
    Energy Fuels 25 (2011) 2065–2075 ( abstract )
  317. Olga Castellano, Raquel Gimon, and Humberto Soscun,
    Theoretical Study of the σ-π and π-π Interactions in Heteroaromatic Monocyclic Molecular Complexes of Benzene, Pyridine, and Thiophene Dimers: Implications on the Resin-Asphaltene Stability in Crude Oil,
    Energy Fuels 25 (2011) 2526–2541 ( abstract )
  318. Minhua Zhang, Zhongfeng Geng, and Yingzhe Yu,
    Density Functional Theory (DFT) Study on the Dehydration of Cellulose,
    Energy Fuels 25 (2011) 2664–2670 ( abstract )
  319. Abraham F. Jalbout,
    ,
    Ameliorating the formation of fullerene complexes with amino acids: A theoretical study,
    International Journal of Modern Physics B 25 (2011) 4667–4678 ( abstract )
  320. Wen-Jie Zhao, Bin Xu and Yuan-Xu Wang,
    Geometries, stabilities, and electronic properties of YnSi (n = 2-14) clusters: Density-functional theory investigations,
    Computational Materials Science 50 (2011) 2167–2171 ( abstract )
  321. Z. Liu,
    H+ ions on graphene electrode as hydrogen storage reservoirs,
    Computational Materials Science 50 (2011) 3257–3264 ( abstract )
  322. Chaoyang Zhang,
    Shape and size effects in π-π interactions: Face-to-face dimers,
    Journal of Computational Chemistry 32 (2011) 152–160 ( abstract )
  323. Jee-Gong Chang, Hsin-Tsung Chen, Shin-Pon Ju, Ching-Sheng Chang, Meng-Hsiung Weng,
    Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: A computational study,
    Journal of Computational Chemistry 32 (2011) 1101–1112 ( abstract )
  324. Li-Zhen Zhao, Wan-Sheng Su, Wen-Cai Lu, C. Z. Wang, K. M. Ho,
    Competitive diamond-like and endohedral fullerene structures of Si70,
    Journal of Computational Chemistry 32 (2011) 1271–1278 ( abstract )
  325. Thanisorn Yakhanthip et al.,
    Theoretical investigation of novel carbazole-fluorene based D-π-A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells (DSCs),
    Journal of Computational Chemistry 32 (2011) 1568–1576 ( abstract )
  326. Qun Jing et al.,
    Giant magnetic moment of the core-shell Co13@Mn20 clusters: First-principles calculations,
    Journal of Computational Chemistry 32 (2011) 2474–2478 ( abstract )
  327. Daoli Zhang, Liangyan Chen, Jianbing Zhang, Xiangshui Miao,
    Theoretical Investigation of Structural and Magnetic Properties of ZnnSen (n=6-13) Nanoclusters Doped with Manganese Atoms,
    Journal of the American Ceramic Society 94 (2011) 759–764 ( abstract )
  328. W. Gao, S. E. Zhu and M. Zhao,
    Methylthiolate adsorbed on as-rich GaAs (001) surface,
    Journal of Materials Science 46 (2011) 1021–1026 ( abstract )
  329. Xing Li, Bin Xiang, Xiu-li Zuo, Qin Wang and Zi-dong Wei,
    Inhibition of Tryptophan on AA 2024 in Chloride-Containing Solutions,
    Journal of Materials Engineering and Performance 20 (2011) 265–270 ( abstract )
  330. Cheolbeom Bae, A.J. Saleh Ahammad, Jae-Joon Lee, Gwanghoon Kwag,
    Optical and electrochemical properties and the calculated structure of pentacoordinate aluminum 8-hydroxyquinoline,
    Inorganica Chimica Acta 373 (2011) 124–129 ( abstract )
  331. Jun-jie Shi, Shuai Zhang, Mao Yang, Shang-guo Zhu, Min Zhang,
    Light emission from several-atom In-N clusters in wurtzite Ga-rich InGaN alloys and InGaN/GaN strained quantum wells,
    Acta Materialia 59 (2011) 2773–2782 ( abstract )
