BIOVIA Materials Studio

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

DMol3 Scientific References - 2015

  1. Bo Wu et al.,
    Molecular magnetic switch for a metallofullerene,
    Nature Communications 6 (2015) 6468 ( abstract )
  2. Zhenxin Zhang et al.,
    Ultrathin inorganic molecular nanowire based on polyoxometalates,
    Nature Communications 6 (2015) 7731 ( abstract )
  3. Jinseon Kim et al.,
    Direct exfoliation and dispersion of two-dimensional materials in pure water via temperature control,
    Nature Communications 6 (2015) 8294 ( abstract )
  4. Sheng-Qun Su et al.,
    Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex,
    Nature Communications 6 (2015) 8810 ( abstract )
  5. Brian K. VanLeeuwen & Venkatraman Gopalan,
    The antisymmetry of distortions,
    Nature Communications 6 (2015) 8818 ( abstract )
  6. Songkil Kim et al.,
    Localized conductive patterning via focused electron beam reduction of graphene oxide,
    Applied Physics Letters 106 (2015) 133109 ( abstract )
  7. Dinh Loc Duong, Si Young Lee, Seong Kyu Kim and Young Hee Lee,
    Graphene/ferroelectrics/graphene hybrid structure: Asymmetric doping of graphene layers,
    Applied Physics Letters 106 (2015) 243104 ( abstract )
  8. Yongsheng Tao, Hongying Mao and Pimo He,
    Electronic and structural properties at the interface between CuPc and graphene,
    Journal of Applied Physics 117 (2015) 013701 ( abstract )
  9. Ming-Yue Zhou, Chun-Sheng Liu and Xiaohong Yan,
    Tuning negative differential resistance in single-atomic layer boron-silicon sheets,
    Journal of Applied Physics 117 (2015) 114307 ( abstract )
  10. Joanne E. Stubbs et al.,
    UO2 Oxidative Corrosion by Nonclassical Diffusion,
    Physical Review Letters 114 (2015) 246103 ( abstract )
  11. Pan Guo et al.,
    Water-COOH Composite Structure with Enhanced Hydrophobicity Formed by Water Molecules Embedded into Carboxyl-Terminated Self-Assembled Monolayers,
    Physical Review Letters 115 (2015) 186101 ( abstract )
  12. M. Akai-Kasaya, Y. Okuaki, S. Nagano, T. Mitani, and Y. Kuwahara,
    Coulomb Blockade in a Two-Dimensional Conductive Polymer Monolayer,
    Physical Review Letters 115 (2015) 196801 ( abstract )
  13. J. Heidler et al.,
    Manipulating magnetism in La0.7Sr0.3MnO3 via piezostrain,
    Physical Review B 91 (2015) 024406 ( abstract )
  14. Balasaheb J. Nagare, Dilip G. Kanhere, and Sajeev Chacko,
    Structural and electronic properties of sodium clusters under confinement,
    Physical Review B 91 (2015) 054112 ( abstract )
  15. Wen Fan et al.,
    Vibrational spectrum renormalization by enforced coupling across the van der Waals gap between MoS2 and WS2 monolayers,
    Physical Review B 92 (2015) 241408 ( abstract )
  16. N. Osiecka, M. Massalska-Arodz, Z. Galewski, K. Chledowska, and A. Bak,
    Effect of flip-flop motion on dielectric spectra of highly ordered liquid crystals,
    Physical Review E 92 (2015) 052503 ( abstract )
  17. Ian Dance,
    What is the trigger mechanism for the reversal of electron flow in oxygen-tolerant [NiFe] hydrogenases?
    Chemical Science 6 (2015) 1433-1443 ( abstract )
  18. Li-Ming Yang et al.,
    Two-Dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding,
    J. Am. Chem. Soc. 137 (2015) 2757-2762 ( abstract )
  19. Chunyan Liu, Yong Pei, Hui Sun, and Jing Ma,
    The Nucleation and Growth Mechanism of Thiolate-Protected Au Nanoclusters,
    J. Am. Chem. Soc. 137 (2015) 15809-15816 ( abstract )
  20. Weihua Wang et al.,
    CO2 Capture and Separation from N2/CH4 Mixtures by Co@B8/Co@B8- and M@B9/M@B9- (M = Ir, Rh, Ru) Clusters: A Theoretical Study,
    J. Phys. Chem. A 119 (2015) 796-805 ( abstract )
  21. Shi-Tu Pei et al.,
    Properties of Ammonium Ion-Water Clusters: Analyses of Structure Evolution, Noncovalent Interactions, and Temperature and Humidity Effects,
    J. Phys. Chem. A 119 (2015) 3035-3047 ( abstract )
  22. Minjie Li et al.,
    Theoretical Study of Acene-Bridged Dyes for Dye-Sensitized Solar Cells,
    J. Phys. Chem. A 119 (2015) 3299-3309 ( abstract )
  23. Meng Zhang et al.,
    First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAun (n = 1-7),
    J. Phys. Chem. A 119 (2015) 3458-3470 ( abstract )
  24. Sha-Sha Lv et al.,
    Stability of Hydrated Methylamine: Structural Characteristics and H2N...H-O Hydrogen Bond,
    J. Phys. Chem. A 119 (2015) 3770-3779 ( abstract )
  25. Jolanta Natalia Latosinska, Magdalena Latosinska, Marzena Agnieszka Tomczak, Wojciech Medycki
    Conformational Stability and Thermal Pathways of Relaxation in Triclosan (Antibacterial/Excipient/Contaminant) in Solid-State: Combined Spectroscopic (1H NMR) and Computational (Periodic DFT) Study,
    J. Phys. Chem. A 119 (2015) 4864-4874 ( abstract )
  26. Xiaoxiao Cao, Yan Su, and Jijun Zhao,
    Stability and Vibrations of Guest Molecules in the Type II Clathrate Hydrate: A First-Principles Study of Solid Phase,
    J. Phys. Chem. A 119 (2015) 7063-7069 ( abstract )
  27. Sha-Sha Lv et al.,
    Properties and Atmospheric Implication of Methylamine-Sulfuric Acid-Water Clusters,
    J. Phys. Chem. A 119 (2015) 8657-8666 ( abstract )
  28. Lingli Tang, Ruili Shi, Yan Su, and Jijun Zhao,
    Structures, Stabilities, and Spectra Properties of Fused CH4 Endohedral Water Cage (CH4)m(H2O)n Clusters from DFT-D Methods,
    J. Phys. Chem. A 119 (2015) 10971-10979 ( abstract )
  29. Wei Fa, Shuang Chen, Seema Pande, and Xiao Cheng Zeng,
    Stability of Metal-Encapsulating Boron Fullerene B40,
    J. Phys. Chem. A 119 (2015) 11208-11214 ( abstract )
  30. Li-Xia Zhao, Meng Zhang, Hong-Yu Zhang, Xiao-Juan Feng, and You-Hua Luo,
    Unraveling Special Structures and Properties of Gold-Covered Gold-Core Cage on Au33-42 Nanoparticles,
    J. Phys. Chem. A 119 (2015) 11922-11927 ( abstract )
  31. Jing Zhao, Justin Moretto, Peter Le, and Stefan Franzen,
    Measurement of Internal Substrate Binding in Dehaloperoxidase-Hemoglobin by Competition with the Heme-Fluoride Binding Equilibrium,
    J. Phys. Chem. B 119 (2015) 2827-2838 ( abstract )
  32. Marco V. Velarde, Marco Gallo, P. A. Alonso, A. D. Miranda, and J. M. Dominguez,
    DFT Study of the Energetic and Noncovalent Interactions between Imidazolium Ionic Liquids and Hydrofluoric Acid,
    J. Phys. Chem. B 119 (2015) 5002-5009 ( abstract )
  33. Jingjing Ji et al.,
    Mechanism of 2-Ethylhexenal Hydrogenation on Pd(111): A Density Functional Study,
    J. Phys. Chem. C 119 (2015) 1809-1817 ( abstract )