  332. Hui-Yuan Wang, Nan Zhang, Cheng Wang, Qi-Chuan Jiang,
    First-principles study of the generalized stacking fault energy in Mg-3Al-3Sn alloy,
    Scripta Materialia 65 (2011) 723–726 ( abstract )
  333. C.H. Wang, L.F. Xu, Xue-Lan Fan, Jian-Tao Wang,
    Structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) (m,n=5,6) following an 18-electron principle,
    Physics Letters A 375 (2011) 562–567 ( abstract )
  334. Tai-gang Liu, Gao-feng Zhao, Yuan-xu Wang,
    Structural, electronic and magnetic properties of GdSin (n=1-17) clusters: A density functional study,
    Physics Letters A 375 (2011) 1120–1127 ( abstract )
  335. Zhao-Hua Chen et al.,
    Density-functional calculations of the geometries, electronic structures, and magnetic moments of CnBi (n=1-20) clusters,
    Physics Letters A 375 (2011) 2338–2347 ( abstract )
  336. Hongxia Chen,
    First-principles study on the magnetic property of C-doped wurtzite ZnS,
    Physics Letters A 375 (2011) 2444–2447 ( abstract )
  337. Lingju Guo, Xiaohong Zheng, Zhi Zeng,
    Transition metal encapsulated hydrogenated silicon nanotubes: Silicon-based half-metal,
    Physics Letters A 375 (2011) 4209–4213 ( abstract )
  338. Ben-Fu Xu, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma,
    The geometric structure and electronic properties of Fe3O3+ clusters,
    Physica B: Condensed Matter 406 (2011) 200–204 ( abstract )
  339. Arunabhiram Chutia et al.,
    Local electronic and electrical properties of functionalized graphene nano flakes,
    Physica B: Condensed Matter 406 (2011) 1665–1672 ( abstract )
  340. L. H. Wang, Y. Guo, B. J. Ding,
    Effect of the encapsulation of Li atom on the electronic transport properties of C20F20 cage,
    Physica B: Condensed Matter 406 (2011) 3442–3445 ( abstract )
  341. Guifang Yuan et al.,
    Structural and electronic properties of neutral clusters Ga12X (X=C, Si, Ge, Sn, and Pb) and their anions from first principles,
    Physica B: Condensed Matter 406 (2011) 3498–3501 ( abstract )
  342. Thuy Trang Nguyen et al.,
    Magnetic state of the bulk, surface and nanoclusters of CaMnO3: A DFT study,
    Physica B: Condensed Matter 406 (2011) 3613–3621 ( abstract )
  343. Yu-Jie Bai, Hai-Ying Cheng, Hou-Qian Sun, Ning Xu, Kai-Ming Deng,
    Structures, stabilities and electronic properties of FePbn (n=1-14) clusters: Density-functional theory investigations,
    Physica B: Condensed Matter 406 (2011) 3781–3787 ( abstract )
  344. Lihui Sun, Jifan Hu, Feng Gao, Yongjia Zhang, Hongwei Qin,
    First-principle study of NO adsorption on the LaFeO3 (0 1 0) surface,
    Physica B: Condensed Matter 406 (2011) 4195–4108 ( abstract )
  345. H.W. Huang, Y. Pan, X.M. Wang, J. Yang, K. Xu,
    Investigation on densification of Al2O3/B4C ceramic by ab initio calculation and experiment,
    Physica B: Condensed Matter 406 (2011) 4539–4543 ( abstract )
  346. Xiu-Juan Zou, Kai Ning Ding, Yong Fan Zhang, Jun Qian Li,
    A DFT study of acetonitrile adsorption and decomposition on the TiO2 (110) surface,
    International Journal of Quantum Chemistry 111 (2011) 915–922 ( abstract )
  347. Dan A. Lerner, Dorothee Berthomieu, Elaine R. Maia,
    Modeling of the conformational flexibility and E/Z isomerism of thiazoximic acid and cefotaxime,
    International Journal of Quantum Chemistry 111 (2011) 1222–1238 ( abstract )