  34. Hui-Hsu Gavin Tsai, Chun-Jui Tan, and Wen-Hsin Tseng,
    Electron Transfer of Squaraine-Derived Dyes Adsorbed on TiO2 Clusters in Dye-Sensitized Solar Cells: A Density Functional Theory Investigation,
    J. Phys. Chem. C 119 (2015) 4431-4443 ( abstract )
  35. Moussab Harb,
    First-Principles Investigation of Optoelectronic and Redox Properties of (Ta1-xNbx)ON Compounds for Photocatalysisn,
    J. Phys. Chem. C 119 (2015) 4565-4572 ( abstract )
  36. Filip Zasada et al.,
    Density Functional Theory Modeling and Time-of-Flight Secondary Ion Mass Spectrometric and X-ray Photoelectron Spectroscopic Investigations into Mechanistic Key Events of Coronene Oxidation: Toward Molecular Understanding of Soot Combustion,
    J. Phys. Chem. C 119 (2015) 6568-6580 ( abstract )
  37. Hongyan Guo et al.,
    CO2 Capture on h-BN Sheet with High Selectivity Controlled by External Electric Field,
    J. Phys. Chem. C 119 (2015) 6912-6917 ( abstract )
  38. Hubert Chevreau et al.,
    Concentration-Dependent Binding of CO2 and CD4 in UiO-66(Zr),
    J. Phys. Chem. C 119 (2015) 6980-6987 ( abstract )
  39. Yongliang Yong et al.,
    Ag7Au6 Cluster as a Potential Gas Sensor for CO, HCN, and NO Detection,
    J. Phys. Chem. C 119 (2015) 7534-7540 ( abstract )
  40. Yan Fang Liu et al.,
    Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells,
    J. Phys. Chem. C 119 (2015) 8417-8430 ( abstract )
  41. Zhimin Li et al.,
    Electric-Field-Induced Structural and Electronic Changes and Decomposition of Crystalline Lead Azide: A Computational Study,
    J. Phys. Chem. C 119 (2015) 8431-8437 ( abstract )
  42. Yuan Tian and Karin Larsson,
    Protein-Functionalized Diamond Surfaces in a Water Solvent: A Theoretical Approach,
    J. Phys. Chem. C 119 (2015) 8608-8618 ( abstract )
  43. Takashi Kamachi et al.,
    Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen Peroxide Production,
    J. Phys. Chem. C 119 (2015) 8748-8754 ( abstract )
  44. Feiyu Diao et al.,
    Preferential Attachments of Organic Dyes onto {101} Facets of TiO2 Nanoparticles,
    J. Phys. Chem. C 119 (2015) 8960-8965 ( abstract )
  45. Juan Zhong, Xianqiong Tang, Jian Tang, Jingcang Su, and Yong Pei,
    Density Functional Theory Studies on Structure, Ligand Exchange, and Optical Properties of Ligand-Protected Gold Nanoclusters: Thiolate versus Selenolate,
    J. Phys. Chem. C 119 (2015) 9205-9214 ( abstract )
  46. Jing Xu et al.,
    Two-Dimensional Self-Assembly of a Pair of Triangular Macrocycles Studied by STM,
    J. Phys. Chem. C 119 (2015) 9227-9233 ( abstract )
  47. Minjie Li et al.,
    Theoretical Study of WS-9-Based Organic Sensitizers for Unusual Vis/NIR Absorption and Highly Efficient Dye-Sensitized Solar Cells,
    J. Phys. Chem. C 119 (2015) 9782-9790 ( abstract )
  48. Pongthep Prajongtat and Thomas Dittrich,
    Precipitation of CH3NH3PbCl3 in CH3NH3PbI3 and Its Impact on Modulated Charge Separation,
    J. Phys. Chem. C 119 (2015) 9926-9933 ( abstract )
  49. Pu Wang, Xianqiong Tang, Jian Tang, and Yong Pei,
    Density Functional Theory (DFT) Studies of CO Oxidation over Nanoporous Gold: Effects of Residual Ag and CO Self-Promoting Oxidation,
    J. Phys. Chem. C 119 (2015) 10345-10354 ( abstract )
  50. Adriana Trinchero, Simon Klacar, Lauro Oliver Paz-Borbon, Anders Hellman, and Henrik Gronbeck,
    Oxidation at the Subnanometer Scale,
    J. Phys. Chem. C 119 (2015) 10797-10803 ( abstract )
  51. Xiaoming Huang et al.,
    Structures and Electronic Properties of V3Sin- (n = 3-14) Clusters: A Combined Ab Initio and Experimental Study,
    J. Phys. Chem. C 119 (2015) 10987-10994 ( abstract )
  52. Hideki Tanaka, Shotaro Hiraide, Atsushi Kondo, and Minoru T. Miyahara,
    Modeling and Visualization of CO2 Adsorption on Elastic Layer-Structured Metal-Organic Framework-11: Toward a Better Understanding of Gate Adsorption Behavior,
    J. Phys. Chem. C 119 (2015) 11533-11543 ( abstract )
  53. Thi D. Ta, A. Kiet Tieu, Hongtao Zhu, and Buyung Kosasih,
    Adsorption of Normal-Alkanes on Fe(110), FeO(110), and Fe2O3(0001): Influence of Iron Oxide Surfaces,
    J. Phys. Chem. C 119 (2015) 12999-13010 ( abstract )
  54. Guoping Gao et al.,
    Charge Mediated Semiconducting-to-Metallic Phase Transition in Molybdenum Disulfide Monolayer and Hydrogen Evolution Reaction in New 1T' Phase,
    J. Phys. Chem. C 119 (2015) 13124-13128 ( abstract )
  55. Wen Wu Xu and Yi Gao,
    Unraveling the Atomic Structures of the Au68(SR)34 Nanoparticles,
    J. Phys. Chem. C 119 (2015) 14224-14229 ( abstract )
  56. Bingkai Zhang, Jing Liu, and Fenghua Shen,
    Heterogeneous Mercury Oxidation by HCl over CeO2 Catalyst: Density Functional Theory Study,
    J. Phys. Chem. C 119 (2015) 15047-15055 ( abstract )
  57. Fuzhu Liu, Chao Wu, Guang Yang, and Shengchun Yang,
    CO Oxidation over Strained Pt(100) Surface: A DFT Study,
    J. Phys. Chem. C 119 (2015) 15500-15505 ( abstract )
  58. Chun-Ran Chang, Bo Long, Xiao-Feng Yang, and Jun Li,
    Theoretical Studies on the Synergetic Effects of Au-Pd Bimetallic Catalysts in the Selective Oxidation of Methanol,
    J. Phys. Chem. C 119 (2015) 16072-16081 ( abstract )
  59. Sai Kumar Ramadugu and Sara E. Mason,
    DFT Study of Antimony(V) Oxyanion Adsorption on α-Al2O3(1-102),
    J. Phys. Chem. C 119 (2015) 18149-18159 ( abstract )
  60. Brita Abrahamsson and Henrik Gronbeck,
    NOx Adsorption on ATiO3(001) Perovskite Surfaces,
    J. Phys. Chem. C 119 (2015) 18495-18503 ( abstract )
  61. Ireneusz Natkaniec et al.,
    Computationally Supported Neutron Scattering Study of Parent and Chemically Reduced Graphene Oxide,
    J. Phys. Chem. C 119 (2015) 18650-18662 ( abstract )
  62. Jiling Li, Hongyu Zhang, and Guowei Yang,
    Ultrahigh-Capacity Molecular Hydrogen Storage of a Lithium-Decorated Boron Monolayer,
    J. Phys. Chem. C 119 (2015) 19681-19688 ( abstract )
  63. Qianqian Wang, Hegoi Manzano, Yanhua Guo, Inigo Lopez-Arbeloa, and Xiaodong Shen,
    Hydration Mechanism of Reactive and Passive Dicalcium Silicate Polymorphs from Molecular Simulations,
    J. Phys. Chem. C 119 (2015) 19689-19875 ( abstract )
  64. Lianming Zhao et al.,
    The Oxidation of Methanol on PtRu(111): A Periodic Density Functional Theory Investigation,
    J. Phys. Chem. C 119 (2015) 20389-20400 ( abstract )
  65. Zhuan Ji et al.,
    Anchoring Lithium Polysulfides via Affinitive Interactions: Electrostatic Attraction, Hydrogen Bonding, or in Parallel?
    J. Phys. Chem. C 119 (2015) 20495-20502 ( abstract )
  66. Pengzi Wang et al.,
    Fluorine-Doped Carbon Particles Derived from Lotus Petioles as High-Performance Anode Materials for Sodium-Ion Batteries,
    J. Phys. Chem. C 119 (2015) 21336-21344 ( abstract )
  67. Marlies Hankel, Delai Ye, Lianzhou Wang, and Debra J. Searles,
    Lithium and Sodium Storage on Graphitic Carbon Nitride,
    J. Phys. Chem. C 119 (2015) 21921-21927 ( abstract )
  68. Wenbin Xu et al.,
    Effect of Modified Metal Center in Ligand for CO2 Capture in Novel Zr-Based Porphyrinic Metal-Organic Frameworks: A Computational Investigation,
    J. Phys. Chem. C 119 (2015) 21943-21951 ( abstract )
  69. Jingxiang Zhao and Zhongfang Chen,
    Carbon-Doped Boron Nitride Nanosheet: An Efficient Metal-Free Electrocatalyst for the Oxygen Reduction Reaction,
    J. Phys. Chem. C 119 (2015) 26348-26354 ( abstract )
  70. Vijaya Sundar Jeyaraj, M. Kamaraj, and V. Subramanian,
    Generalized Reaction Mechanism for the Selective Aerobic Oxidation of Aryl and Alkyl Alcohols over Nitrogen-Doped Graphene,
    J. Phys. Chem. C 119 (2015) 26438-26450 ( abstract )
  71. Peng Zhang, Xiuli Hou, Lei Liu, Jianli Mi, and Mingdong Dong,
    Two-Dimensional π-Conjugated Metal Bis(dithiolene) Complex Nanosheets as Selective Catalysts for Oxygen Reduction Reaction,
    J. Phys. Chem. C 119 (2015) 28028-28037 ( abstract )
  72. Joyeth B. Dorado et al.,
    S-Nitrosation of Aminothiones,
    J. Org. Chem. 80 (2015) 6951-6958 ( abstract )
  73. Soichiro Matsunaga, Taro Yamada, Toshihide Kobayashi, and Maki Kawai,
    Scanning Tunneling Microscope Observation of the Phosphatidylserine Domains in the Phosphatidylcholine Monolayer,
    Langmuir 31 (2015) 5449-5455 ( abstract )
  74. Ping Wu, Pan Du, Hui Zhang and Chenxin Cai,
    Graphyne-supported single Fe atom catalysts for CO oxidation,
    Physical Chemistry Chemical Physics 17 (2015) 1441-1449 ( abstract )
  75. Tara P. Pandey et al.,
    Interplay between water uptake, ion interactions, and conductivity in an e-beam grafted poly(ethylene-co-tetrafluoroethylene) anion exchange membrane,
    Physical Chemistry Chemical Physics 17 (2015) 4367-4378 ( abstract )
  76. Jie-Wei Li et al.,
    Revealing the interactions between pentagon-octagon-pentagon defect graphene and organic donor/acceptor molecules: a theoretical study,
    Physical Chemistry Chemical Physics 17 (2015) 4919-4925 ( abstract )
  77. Shansheng Yu, Weitao Zheng, Zhimin Ao and Sean Li,
    Confinement of massless Dirac fermions in the graphene matrix induced by the B/N heteroatoms,
    Physical Chemistry Chemical Physics 17 (2015) 5586-5593 ( abstract )
  78. Ibrahim A. Suleiman et al.,
    Thermodynamic stability and structure of cuprous chloride surfaces: a DFT investigation,
    Physical Chemistry Chemical Physics 17 (2015) 7038-7045 ( abstract )
  79. C. Solis-Calero, J. Ortega-Castro, A. Hernandez-Laguna, J. Frau and F. Munoz,
    A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(ε)-(carboxymethyl)lysine from glyoxal and L-lysine,
    Physical Chemistry Chemical Physics 17 (2015) 8210-8222 ( abstract )
  80. Meixia Xiao et al.,
    Tuning electronic and magnetic properties of GaN nanosheets by surface modifications and nanosheet thickness,
    Physical Chemistry Chemical Physics 17 (2015) 8692-8698 ( abstract )
  81. Qiaohong Li et al.,
    Insights into the reaction mechanism of CO oxidative coupling to dimethyl oxalate over palladium: a combined DFT and IR study,
    Physical Chemistry Chemical Physics 17 (2015) 9126-9134 ( abstract )
  82. Xiu-Qiu Peng, Yi-Rong Liu, Teng Huang, Shuai Jiang and Wei Huang,
    Interaction of gas phase oxalic acid with ammonia and its atmospheric implications,
    Physical Chemistry Chemical Physics 17 (2015) 9552-9563 ( abstract )
  83. W. X. Zhang, T. Li, S. B. Gong, C. He and L. Duan,
    Tuning the electronic and magnetic properties of graphene-like AlN nanosheets by surface functionalization and thickness,
    Physical Chemistry Chemical Physics 17 (2015) 10919-10924 ( abstract )
  84. Jose X. Lima Neto et al.,
    A quantum biochemistry investigation of willardiine partial agonism in AMPA receptors,
    Physical Chemistry Chemical Physics 17 (2015) 13092-13103 ( abstract )
  85. Bin Liu et al.,
    Visible-light photocatalysis in Cu2Se nanowires with exposed {111} facets and charge separation between (111) and (-1-1-1) polar surfaces,
    Physical Chemistry Chemical Physics 17 (2015) 13280-13289 ( abstract )
  86. Xiaofeng Wang et al.,
    CO2 sensing of La0.875Ca0.125FeO3 in wet vapor: a comparison of experimental results and first-principles calculations,
    Physical Chemistry Chemical Physics 17 (2015) 13733-13742 ( abstract )
  87. Hongfang Yang, Mengzhen Chen, Xinyu Song and Yuxiang Bu,
    Structural fluctuation governed dynamic diradical character in pentacene,
    Physical Chemistry Chemical Physics 17 (2015) 13904-13914 ( abstract )
  88. Li-Ming Yang et al.,
    Post-anti-van't Hoff-Le Bel motif in atomically thin germanium-copper alloy film,
    Physical Chemistry Chemical Physics 17 (2015) 17545-17551 ( abstract )
  89. Lei Li et al.,
    Anisotropic relaxation of a CuO/TiO2 surface under an electric field and its impact on visible light absorption: ab initio calculations,
    Physical Chemistry Chemical Physics 17 (2015) 17880-17886 ( abstract )
  90. Alireza Movahedi, Angelica Lundin, Nina Kann, Magnus Nyden and Kasper Moth-Poulsen,
    Cu(I) stabilizing crosslinked polyethyleneimine,
    Physical Chemistry Chemical Physics 17 (2015) 18327-18336 ( abstract )
  91. Xilin Zhang et al.,
    Single Pt atom stabilized on nitrogen doped graphene: CO oxidation readily occurs via the tri-molecular Eley-Rideal mechanism,
    Physical Chemistry Chemical Physics 17 (2015) 20006-20013 ( abstract )
  92. Hongyu Zhang, Youhua Luo, Xiaojuan Feng, Lixia Zhao and Meng Zhang,
    Flexible band gap tuning of hexagonal boron nitride sheets interconnected by acetylenic bonds,
    Physical Chemistry Chemical Physics 17 (2015) 20376-20381 ( abstract )
  93. Qi Liang Lu, Qi Quan Luo, Yi De Li and Shou Guo Huang,
    DFT study on endohedral and exohedral B38 fullerenes: M@B38 (M = Sc, Y, Ti) and M@B38 (M = Nb, Fe, Co, Ni),
    Physical Chemistry Chemical Physics 17 (2015) 20897-20902 ( abstract )
  94. Jose M. Mendez-Reyes et al.,
    Gold as an intruder in ZnO nanowires,
    Physical Chemistry Chemical Physics 17 (2015) 21525-21532 ( abstract )
  95. Yuhang Li, Guoyu Zhong, Hao Yu, Hongjuan Wang and Feng Peng,
    O2 and H2O2 transformation steps for the oxygen reduction reaction catalyzed by graphitic nitrogen-doped carbon nanotubes in acidic electrolyte from first principles calculations,
    Physical Chemistry Chemical Physics 17 (2015) 21950-21959 ( abstract )
  96. Hsin-Tsung Chen and Chen-Wei Chan,
    Promoting ethylene epoxidation on gold nanoclusters: self and CO induced O2 activation,
    Physical Chemistry Chemical Physics 17 (2015) 22336-22341 ( abstract )
  97. C. He, W. X. Zhang, T. Li, L. Zhao and X. G. Wang,
    Tunable electronic and magnetic properties of monolayer MoS2 on decorated AlN nanosheets: a van der Waals density functional study,
    Physical Chemistry Chemical Physics 17 (2015) 23207-23213 ( abstract )
  98. Fengyu Li, Kaixiong Tu, Haijun Zhang and Zhongfang Chen,
    Flexible structural and electronic properties of a pentagonal B2C monolayer via external strain: a computational investigation,
    Physical Chemistry Chemical Physics 17 (2015) 24151-24156 ( abstract )
  99. Siqi Zhang et al.,
    Solution concentration controlled self-assembling structure with host-guest recognition at the liquid-solid interface,
    Physical Chemistry Chemical Physics 17 (2015) 24462-24467 ( abstract )
  100. Satoshi Muratsugu et al.,
    Formation and nitrile hydrogenation performance of Ru nanoparticles on a K-doped Al2O3 surface,
    Physical Chemistry Chemical Physics 17 (2015) 24791-24802 ( abstract )
  101. Moussab Harb,
    Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations,
    Physical Chemistry Chemical Physics 17 (2015) 25244-25249 ( abstract )
  102. Xiuxiu Wu et al.,
    Excess electron reactivity in amino acid aqueous solution revealed by ab initio molecular dynamics simulation: anion-centered localization and anion-relayed electron transfer dissociation,
    Physical Chemistry Chemical Physics 17 (2015) 26854-26863 ( abstract )
  103. Xin Xiang, Guikai Zhang, Xiaolin Wang, Tao Tang and Yan Shi,
    A new perspective on the process of intrinsic point defects in α-Al2O3,
    Physical Chemistry Chemical Physics 17 (2015) 29134-29141 ( abstract )
  104. Xin Chen,
    Graphyne nanotubes as electrocatalysts for oxygen reduction reaction: the effect of doping elements on the catalytic mechanisms,
    Physical Chemistry Chemical Physics 17 (2015) 29340-29343 ( abstract )
  105. Kuiwei Yang, Minhua Zhang and Yingzhe Yu,
    Direct versus hydrogen-assisted CO dissociation over stepped Ni and Ni3Fe surfaces: a computational investigation,
    Physical Chemistry Chemical Physics 17 (2015) 29616-29627 ( abstract )
  106. Yongling Guo et al.,
    Atomistic bond relaxation, energy entrapment, and electron polarization of the RbN and CsN clusters (N = 58),
    Physical Chemistry Chemical Physics 17 (2015) 30389-30397 ( abstract )
  107. Liyan Feng, Yuejie Liu and Jingxiang Zhao,