  348. Abhijit Chatterjee,
    Excited state reactivity index theory application for small moieties,
    International Journal of Quantum Chemistry 111 (2011) 3821–3830 ( abstract )
  349. Vladimir A. Basiuk,
    Electron smearing in DFT calculations: A case study of doxorubicin interaction with single-walled carbon nanotubes,
    International Journal of Quantum Chemistry 111 (2011) 4197–4205 ( abstract )
  350. Ben-Fu Xu, Chuan-Lu Yang, Mei-Shan Wang and Xiao-Guang Ma,
    The geometric, electronic and magnetic properties of FenOm+ (n+m=6) clusters: a density functional theory study,
    Molecular Physics 109 (2011) 1889–1899 ( abstract )
  351. Jian-Gang Yao, Zhao-Yun Tian and Yuan-Xu Wang,
    The electronic and magnetic properties of MnScN (N=2-10) clusters,
    Molecular Physics 109 (2011) 1957–1965 ( abstract )
  352. Dhawal Shah, Abdul Rajjak Shaikh, Xinxia Peng, Raj Rajagopalan,
    Effects of arginine on heat-induced aggregation of concentrated protein solutions,
    Biotechnology Progress 27 (2011) 513–520 ( abstract )
  353. G.S. Groenewold, A.D. Appelhans, M.E. McIlwain, G.L. Gresham,
    Characterization of coordination complexes by desorption electrospray mass spectrometry with a capillary target,
    International Journal of Mass Spectrometry 301 (2011) 136–142 ( abstract )
  354. Itaru Yamashita et al.,
    Computational Study on Carrier Injection in Ca/Poly(9,9'-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods,
    Japanese Journal of Applied Physics 50 (2011) 04DK02 ( abstract )
  355. Woo Sik Jeon et al.,
    The Ideal Doping Concentration in Phosphorescent Organic Light Emitting Devices,
    Japanese Journal of Applied Physics 50 (2011) 061603 ( abstract )
  356. Jing-Hua Guo and Hong Zhang,
    The effect of electric field on hydrogen storage for B/C/N sheets,
    Structural Chemistry 22 (2011) 1039–1045 ( abstract )
  357. T. Tokumasu, I. Ogawa, M. Koyama, T. Ishimoto, and A. Miyamoto,
    A DFT Study of Bond Dissociation Trends of Perfluorosulfonic Acid Membrane,
    Journal of the Electrochemical Society 158 (2011) B175–B179 ( abstract )
  358. Ken Tasaki, Alexander Goldberg, Martin Winter,
    On the difference in cycling behaviors of lithium-ion battery cell between the ethylene carbonate- and propylene carbonate-based electrolytes,
    Electrochimica Acta 56 (2011) 10424–10435 ( abstract )
  359. K.F.Khaled and N. S. Abdel-Shafi,
    Quantitative Structure and Activity Relationship Modeling Study of Corrosion Inhibitors: Genetic Function Approximation and Molecular Dynamics Simulation Methods,
    International Journal of Electrochemical Science 6 (2011) 4077–4094 ( article )
  360. Xiujuan Zou, Kaining Ding, Yonfang Zhang and Shanshan Yao,
    Acetonitrile adsorption and decomposition on the SnO2 (110) surface: a first-principles computation,
    Theoretical Chemistry Accounts 128 (2011) 63–67 ( abstract )
  361. Fei Yu, Guochun Yang, Shuixing Wu, Yun Geng and Zhongmin Su,
    Determination of the charge transport abilities of polymorphs [C6F5Cu]2(4,4'-bipy) with different interactions: a density functional theoretical investigation,
    Theoretical Chemistry Accounts 129 (2011) 45–51 ( abstract )
  362. Jing-xiang Zhao, Bo Gao, Qing-hai Cai, Xiao-guang Wang and Xuan-zhang Wang,
    Theoretical study of phenol adsorption on the (8, 0) silicon carbide nanotube,