    Fe- and Co-P4-embedded graphenes as electrocatalysts for the oxygen reduction reaction: theoretical insights,
    Physical Chemistry Chemical Physics 17 (2015) 30687-30694 ( abstract )
  108. Vito Di Noto et al.,
    Interplay between solid state transitions, conductivity mechanisms, and electrical relaxations in a [PVBTMA] [Br]-b-PMB diblock copolymer membrane for electrochemical applications,
    Physical Chemistry Chemical Physics 17 (2015) 31125-31139 ( abstract )
  109. Qiaohong Li, Yongqin Wei, Rongjian Sa, Zuju Ma and Kechen Wu,
    A novel Pd3O9@α-Al2O3 catalyst under a hydroxylated effect: high activity in the CO oxidation reaction,
    Physical Chemistry Chemical Physics 17 (2015) 32140-32148 ( abstract )
  110. Aslihan Sumer and Santanu Chaudhuri,
    Opening gates to oxygen reduction reactions on Cu(111) surface,
    The Journal of Chemical Physics 142 (2015) 124703 ( abstract )
  111. Shao-Gang Xu, Yu-Jun Zhao, Ji-Hai Liao and Xiao-Bao Yang,
    Understanding the stable boron clusters: A bond model and first-principles calculations based on high-throughput screening,
    The Journal of Chemical Physics 142 (2015) 214307 ( abstract )
  112. Ling-ju Guo, Zhi Zeng and Tao He,
    From 1D chain to 3D network: A theoretical study on TiO2 low dimensional structures,
    The Journal of Chemical Physics 142 (2015) 224305 ( abstract )
  113. Li-Ming Yang, Matthew Dornfeld, Pik-Mai Hui, Thomas Frauenheim and Eric Ganz,
    Ten new predicted covalent organic frameworks with strong optical response in the visible and near infrared,
    The Journal of Chemical Physics 142 (2015) 244706 ( abstract )
  114. Wenbo Li, Jijun Zhao and Dejun Wang,
    Structural and electronic properties of the transition layer at the SiO2/4H-SiC interface,
    AIP Advances 5 (2015) 017122 ( abstract )
  115. Ting Yu, Xiaodong Pi, Zhenyi Ni, Hui Zhang and Deren Yang,
    Twinned silicon and germanium nanocrystals: Formation, stability and quantum confinement,
    AIP Advances 5 (2015) 037140 ( abstract )
  116. Mingye Yang, Lu Wang, Min Li, Tingjun Hou and Youyong Li,
    Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study,
    AIP Advances 5 (2015) 067136 ( abstract )
  117. Chun-Qi Sheng et al.,
    Hydrogen bonds in PC61BM solids,
    AIP Advances 5 (2015) 097201 ( abstract )
  118. Anh Tuan Nguyen et al.,
    Correlation between charge transfer and exchange coupling in carbon-based magnetic materials,
    AIP Advances 5 (2015) 107109 ( abstract )
  119. Lei Yang and Dongfeng Diao,
    Tensile strain-induced magnetism transition in multilayer graphene with excess electrons: Stability of the edge-quantum well,
    AIP Advances 5 (2015) 127106 ( abstract )
  120. D. Liu, Y. F. Zhu and Q. Jiang,
    DFT study of CO oxidation on Cu2O-Au interfaces at Au-Cu alloy surfaces,
    RSC Advances 5 (2015) 1587-1597 ( abstract )
  121. Kadali Chaitanya, Xue-Hai Ju and B. Mark Heron,
    Can elongation of the p-system in triarylamine derived sensitizers with either benzothiadiazole and/or ortho-fluorophenyl moieties enrich their light harvesting efficiency? - a theoretical study,
    RSC Advances 5 (2015) 3978-3998 ( abstract )
  122. Yong Ma et al.,
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    A Chemically Coupled Antimony/Multilayer Graphene Hybrid as a High-Performance Anode for Sodium-Ion Batteries,
    Chemistry of Materials 27 (2015) 8138-8145 ( abstract )
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  249. Peng Jin, Qinghua Hou, Chengchun Tang, Zhongfang Chen,
    Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La),
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  250. Christian Solis-Calero, Joaquin Ortega-Castro, Juan Frau, Francisco Munoz,
    Scavenger mechanism of methylglyoxal by metformin. A DFT study,
    Theoretical Chemistry Accounts 134 (2015) 48 ( abstract )
  251. Yanping Huang, Xiuqin Dong, Mengmeng Li and Yingzhe Yu,
    A density functional theory study on ethylene formation and conversion over P modified ZSM-5,
    Catalysis Science & Technology 5 (2015) 1093-1105 ( abstract )
  252. Maya Chatterjee, Abhijit Chatterjee, Takayuki Ishizaka and Hajime Kawanami,
    Rhodium-mediated hydrogenolysis/hydrolysis of the aryl ether bond in supercritical carbon dioxide/water: an experimental and theoretical approach,
    Catalysis Science & Technology 5 (2015) 1532-1539 ( abstract )
  253. Xin Liu, Yanhui Sui, Ting Duan, Changgong Meng and Yu Han,
    Monodisperse Pt atoms anchored on N-doped graphene as efficient catalysts for CO oxidation: a first-principles investigation,
    Catalysis Science & Technology 5 (2015) 1658-1667 ( abstract )
  254. Zheng-Qing Huang, Bo Long and Chun-Ran Chang,
    A theoretical study on the catalytic role of water in methanol steam reforming on PdZn(111),
    Catalysis Science & Technology 5 (2015) 2935-2944 ( abstract )
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    CO tolerance of a Pt3Sn(111) catalyst in ethanol decomposition,
    Catalysis Science & Technology 5 (2015) 3246-3258 ( abstract )
  256. A. Carletta, J. Dubois, A. Tilborg and J. Wouters,
    Solid-state investigation on a new dimorphic substituted N-salicylidene compound: insights into its thermochromic behaviour,
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  257. Artis Kons, Ligita Rutkovska, Agris Berzins, Raitis Bobrovs and Andris Actins,
    Three anhydrous forms and a dihydrate form of quifenadine hydrochloride: a structural study of the thermodynamic stability and dehydration mechanism,
    CrystEngComm 17 (2015) 3627-3635 ( abstract )
  258. Artem A. Babaryk, Ievgen V. Odynets, Sergei Khainakov, Santiago Garcia-Granda and Nikolay S. Slobodyanik,
    Polyanionic identity of Ca2Zn2(V3O10)(VO4) photocatalyst manifested by X-ray powder diffraction and periodic boundary density functional theory calculations,
    CrystEngComm 17 (2015) 7772-7777 ( abstract )
  259. Lixia Ling, Maohong Fan, Baojun Wang and Riguang Zhang,
    Application of computational chemistry in understanding the mechanisms of mercury removal technologies: a review,
    Energy & Environmental Science 8 (2015) 3109-3133 ( abstract )
  260. Sergio Posada-Perez, Francesc Vines, Jose A. Rodriguez, Francesc Illas,
    Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO2 and H2,
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    Shape selectivity and acidity effects in glycerol acetylation with acetic anhydride: Selective synthesis of triacetin over Y-zeolite and sulfonated mesoporous carbons,
    Journal of Catalysis 329 (2015) 237-247 ( abstract )
  262. Juan A. Santana, Jose J. Saavedra-Arias, Yasuyuki Ishikawa,
    Electrochemical Hydrogen Oxidation on Pt(100): a Combined Direct Molecular Dynamics/Density Functional Theory Study,
    Electrocatalysis 6 (2015) 534-543 ( abstract )
  263. Yan Chen, Hua Zhao, Bin Liu, Heqing Yang,
    Charge separation between wurtzite ZnO polar {0 0 1} surfaces and their enhanced photocatalytic activity,
    Applied Catalysis B 163 (2015) 189-197 ( abstract )
  264. Homer C. Genuino, Mohammad S. Seraji, Yongtao Meng, Diego Valencia, Steven L. Suib,
    Combined experimental and computational study of CO oxidation promoted by Nb in manganese oxide octahedral molecular sieves,
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    Superior photocatalytic activities of NiO octahedrons with loaded AgCl particles and charge separation between polar NiO {1 1 1} surfaces,
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    Aerobic oxidation of ßisophorone by tetraphenylporphyrin catalysts in pyridine solution,
    Journal of Molecular Catalysis A 410 (2015) 110-120 ( abstract )
  267. Yuanyuan Dong, Yongli Shen, Yujun Zhao, Shengping Wang and Xinbin Ma,
    Synergy between Palladium and Potassium Species for Efficient Activation of Carbon Monoxide in the Synthesis of Dimethyl Carbonate,
    ChemCatChem 7 (2015) 2460-2466 ( abstract )
  268. Shinya Furukawa, Kazuyoshi Ochi, Hui Luo, Masayoshi Miyazaki, Takayuki Komatsu,
    Selective Stereochemical Catalysis Controlled by Specific Atomic Arrangement of Ordered Alloys,
    ChemCatChem 7 (2015) 3472-3479 ( abstract )
  269. Hongzhe Pan, Hongyu Zhang, Hongmei Liu, Li Chen,
    Interstitial boron doping effects on the electronic and magnetic properties of graphitic carbon nitride materials,
    Solid State Communications 203 (2015) 35-40 ( abstract )
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    First-principle study on Ag-2N heavy codoped of p-type graphene-like ZnO nanosheet,
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    First-principles study on the electronic and magnetic properties of armchair graphane/graphene heterostructure nanoribbons,
    Solid State Communications 211 (2015) 23-28 ( abstract )
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    Structures, electronic properties and growth strategies of the Fe(ZrO2)n (n=6) clusters: Ab initio calculations,
    Solid State Communications 221 (2015) 5-8 ( abstract )
  273. Arthit Vongachariya, Vudhichai Parasuk,
    Stabilities and mechanical and electronic properties on BN doped zigzag single-wall carbon nanotubes,
    Solid State Communications 223 (2015) 28-31 ( abstract )
  274. Jinlian Lu, Yanhua Guo, Yun Zhang, Yingru Tang, Juexian Cao,
    A comparative study for Hydrogen storage in metal decorated graphyne nanotubes and graphyne monolayers,
    Journal of Solid State Chemistry 231 (2015) 53-57 ( abstract )
  275. Piotr Cysewski, Maciej Przybylek, Tomasz Miernik, Miroslaw Kobierski, Dorota Ziolkowska,
    On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method,
    Structural Chemistry 26 (2015) 705-712 ( abstract )
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  277. Manussada Ratanasak, Thanyada Rungrotmongkol, Oraphan Saengsawang, Supot Hannongbua, Vudhichai Parasuk,
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    Polymer 56 (2015) 340-345 ( abstract )
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  280. Kun Hu, Qixin Zhuang, Xiaoyun Liu andZhewen Han,
    An investigation into the hydrogen bond of poly (p-phenylene benzobisoxazole)/carboxylic carbon nanotube composites, insight from quantum mechanics/molecular mechanics simulation,
    Polymer Composites 36 (2015) 1454-1461 ( abstract )
  281. Junemin Park, Boddu Ananda Rao, Young-A Son,
    "Turn-on" fluorescent and colorimetric determination of Cu2+ ions in aqueous media based on a Rhodamine-N-phenyl Semicarbazide derivative,
    Fibers and Polymers 16 (2015) 953-960 ( abstract )
  282. Seon-Yeong Gwon, Satheshkumar Angupillai, Young-A Son, Sung-Hoon Kim,
    The synthesis and spectral properties of a stimuli-responsive D-π-A charge transfer dye based on phenol donor and isophorone acceptor moiety,
    Fibers and Polymers 16 (2015) 1606-1610 ( abstract )
  283. Priya V. Parandekar, Andrea R. Browning, Om Prakash,
    Modeling the Flammability Characteristics of Polymers using Quantitative Structure-Property Relationships (QSPR),
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    Enhanced gas sorption properties of a new sulfone functionalized aluminum metal-organic framework: Synthesis, characterization, and DFT studies,
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    Structural stability and Lewis acidity of tetravalent Ti, Sn, or Zr-linked interlayer-expanded zeolite COE-4: A DFT study,
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    Molecular dynamics simulations on the shear viscosity of Al2O3 nanofluids,
    Computers & Fluids 117 (2015) 17-23 ( abstract )
  287. Xin Tan, Liangzhi Kou and Sean C. Smith,
    Layered Graphene-Hexagonal BN Nanocomposites: Experimentally Feasible Approach to Charge-Induced Switchable CO2 Capture,
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  288. Xin Tan, Liangzhi Kou, Hassan A. Tahini, Sean C. Smith,
    Charge Modulation in Graphitic Carbon Nitride as a Switchable Approach to High-Capacity Hydrogen Storage,
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  289. Jiali Chen, Xin Liu, Fazhi Zhang,
    Composition regulation of bimetallic RuPd catalysts supported on porous alumina spheres for selective hydrogenation,
    Chemical Engineering Journal 259 (2015) 43-52 ( abstract )
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    Decolorization by Caldicellulosiruptor saccharolyticus with dissolved hydrogen under extreme thermophilic conditions,
    Chemical Engineering Journal 262 (2015) 847-853 ( abstract )
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    Superior photocatalytic activity of porous wurtzite ZnO nanosheets with exposed {0 0 1} facets and a charge separation model between polar (0 0 1) and (0 0 -1) surfaces,
    Chemical Engineering Journal 264 (2015) 557-564 ( abstract )
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    Understanding synergetic effect of TiO2-supported silver nanoparticle as a sorbent for Hg0 removal,
    Chemical Engineering Journal 274 (2015) 132-142 ( abstract )
  293. Bingkai Zhang, Jing Liu, Yingju Yang, Ming Chang,
    Oxidation mechanism of elemental mercury by HCl over MnO2 catalyst: Insights from first principles,
    Chemical Engineering Journal 280 (2015) 354-362 ( abstract )
  294. Shikai Xian et al.,
    Vapor-enhanced CO2 adsorption mechanism of composite PEI@ZIF-8 modified by polyethyleneimine for CO2/N2 separation,
    Chemical Engineering Journal 280 (2015) 363-369 ( abstract )
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    Screening of ionic liquids for CO2 capture using the COSMO-SAC model,
    Chemical Engineering Science 121 (2015) 157-168 ( abstract )
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    Enhancement effect of lithium-doping functionalization on methanol adsorption in copper-based metal-organic framework,
    Chemical Engineering Science 123 (2015) 1-10 ( abstract )
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    Theoretical investigations of sp-sp2 hybridized capped graphyne nanotubes,
    Chemical Engineering Science 134 (2015) 217-221 ( abstract )
  298. Mahmoud N. El-Haddad, A.S. Fouda,
    Electroanalytical, quantum and surface characterization studies on imidazole derivatives as corrosion inhibitors for aluminum in acidic media,
    Journal of Molecular Liquids 209 (2015) 480-486 ( abstract )
  299. Girma Gonfa, Mohamad Azmi Bustam, Nawshad Muhammad, Sami Ullah,
    Density and excess molar volume of binary mixture of thiocyanate-based ionic liquids and methanol at temperatures 293.15-323.15 K,
    Journal of Molecular Liquids 211 (2015) 734-741 ( abstract )
  300. Michael Mananghaya,
    Modeling of single-walled carbon nanotubes functionalized with carboxylic and amide groups towards its solubilization in water,
    Journal of Molecular Liquids 212 (2015) 592-596 ( abstract )
  301. Huilong Dong et al.,
    Band gap modulation of Si-C binary core/shell nanowires by composition and ratio,
    Nanotechnology 26 (2015) 275201 ( abstract )
  302. Zachary T Trautt, Francesca Tavazza and Chandler A Becker,
    Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization,
    Modelling and Simulation in Materials Science and Engineering 23 (2015) 074009 ( abstract )
  303. Hongbo Liu, G. Carbajal-De La Torre, M. A. Espinosa-Medina,
    Insights Into Oxygen Adsorption on Ag-Cu Nanocluster as an Oxidation Catalyst by Ab Initio Atomistic Thermodynamics,
    Journal of Nanoscience and Nanotechnology 15 (2015) 1236-1244 ( abstract )
  304. Xiang-Jun Kuang, Xin-Qiang Wang, Gao-Bin Liu,
    All-Electron Scalar Relativistic Calculations on the Adsorption of Small Gold Clusters Toward Methanol Molecule,
    Journal of Nanoscience and Nanotechnology 15 (2015) 1269-1279 ( abstract )
  305. Xiaochuan Li, Junna Zhang, Young-A Son,
    Ac2O/HCl Modulated Fluorescence On-Off Model Based on Arylmaleimide,
    Journal of Nanoscience and Nanotechnology 15 (2015) 5366-5369 ( abstract )
  306. Xiaochuan Li, Young-A Son,
    Spectral Switching of Naphthalimide-Coumarin Induced by F-,
    Journal of Nanoscience and Nanotechnology 15 (2015) 5370-5373 ( abstract )
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    Catalytic Activities for Glucose Oxidation of Au/Pd Bimetallic Nanoparticles Prepared via Simultaneous NaBH4 Reduction,
    Journal of Nanoscience and Nanotechnology 15 (2015) 5785-5793 ( abstract )
  308. Weibin Zhang, Zhijun Zhang, Woochul Yang,
    Stability and Electronic Properties of Hydrogenated MoS2 Monolayer: A First-Principles Study,
    Journal of Nanoscience and Nanotechnology 15 (2015) 8075-8080 ( abstract )
  309. Si-Fang Zhang, Jun Li, Fan-Gui Zeng,
    Influence of V-doped Anatase on Rutile Phase Transition by Theoretical Methods,
    Journal of Computational and Theoretical Nanoscience 12 (2015) 1919-1923 ( abstract )
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    First-Principle Study on the Effects of Electric Field and Oxygen Vacancy on Fine Structure of Rutile Titanium Dioxide and Its Effects on Fowler-Nordheim Tunneling Current in Memory,
    Journal of Computational and Theoretical Nanoscience 12 (2015) 2274-2280 ( abstract )
  311. Chao Yu, Zuo-Xiang Zeng, and Wei-Lan Xue,
    Measurement and Correlation of the Solubility of Hexaquonickel(II) Bis(p-toluenesulfonate) in Water + Ethanol Solvents within 288.15-333.15 K,
    Industrial & Engineering Chemistry Research 54 (2015) 3961-3967 ( abstract )
  312. Md Rashedul Islam and Chau-Chyun Chen,
    COSMO-SAC Sigma Profile Generation with Conceptual Segment Concept,
    Industrial & Engineering Chemistry Research 54 (2015) 4441-4454 ( abstract )
  313. Shikai Xian, Ying Wu, Junliang Wu, Xun Wang, and Jing Xiao,
    Enhanced Dynamic CO2 Adsorption Capacity and CO2/CH4 Selectivity on Polyethylenimine-Impregnated UiO-66,
    Industrial & Engineering Chemistry Research 54 (2015) 11151-11158 ( abstract )
  314. Xiao Hu, Jorg Schuster, Stefan E. Schulz, Thomas Gessner,
    Simulation of ALD chemistry of (nBu3P)2Cu(acac) and Cu(acac)2 precursors on Ta(110) surface,
    Microelectronic Engineering 137 (2015) 23-31 ( abstract )
  315. Duo Xu, Yu Tian, Jingxiang Zhao, Xuanzhang Wang,
    High stability and reactivity of defective graphene-supported FenPt13-n (n = 1, 2, and 3) nanoparticles for oxygen reduction reaction: a theoretical study,
    Journal of Nanoparticle Research 17 (2015) 25 ( abstract )
  316. Xiaoliang Yan, Sha Li, Yun-xiang Pan, Zhi Yang and Xuguang Liu,
    A simple approach to the synthesis of Cu1.8S dendrites with thiamine hydrochloride as a sulfur source and structure-directing agent,
    Beilstein J. Nanotechnol. 6 (2015) 881-885 ( abstract )
  317. Houqian Sun, Yun Ren, Yuhua Hao, Zhaofeng Wu, Ning Xu,
    The stabilization mechanism of titanium cluster,
    Journal of Physics and Chemistry of Solids 80 (2015) 105-111 ( abstract )