    Theoretical Chemistry Accounts 129 (2011) 85–92 ( abstract )
  363. D. H. Wu, Y. F. Li and Z. Zhou,
    First-principles studies on doped graphene as anode materials in lithium-ion batteries,
    Theoretical Chemistry Accounts 130 (2011) 209–213 ( abstract )
  364. Fengyu Li et al.,
    What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10),
    Theoretical Chemistry Accounts 130 (2011) 341–352 ( abstract )
  365. Tomomi Shimazaki, Toshiya Suzuki and Momoji Kubo,
    Density functional theory study on quasi-three-dimensional oxidized platinum surface: phase transition between α-PtO2-like and β-PtO2-like structures,
    Theoretical Chemistry Accounts 130 (2011) 1031–1038 ( abstract )
  366. Bing Wei et al.,
    Synthesis, structure and electrochemical behaviour of 2,2-diferrocenylpropane-substituted dihydropyrazole derivatives,
    Journal of Organometallic Chemistry 696 (2011) 1574–1578 ( abstract )
  367. Young Do Kim et al.,
    Synthesis, application and investigation of structure-thermal stability relationships of thermally stable water-soluble azo naphthalene dyes for LCD red color filters,
    Dyes and Pigments 89 (2011) 1–8 ( abstract )
  368. Aniruddh Mukherji et al.,
    N-Doped CsTaWO6 as a New Photocatalyst for Hydrogen Production from Water Splitting Under Solar Irradiation,
    Advanced Functional Materials 21 (2011) 126–132 ( abstract )
  369. He Tian, Dominique Schryvers, Di Liu, Qing Jiang, Jan Van Humbeeck,
    Stability of Ni in nitinol oxide surfaces,
    Acta Biomaterialia 7 (2011) 892–899 ( abstract )
  370. Qing-Min Ma, Zun Xie, Bao-Ru Wang, Ying Liu, You-Cheng Li,
    Structure, stability and magnetic moments of the FenCr (n=1-12) clusters: All-electron density functional theory investigations,
    Solid State Communications 151 (2011) 806–810 ( abstract )
  371. Mingzhen Wei et al.,
    Electronic and magnetic properties of copper-family-element atom adsorbed graphene nanoribbons with zigzag edges,
    Solid State Communications 151 (2011) 1440–1443 ( abstract )
  372. Chira R. Bhattacharjee, Pankaj Goswami, Harun A.R. Pramanik, Pradip C. Paul, Paritosh Mondal,
    Reactivity of tris(acetylacetonato) iron(III) with tridentate [ONO] donor Schiff base as an access to newer mixed-ligand iron(III) complexes,
    Spectrochimica Acta Part A 78 (2011) 1408–1415 ( abstract )
  373. Xiao-liang Si et al.,
    Improved hydrogen desorption properties of ammonia borane by Ni-modified metal-organic frameworks,
    International Journal of Hydrogen Energy 36 (2011) 6698–6704 ( abstract )
  374. Jung Hyun Cho, Seung Jae Yang, Kunsil Lee, Chong Rae Park,
    Si-doping effect on the enhanced hydrogen storage of single walled carbon nanotubes and graphene,
    International Journal of Hydrogen Energy 36 (2011) 12286–12295 ( abstract )
  375. Mayur Ostwal, Rajinder Pal Singh, Steve F. Dec, Mark T. Lusk and J. Douglas Way,
    3-Aminopropyltriethoxysilane functionalized inorganic membranes for high temperature CO2/N2 separation,
    Journal of Membrane Science 369 (2011) 139–147 ( abstract )
  376. Samad Ahadian, Hiroshi Mizuseki, Yoshiyuki Kawazoe,
    Effects of hydration level, temperature, side chain and backbone flexibility of the polymer on the proton transfer in short-side-chain perfluorosulfonic acid membranes at low humidity conditions,
    Journal of Membrane Science 369 (2011) 339–349 ( abstract )
  377. Chira R. Bhattacharjee, Gobinda Das, Paritosh Mondal,
    Novel non-discoid chiral copper(II)-salen type [N2O2] donor Schiff base complexes with a cyclohexane diamine spacer: synthesis, electrochemistry, columnar mesomorphism and DFT study,
    Liquid Crystals 38 (2011) 441–449 ( abstract )
  378. Chira R. Bhattacharjee, Gobinda Das, Paritosh Mondal, S. Krishna Prasad and D.S. Shankar Rao,
    Plastic columnar mesomorphism in half-disc-shaped oxovanadium(IV) Schiff base complexes,
    Liquid Crystals 38 (2011) 615–623 ( abstract )
  379. Chira R. Bhattacharjee, Gobinda Das, Debraj Dhar Purkayastha, Paritosh Mondal,
    Synthesis, characterisation and mesomorphic properties of a homologous series of oxovanadium(iv) complexes containing a bidentate [N,O] donor Schiff base mesogen,
    Liquid Crystals 38 (2011) 717–727 ( abstract )
  380. Young-A Son, Seon-Yeong Gwon, Sung-Hoon Kim,
    Synthesis and Spectral Properties of a Highly Selective D-π-A Based Dye Chemosensor,
    Molecular Crystals and Liquid Crystals 538 (2011) 327–332 ( abstract )
  381. Young-Sung Kim and Young-A Son,
    Synthesis of 2,2-bithiophene Based Dye Sensor and Optical Properties Toward Metal Cations,
    Molecular Crystals and Liquid Crystals 551 (2011) 163–171 ( abstract )
  382. Lihui Sun et al.,
    Adsorption of CO on the O2 pre-adsorbed LaFeO3 (0 1 0) surface: A density functional theory study,
    Current Applied Physics 11 (2011) ( abstract )
  383. Md Abdul Shafeeuulla Khan, Ajeet Singh, Soumya Haldar, and Bishwajit Ganguly,
    Can Nitrilotriacetic Acid (NTA) Act as a Habit Modifier for Rock Salt Crystals? An Answer from Computational and Experimental Studies,
    Crystal Growth & Design 11 (2011) 1675–1682 ( abstract )
  384. Hongjun You et al.,
    Size Effect on Nanoparticle-Mediated Silver Crystal Growth,
    Crystal Growth & Design 11 (2011) 5449–5456 ( abstract )
  385. Jiejun Zhu et al.,
    Synthesis and growth mechanism of gold nanoplates with novel shapes,
    Journal of Crystal Growth 321 (2011) 124–130 ( abstract )
  386. Peng Ma, Lin Zhang, Shunguan Zhu, Houhe Chen,
    Synthesis, crystal structure and DFT calculation of an energetic perchlorate amine salt,
    Journal of Crystal Growth 335 (2011) 70–74 ( abstract )
  387. Fengyu Sheng, Chunxiang Xu, Jiyuan Guo, Gangyi Zhu, Qian Chen,,
    Structural, Electronic and Infrared Spectral Properties of ZnO Hexagonal Nanodisks with Different Saturate Conditions,
    Science of Advanced Materials 3 (2011) 709–718 ( abstract )
  388. Paul M. Jones et al.,
    Torsional Energy Barriers in Dimethyl Ether and Perfluoro-Dimethyl Ether: Electronic Structure Contributions,
    Tribology Letters 44 (2011) 177–185 ( abstract )
  389. Paul M. Jones et al.,
    The Influence of Ultraviolet Irradiation on the Surface Chemistry of Ztetraol Magnetic Hard Disk Lubricant: a Combined Temperature Programed Desorption and X-Ray Photoelectron Spectroscopic Study,
    Tribology Letters 44 (2011) 201–211 ( abstract )
  390. Nae-Jen Wang, Chung-Ming Sun, Wen-Sheng Chung,
    A specific and ratiometric chemosensor for Hg2+ based on triazole coupled ortho-methoxyphenylazocalix[4]arene,
    Tetrahedron 67 (2011) 8131–8139 ( abstract )
  391. A. Cruz-Torres, F. de L. Castillo-Alvarado, J. Ortiz-Lopez and J.S. Arellano,