  318. S. Barzilai, F. Tavazza, L. E. Levine,
    Sensitivity of gold nano-conductors to voids, substitutions, and electric field: ab initio results,
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    Epitaxial single-crystal thin films of MnxTi1-xO2-δ grown on (rutile)TiO2 substrates with pulsed laser deposition: Experiment and theory,
    Surface Science 632 (2015) 185-194 ( abstract )
  320. Matthew J. Lyle, Oliver Warschkow, Bernard Delley, Catherine Stampfl,
    Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface,
    Surface Science 641 (2015) 97-104 ( abstract )
  321. Yongsheng Tao, Hongying Mao, Hanjie Zhang, Pimo He,
    Electronic properties and adsorption structures of tetracene on the Ag(110) surface,
    Surface Science 641 (2015) 135-140 ( abstract )
  322. Takayoshi Ishimoto, Yumi Hamatake, Hiroki Kazuno, Takayuki Kishida, Michihisa Koyama,
    Theoretical study of support effect of Au catalyst for glucose oxidation of alkaline fuel cell anode,
    Applied Surface Science 324 (2015) 76-81 ( abstract )
  323. Davood Farmanzadeh, Leila Tabari,
    DFT study of adsorption of picric acid molecule on the surface of single-walled ZnO nanotube; as potential new chemical sensor,
    Applied Surface Science 324 (2015) 864-870 ( abstract )
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    Atomistic spectrometrics of local bond-electron-energy pertaining to Na and K clusters,
    Applied Surface Science 325 (2015) 33-38 ( abstract )
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    CO2 sensing characteristics and mechanism for LaCoO3 predicted by density function theory,
    Applied Surface Science 327 (2015) 168-173 ( abstract )
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    Solvent-free functionalization of fullerene C60 and pristine multi-walled carbon nanotubes with aromatic amines,
    Applied Surface Science 328 (2015) 45-62 ( abstract )
  327. Minhua Zhang, Kuiwei Yang, Yingzhe Yu,
    Insight into carbon formation from ethylene decomposition over Pd(1 0 0) via density functional theory calculations,
    Applied Surface Science 328 (2015) 583-590 ( abstract )
  328. Hamid Hafizi, Alireza Najafi Chermahini, Gholamhossein Mohammadnezhad, Abbas Teimouri,
    A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes,
    Applied Surface Science 329 (2015) 87-93 ( abstract )
  329. Lingnan Wu, Wu Qin, Xiaoying Hu, Changqing Dong, Yongping Yang,
    Mechanism study on the influence of in situ SOx removal on N2O emission in CFB boiler,
    Applied Surface Science 333 (2015) 194-200 ( abstract )
  330. Shujuan Sun, Chunyu Li, Dongsheng Zhang, Yanji Wang,
    Density functional theory study of the adsorption and dissociation of O2 on CuO(1 1 1) surface,
    Applied Surface Science 333 (2015) 229-234 ( abstract )
  331. Wei Li, Juan-Juan Ma, Peng Liu, Zhong-Liang Pan, Qin-Yu He,
    First-principles study of the adsorption sensitivity of Ni-doped single-walled zigzag (n,0)CNTs (n = 4,5,6) toward SO2 molecules,
    Applied Surface Science 335 (2015) 17-22 ( abstract )
  332. Riguang Zhang, Tian Duan, Lixia Ling, Baojun Wang,
    CH4 dehydrogenation on Cu(1 1 1), Cu@Cu(1 1 1), Rh@Cu(1 1 1) and RhCu(1 1 1) surfaces: A comparison studies of catalytic activity,
    Applied Surface Science 341 (2015) 100-108 ( abstract )
  333. Meng Li, Yue-Jie Liu, Jing-xiang Zhao, Xiao-guang Wang,
    Si clusters/defective graphene composites as Li-ion batteries anode materials: A density functional study,
    Applied Surface Science 345 (2015) 337-343 ( abstract )
  334. Chuan-Hui Zhang, Min Liu, Ying Jin, Dong-Bai Sun,
    The corrosive influence of chloride ions preference adsorption on α-Al2O3 (0 0 0 1) surface,
    Applied Surface Science 347 (2015) 386-391 ( abstract )
  335. Xin-Juan Hou et al.,
    Theoretical study for the interlamellar aminoalcohol functionalization of kaolinite,
    Applied Surface Science 347 (2015) 439-447 ( abstract )
  336. Shengqian Ma et al.,
    Electric structure and H2 adsorption properties of intrinsic and decorated h-ScN sheet by density functional theory,
    Applied Surface Science 347 (2015) 880-882 ( abstract )
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    Effect of O2 on reduction of NO2 with CH4 over gallium-modified ZnAl2O4 spinel-oxide catalyst by first principle analysis,
    Applied Surface Science 349 (2015) 138-146 ( abstract )
  338. Dianling Fu, Wenyue Guo, Yunjie Liu, Yuhua Chi,
    Adsorption and dissociation of H2S on Mo2C(001) surface-A first-principle study,
    Applied Surface Science 351 (2015) 125-134 ( abstract )
  339. Jun Ren et al.,
    Insights into the mechanisms of CO2 methanation on Ni(111) surfaces by density functional theory,
    Applied Surface Science 351 (2015) 504-516 ( abstract )
  340. Riguang Zhang, Zhixue Liu, Lixia Ling, Baojun Wang,
    The effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and its initial dissociation step: A DFT study,
    Applied Surface Science 353 (2015) 150-157 ( abstract )
  341. Xiaoxing Zhang, Qinchuan Chen, Weihua Hu, Jinbin Zhang,
    Adsorptions of SO2, SOF2, and SO2F2 on Pt-modified anatase (1 0 1) surface: Sensing mechanism study,
    Applied Surface Science 353 (2015) 662-669 ( abstract )
  342. B.B. Xiao, P. Zhang, L.P. Han, Z. Wen,
    Functional MoS2 by the Co/Ni doping as the catalyst for oxygen reduction reaction,
    Applied Surface Science 354 (2015) 221-228 ( abstract )
  343. Kefeng Xie, Anping Huang, Bochao Zhu, Jingcheng Xu, Peng Liu,
    Periodic DFT investigation of methanol coverage on surfaces of MgCl2-supported Ziegler-Natta catalysts,
    Applied Surface Science 356 (2015) 967-971 ( abstract )
  344. Qingxiao Zhou et al.,
    A DFT study of electronic and magnetic properties of titanium decorating point-defective graphene,
    Applied Surface Science 356 (2015) 1025-1031 ( abstract )
  345. Lingnan Wu, Xiaoying Hu, Wu Qin, Changqing Dong, Yongping Yang,
    Effect of sulfation on the surface activity of CaO for N2O decomposition,
    Applied Surface Science 357 (2015) 951-960 ( abstract )
  346. Reza Gholizadeh, Yang-Xin Yu,
    N2O + CO reaction over Si- and Se-doped graphenes: An ab initio DFT study,
    Applied Surface Science 357 (2015) 1187-1195 ( abstract )
  347. Yan Xin, S.C. Hou, Lan Xiang, Yang-Xin Yu,
    Adsorption and substitution effects of Mg on the growth of calcium sulfate hemihydrate: An ab initio DFT study,
    Applied Surface Science 357 (2015) 1552-1557 ( abstract )
  348. Min Liu, Ying Jin, Chuanhui Zhang, Christofer Leygraf, Lei Wen,
    Density-functional theory investigation of Al pitting corrosion in electrolyte containing chloride ions,
    Applied Surface Science 357 (2015) 2028-2038 ( abstract )
  349. Dapeng Wang et al.,
    Electrochemical and DFT studies of quinoline derivatives on corrosion inhibition of AA5052 aluminium alloy in NaCl solution,
    Applied Surface Science 357 (2015) 2176-2183 ( abstract )
  350. Rui Yu et al.,
    The effect of hydroxylation on CNT to form Chitosan-CNT composites: A DFT study,
    Applied Surface Science 359 (2015) 643-650 ( abstract )
  351. Haijun Zhang, Yingnan Cao, Lilin Lu, Zhong Cheng, Shaowei Zhang,
    Trimetallic Au/Pt/Rh Nanoparticles as Highly Active Catalysts for Aerobic Glucose Oxidation,
    Metallurgical and Materials Transactions B 46 (2015) 523-530 ( abstract )
  352. Nguyen Khac Thuan, Vuong Van Hiep, Do Thi Kim Anh, Hoang Nam Nhat,
    Stable Gold Carbide Nanostructures,
    Materials Transactions 56 (2015) 1383-1386 ( abstract )
  353. Xilin Zhang et al.,
    The mechanisms of oxygen reduction reaction on phosphorus doped graphene: A first-principles study,
    Journal of Power Sources 276 (2015) 222-229 ( abstract )
  354. Suraj Gupta, Nainesh Patel, Antonio Miotello, D.C. Kothari,
    Cobalt-Boride: An efficient and robust electrocatalyst for Hydrogen Evolution Reaction,
    Journal of Power Sources 279 (2015) 620-625 ( abstract )
  355. Li-yan Feng, Yue-jie Liu, Jing-xiang Zhao,
    Iron-embedded boron nitride nanosheet as a promising electrocatalyst for the oxygen reduction reaction (ORR): A density functional theory (DFT) study,
    Journal of Power Sources 287 (2015) 431-438 ( abstract )
  356. Huilong Dong et al.,
    Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reduction reaction,
    Journal of Power Sources 299 (2015) 371-379 ( abstract )
  357. Peng Zhang, Xiuli Hou, Shuang Li, Di Liu, Mingdong Dong,
    Curvature effect of O2 adsorption and dissociation on SiC nanotubes and nanosheet,
    Chemical Physics Letters 619 (2015) 92-96 ( abstract )
  358. Abdullah Al-Sunaidi, Abdulaziz A. Al-Saadi,
    First principle calculations of the chemisorption of SOx on doped carbon nanotubes and graphene,
    Chemical Physics Letters 621 (2015) 65-70 ( abstract )
  359. Hongping Zhang et al.,
    Modulating the interactions between MgH2 and graphene using different dopants,
    Chemical Physics Letters 623 (2015) 82-88 ( abstract )
  360. Laura Rojas, Fernando Ruette, Alexander Peraza, Olga Castellano, Humberto Soscun,
    Relationship between unbranched alkane dimer interaction energies using different theoretical methods and correlations with thermodynamic properties,
    Chemical Physics Letters 625 (2015) 20-25 ( abstract )
  361. Guoping Gao, Shihao Wei, Xiangmei Duan, Xiaoyin Pan,
    Influence of charge state on catalytic properties of PtAu(CO)n in reduction of SO2 by CO,