    Hydrogen Storage on Scandium-Coated Toroidal Carbon Nanostructure C120 modeled with Density Functional Theory,
    Journal of New Materials for Electrochemical Systems 14 (2011) 223–228 ( abstract )
  392. Di Wang, Peng Zhu, Lijiang Hu,
    Study of POSS-Modified ZMS Exchanging Ammonia-Nitrogen in Water with Quantum Chemistry Program Based on DFT,
    Advanced Materials Research 183-185 (2011) 800–804 ( abstract )
  393. Sheng Qian Ma,
    First-Principles Study of Hydrogen Molecules Adsorbed on Al-Doped BN Sheets,
    Advanced Materials Research 197-198 (2011) 701–704 ( abstract )
  394. Wen Xue Zhang, Xin Hu, Xiao Bin Lin, Cheng He,
    Zr-Catalyzed Hydrogen Chemisorptions on an Al Surface,
    Advanced Materials Research 197-198 (2011) 1096–1099 ( abstract )
  395. Shui Lian Chi, Ming Chen, Song Lin Peng,
    CO Adsorption on the AunS(n=1~6) Clusters: The First-Principles Study,
    Advanced Materials Research 341–342 (2011) 42–47 ( abstract )
  396. Katrin Margulis-Goshen, Michal Weitman, Dan Thomas Major, Shlomo Magdassi,
    Inhibition of crystallization and growth of celecoxib nanoparticles formed from volatile microemulsions,
    Journal of Pharmaceutical Sciences 100 (2011) 4390–4400 ( abstract )
  397. Yudong Du, Wenkai Chen, Yongfan Zhang, Xin Guo,
    Study of CO adsorption on perfect and defective pyrite(100) surfaces by density functional theory,
    Journal of Natural Gas Chemistry 20 (2011) 60–64 ( abstract )
  398. Xiangjun Kuang, Xinqiang Wang and Gaobin Liu,
    Geometrical structures and dissociation channels of MPn+ (M = Fe, Co or Ni; n = 2, 4, 6 or 8) binary cluster ions,
    Transition Metal Chemistry 36 (2011) 45–51 ( abstract )
  399. Xiangjun Kuang, Xinqiang Wang and Gaobin Liu,
    Structural, electronic and magnetic properties of small gold clusters with a copper impurity,
    Transition Metal Chemistry 36 (2011) 643–652 ( abstract )
  400. Jung-Young Park, Seon-Yeong Gwon, Nam-Sik Yoon, Young-A Son and Sung-Hoon Kim,
    Isophorone and pyrrole based push-pull system dye: Design, preparation and spectral switching on pH/fluoride ion,
    Fibers and Polymers 12 (2011) 692–695 ( abstract )
  401. Jung-Young Park, Seon-Yeong Gwon, Nam-Sik Yoon, Young-A Son and Sung-Hoon Kim,
    Novel triazacarbocyanine dye sensor synthesis: pH switching effect,
    Fibers and Polymers 12 (2011) 976–978 ( abstract )
  402. Sonia E. Letant et al.,
    Application of density functional theory to the investigation of polymer degradation: Example of cross-linked ethylene-vinyl acetate-vinyl alcohol (EVA-OH) terpolymer de-acetylation,
    Polymer Degradation and Stability 96 (2011) 2019–2028 ( abstract )
  403. LiQun Chen and Tao Yu,
    The effect of boron on the electronic structure of dislocation in NiAl,
    SCIENCE CHINA Physics, Mechanics & Astronomy 54 (2011) 815–820 ( abstract )
  404. LiZhao Liu, HaiLi Gao, JiJun Zhao and JianPing Lu,
    Quantum conductance of armchair carbon nanocoils: roles of geometry effects,
    SCIENCE CHINA Physics, Mechanics & Astronomy 54 (2011) 841–845 ( abstract )
  405. Seung Mi Lee and Young Hee Lee,
    Structures and Stabilities of Directly-linked and Oxygen-bridged Fullerene Dimers: A Density-functional-theory Study,
    Journal of Korean Physical Society 58 (2011) 482–486 ( abstract )