    Chemical Physics Letters 625 (2015) 128-131 ( abstract )
  362. Peng Zhang, Xiuli Hou, Yanqiong He, Qiuming Peng, Mingdong Dong,
    The effects of surface group functionalization and strain on the electronic structures of two-dimensional silicon carbide,
    Chemical Physics Letters 628 (2015) 60-65 ( abstract )
  363. Xiaoqing Liang, Xiaoming Huang, Yan Su, Jijun Zhao,
    Structures and electronic properties of neutral and anionic Can (n = 2-22) clusters,
    Chemical Physics Letters 634 (2015) 255-260 ( abstract )
  364. Changmin Shi, Yanping Chen, Hongwei Qin, Ling Li, Jifan Hu,
    Adsorption of CO2 and O2 on SiC nanosheet: Density functional theory study,
    Chemical Physics Letters 635 (2015) 23-28 ( abstract )
  365. Peng Zhang, Xiuli Hou, Jianli Mi, Lei Liu, Mingdong Dong,
    Oxygen reduction reaction on M-S4 embedded graphene: A density functional theory study,
    Chemical Physics Letters 641 (2015) 112-116 ( abstract )
  366. Qingbin Li, Sergey Gusarov, Andriy Kovalenko, Richard P. N. Veregin,
    Interfacial Water and Triboelectric Charging: A Theoretical Study of the Role of Water on the PMMA/Silica Tribopair,
    Journal of Imaging Science and Technology 59 (2015) 40502 ( abstract )
  367. Kristen S. Williams, Joseph P. Labukas, Victor Rodriguez-Santiago, and Jan W. Andzelm,
    First Principles Modeling of Water Dissociation on Mg(0001) and Development of a Mg Surface Pourbaix Diagram,
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    The theoretical investigation of the β-crystobalite structure under the effect of electric field,
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  372. Hui Li, Qingfeng Zeng, Litong Zhang, Guodong Sun, Juanli Deng,
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  373. Yongjia Zhang, Ensi Cao, Li Sun, Jifan Hu,
    Adsorption of NO on the SrFeO3 (0 0 1) surface: A DFT study,
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    A DFT study of copper-oxide clusters embedded in dry and water-immersed siliceous mordenite,
    Computational Materials Science 106 (2015) 140-148 ( abstract )
  376. Jie-Shi Chen, Cheng-Hui Ye, Chun Yu, Hao Lu,
    The micro-mechanism for the effect of Sn grain orientation on substrate consumption in Sn solder joints,
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    Modelling CO2 adsorption and separation on experimentally-realized B40 fullerene,
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    Restoration of long range order of Na ions in NaxCoO2 at high temperatures by sodium site doping,
    Computational Materials Science 109 (2015) 308-311 ( abstract )
  379. Zhi Li, Zhen Zhao, Sheng-Li Li, Qi Wang,
    Structure, magnetic moments and growth strategies of the FenZr (n = 1-6) clusters,
    Computational Materials Science 110 (2015) 340-344 ( abstract )
  380. Xin-Juan Hou, Huiquan Li, Peng He,
    Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites,
    Computational and Theoretical Chemistry 1055 (2015) 8-14 ( abstract )
  381. Ting Yu, Ping Cheng, Shiping Huang, Peng Wang, Huiping Tian,
    First-principle investigation of thiophene adsorption on TM (Ni/Co/Mn)-doped (ZnO)15 nanotube,
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    Effect of modified linkers of MOF-5 on enhancing interaction energies: A theoretical study,
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  383. Houqian Sun, Yun Ren, Zhaofeng Wu, Ning Xu,
    Density functional calculation of the growth, electronic and bonding properties of titanium clusters Tin (n = 2-20),
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  384. YongBing Gu, NaiXiao Xu, MengHai Lin, Kai Tan,
    Structures, stabilities and properties of hollow (Al2O3)n clusters (n = 10, 12, 16, 18, 24 and 33): Studied with density functional theory,
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    Theoretical evaluation of corrosion inhibition performance of three antipyrine compounds,
    Computational and Theoretical Chemistry 1072 (2015) 7-14 ( abstract )
  387. Sima Mohammadnejad, John L. Provis, Jannie S.J. van Deventer,
    Computational modelling of gold complexes using density functional theory,
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  389. Tsuyoshi Maeda, Atsuhito Kawabata and Takahiro Wada,
    First-principles study on alkali-metal effect of Li, Na, and K in CuInSe2 and CuGaSe2,
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    Theoretical studies of the nitrogen containing compounds adsorption behavior on Na(I)Y and rare earth exchanged RE(III)Y zeolites,
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  391. Mazmira Mohamad, Rashid Ahmed, Amirudin Shaari, Souraya Goumri-Said,
    First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications,
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  392. Maciej Przybylek, Piotr Cysewski, Maciej Pawelec, Dorota Ziolkowska, Miroslaw Kobierski,
    On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation,
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  393. Piotr Cysewski,
    Pressure-imposed changes of benzoic acid crystals,
    Journal of Molecular Modeling 21 (2015) 83 ( abstract )
  394. Haiyan Fu, Meijuan Cao, Yuanbin She, Zhicheng Sun, Yanmin Yu,
    Electronic effects of the substituent on the dioxygen-activating abilities of substituted iron tetraphenylporphyrins: a theoretical study,
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  395. Laura Veronica Henao-Holguin, Vladimir A. Basiuk,
    Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes,
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  396. Huisheng Huang, Zhimin Li, Tonglai Zhang, Guoqing Zhang, Fulan Zhang,
    Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosives,
    Journal of Molecular Modeling 21 (2015) 200 ( abstract )
  397. E. Chigo Anota, Y. Tlapale, M. Salazar Villanueva, J. A. Rivera Marquez,
    Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine,
    Journal of Molecular Modeling 21 (2015) 215 ( abstract )
  398. Yingjie Hu, Mengwei Xue, Guangchen Yang, Renming Pan,
    Density functional theory study of C2F5I synthesis over activated carbon catalyst,
    Journal of Molecular Modeling 21 (2015) 235 ( abstract )
  399. Jing wen Feng, Yue jie Liu, Jing xiang Zhao,
    Layered SiC sheets: A promising metal-free cataLyst for NO reduction,
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    Band structure of graphene modulated by Ti or N dopants and applications in gas sensoring,
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    Anti-tubercular drug development: computational strategies to identify potential compounds,
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    Nitridation of Silicon Powders Catalyzed by Cobalt Nanoparticles,
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    Towards a better understanding of alkene metathesis: elucidating the properties of the major metal carbene catalyst types,
    Monatshefte fur Chemie 146 (2015) 1115-1129 ( abstract )
  404. Mosaad R. Mlahi, Elsayed M. Afsah, Amr Negm and Mohsen M. Mostafa,
    Synthesis of 8-hydroxyquinolium chloroacetate and synthesis of complexes derived from 8-hydroxyquinoline, and characterization, density functional theory and biological studies,
    Applied Organometallic Chemistry 29 (2015) 200-208 ( abstract )
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    Theoretical investigations on 4,4',5,5'-tetranitro-2,2'-1H,1'H-2,2'-biimidazole derivatives as potential nitrogen-rich high energy materials,
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    Electronic transport properties of tetracyclopentadienyl modified with C and Si atoms,
    Physics Letters A 379 (2015) 1726-1731 ( abstract )
  407. Qin-Na Fan, Chong-Yu Wang, Tao Yu, Jun-Ping Du,
    A ternary Ni-Al-W EAM potential for Ni-based single crystal superalloys,
    Physica B: Condensed Matter 456 (2015) 283-292 ( abstract )
  408. Jonathan Galvan-Colin, Ariel A. Valladares, Renela M. Valladares, Alexander Valladares,
    Short-range order in ab initio computer generated amorphous and liquid Cu-Zr alloys: A new approach,
    Physica B: Condensed Matter 475 (2015) 140-147 ( abstract )
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    DFT study of oxygen adsorption on vacancy and Stone-Wales defected single-walled carbon nanotubes with Cr-doped,
    Physica E: Low-dimensional Systems and Nanostructures 65 (2015) 77-83 ( abstract )
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    First-principles study on alkali-metal effect of Li, Na, and K in Cu2ZnSnS4 and Cu2ZnSnSe4,
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    Asymmetric functionalization as a promising route to open the band gap of silicene: A theoretical prediction,
    Physica E: Low-dimensional Systems and Nanostructures 73 (2015) 21-26 ( abstract )
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    Electronic structures of Stone-Wales defective chiral (6,2) silicon carbide nanotubes: First-principles calculations,
    Physica E: Low-dimensional Systems and Nanostructures 74 (2015) 198-203 ( abstract )
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    Nitric oxide adsorption on non-stoichiometric boron nitride fullerene: Structural stability, physicochemistry and drug delivery perspectives,
    Physica E: Low-dimensional Systems and Nanostructures 74 (2015) 538-543 ( abstract )