  406. Jia Zhi-Chun, Hu Zhen-Peng, Zhao Ai-Di, Li Zhen-Yu and Li Bin,
    Scanning Tunneling Spectroscopy of Metal Phthalocyanines on a Au(111) Surface with a Ni Tip,
    Chinese Physics Letters 28 (2011) 076802 ( abstract )
  407. Yan Liu et al.,
    Transformation from AA to AB-Stacked Bilayer Graphene on α-SiO2 under an Electric Field,
    Chinese Physics Letters 28 (2011) 087303 ( abstract )
  408. Tao Wang et al.,
    The Tunable Bandgap of AB-Stacked Bilayer Graphene on SiO2 with H2O Molecule Adsorption,
    Chinese Physics Letters 28 (2011) 117302 ( abstract )
  409. Tian Fu-Yang and Shen Jiang,
    Density-functional study of CO adsorbed on RhN (N = 2-19) clusters ,
    Chinese Physics B 20 (2011) 123101 ( abstract )
  410. Shu-juan Li, Shu-lai Lei, Jing Huang and Qun-xiang Li,
    First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene,
    Chinese Journal of Chemical Physics 24 (2011) 439–443 ( abstract )
  411. Ge Gui-Xian et al.,
    Density Functional Theory Study on the Structural and Electronic Properties of Ge(SiO2)n Clusters,
    Chinese Journal of Structural Chemistry 30 (2011) 913–919 ( abstract )
  412. Wang Yu-Hang, Chen Yong, Li Jun-Qian,
    Theoretical Study of N2O Adsorption and Decomposition on the InN (0001) Surface,
    Chinese Journal of Structural Chemistry 30 (2011) 1154–1160 ( abstract )
  413. Chen Lin-Gang, Chen Yong, Xiao He-Yang, Li Hao-Hong, Li Jun-Qian,
    Addition Reaction of Fe(CO)n (n = 3~5) on Fullerene C50, C60, and C70: A Density Functional Theory Study,
    Chinese Journal of Structural Chemistry 30 (2011) 1161–1167 ( abstract )
  414. Huang bin, Qian Yong, Chen Quan-Shui,
    DFT study on the Effect of Hydrogen-bond Formation on the Adsorption of Aminotriazines on Graphene,
    Chinese Journal of Structural Chemistry 30 (2011) 1742–1750 ( abstract )
  415. Zhou Dianwu, Liu Jinshui, Xu Shaohua, Peng Ping,
    First-principle calculations of structural stabilities and elastic properties of Al2Sr and Mg2Sr phases,
    Acta Metallurgica Sinica 47 (2011) 1315–1320 ( article )
  416. Yu-qiong Li, Jian-hua Chen, Ye Chen, Jin Guo,
    Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite,
    Transactions of Nonferrous Metals Society of China 21 (2011) 1887–1895 ( article )
  417. Aarti Srirangarajan and Mousumi Upadhyay Kahaly,
    Ab Initio Study of Topological Defects in Single Walled Carbon Nanotubes and their Effect on Gas Sensing Mechanism,
    AIP Conf. Proc. Enabling Science And Nanotechnology 1341 (2011) 379–383 ( abstract )
  418. Xu Zong, Aniruddh Mukherji, Gao Qing Lu, and Lianzhou Wang,
    New layered semiconductors for efficient photoelectrochemical hydrogen and oxygen generation,
    Proc. SPIE Structure Control for Solar Hydrogen 8109 (2011) 81090R ( abstract )
  419. O. Lyubimova, X. Liu, S. Gusarov, A.E. Kobryn, A. Kovalenko,
    Solvation structure and gelation ability of polyelectrolytes: predictions by quantum chemistry methods and integral equation theory of molecular liquids,
    Procedia Computer Science 4 (2011) 1186–1192 ( abstract )
  420. X.-J. Kuang, X.-Q. Wang and G.-B. Liu,
    All-electron Scalar Relativistic Calculation of the Adsorption of NCO Species onto Small Copper Clusters,
    Journal of Iranian Chemical Society 8 (2011) 750–761 ( abstract )

Browse By:

How to Innovate faster: A materials science webinar series