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    Theoretical and experimental insights into the control of calcium sulfate scales by using random copolymers based on itaconic acid,
    Fuel 149 (2015) 66-77 ( abstract )
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    Supramolecular pairing among heteroaromatic compounds and the cationic surfactant C12TAC,
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    Adsorption of Bitumen Model Compounds on Kaolinite in Liquid and Supercritical Carbon Dioxide Solvents: A Study by Periodic Density Functional Theory and Molecular Theory of Solvation,
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  417. Ibukun Oluwoye, Mohammednoor Altarawneh, Jeff Gore, Bogdan Z. Dlugogorski,
    Oxidation of crystalline polyethylene,
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    Structural investigation of N,N'-methylenebisacrylamide via X-ray diffraction assisted by crystal structure prediction,
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    Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbents,
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    Establishing trends in ion adsorption on the aqueous aluminium hydroxide nanoparticle Al30,
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    Crystal and Electronic Structure of Y5Al3C4,
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    Understanding the Influence of Lattice Composition on the Photocatalytic Activity of Defect-Pyrochlore-Structured Semiconductor Mixed Oxides,
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    MoS2/Graphene Composite Anodes with Enhanced Performance for Sodium-Ion Batteries: The Role of the Two-Dimensional Heterointerface,
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    Unique Reactivity of Transition Metal Atoms Embedded in Graphene to CO, NO, O2 and O Adsorption: A First-Principles Investigation,
    Molecules 20 (2015) 19540-19553 ( abstract )
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    Investigation on field emission properties of N-doped graphene-carbon nanotube composites,
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    Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals,
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    A 1D cadmium complex with 3,4-diamino-1,2,4-triazole as ligand: synthesis, molecular structure, characterization, and theoretical studies,
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    Uranyl (VI) and neptunyl (V) incorporation in carbonate and sulfate minerals: Insight from first-principles,
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  454. Pakiza Begum, Pranjal Gogoi, Bhupesh Kumar Mishra and Ramesh Chandra Deka,
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    A new turn-on fluorescent chemosensor based on sensitive Schiff base for Mn2+ ion,
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    Stabilization of Insoluble Discharge Products by Facile Aniline Modification for High Performance Li-S Batteries,
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    Capped carbon nanotube photovoltaic cells: Influence of distribution of the five-membered rings on the efficiency,
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    Rhodamine-chloronicotinaldehyde-based "OFF-ON" chemosensor for the colorimetric and fluorescent determination of Al3+ ions,
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    O2 dissociation on the side wall of aluminum nitride nanotube: a DFT investigation,
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    Sensing mechanism of SnO2(1 1 0) surface to H2: Density functional theory calculations,
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    Adsorption and oxidation of NO on various SnO2(1 1 0) surfaces: A density functional theory study,
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    Computer Simulation of Few-Layer Graphene Intercalated by Lithium for Power Sources,
    Journal of the Electrochemical Society 162 (2015) A1544-A1546 ( abstract )
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    A Density Functional Theory Study on Mechanism of Electrochemical Oxygen Reduction on FeN3-Graphene,
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    Chemical and Electrochemical Studies of para-Hydroazo-pyrazolone Derivatives as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid Solutions,
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    On the Formal Redox Potential of Oxygen Reduction Reaction at Iron Phthalocyanine/Graphene Composite Electrode in Alkaline Media,
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    Development of electrochemical sensor for selective recognition of PO43- ions using organic nanoparticles of dipodal receptor in aqueous medium,
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    Armchair Boron Nitride nanotubes - heterocyclic molecules interactions: A computational description,
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    Multistep reactions of water with small Pdn clusters: A first principles study,
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    Theoretical study of FeB35+nN36-n (n = 0, 1) nanocages: Chemical reactivity descriptors,
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    (Liquid + liquid) equilibrium in binary systems of isomeric C8 aliphatic monoethers with acetonitrile and its interpretation by the COSMO-SAC model,
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    Solubility of tridecanedioic acid in pure solvent systems: An experimental and computational study,
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    Thermodynamic properties, detonation characterisation and free radical of N-acetyl-3,3-dinitroazetidine,
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    Influence of interface structures on the properties of molybdenum disulfide/graphene composites: A density functional theory study,
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    p-N,N'-tetraacetylodiaminodurene. The structure and vibrational spectra,
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    Bis diallyl dithiocarbamate Pt(II) complex: synthesis, characterization, thermal decomposition studies, and experimental and theoretical studies on its crystal structure,
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    Adsorption Mechanism of Oxide Gas Pollutants by Single-walled Carbon Nanotubes,
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    Comparative studies between 4-allyl-, 4-phenyl- and 4-ethyl-1-(2-hydroxybenzoyl) thiosemicarbazides and the synthesis, characterization and DFT calculations of binary and ternary complexes derived from 4-ethyl (L1) and 2,2'-dipyridyl,
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    Simultaneous extraction of phosphatidylcholine and phosphatidylethanolamine from soybean lecithin,
    European Journal of Lipid Science and Technology 117 (2015) 1647-1654 ( abstract )
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    Theoretical investigation of an in situ k-restore process for damaged ultra-low-k materials based on plasma enhanced fragmentation,
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    Density functional theory study of the adsorption of acetone on the pure and transition metal doped (TiO2)i38 clusters,
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    Au-Pd Alloy Octapods with High Electrocatalytic Activity for the Oxidation of Formic Acid,
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    Adsorption of carboxylate on calcium carbonate (10-14) surface: Molecular simulation approach,
    Colloids and Surfaces A 474 (2015) 9-17 ( abstract )
  520. Jiangfeng Yang, Yong Wang, Libo Li, Zhuoming Zhang, Jinping Li,
    Protection of open-metal V(III) sites and their associated CO2/CH4/N2/O.2/H.2O adsorption properties in mesoporous V-MOFs,
    Journal of Colloid and Interface Science 456 (2015) 197-205 ( abstract )
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    Investigation of a Photochromic Diarylethene with Electron-acceptor Attached,
    Molecular Crystals and Liquid Crystals 621 (2015) 102-111 ( abstract )
  522. Xiaochuan Li, Yuhe Zhou, Yingchao Zhang & Young-A Son,
    Investigation of a Naphthalimide Based OH- Sensor with Quinoline Attached
    Molecular Crystals and Liquid Crystals 622 (2015) 84-93 ( abstract )
  523. Pan Wang, Yuanbin She, Haiyan Fu, Wenbo Zhao, Meng Wang,
    Study of special catalytic behaviors of the metal porphyrins with different central metal ions in the aerobic oxidation of 4-nitroethylbenzene to 4-nitroacetophenone,
    Russian Journal of Applied Chemistry 88 (2015) 885-890 ( abstract )
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    Electronic structure and flotation behavior of complex mineral jamesonite,
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    Chinese Physics B 24 (2015) 067101 ( abstract )
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    Optimal migration path of Ag in HfO2: A first-principles study,
    Chinese Physics B 24 (2015) 073101 ( abstract )
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    Catalytic reduction of N2O by CO over PtlAum- clusters: A first-principles study,
    Chinese Physics B 24 (2015) 098201 ( abstract )
  528. Bin Huang, Bi-bo Chen and Rong Chen,
    Predicting H2S Oxidative Dehydrogenation over Graphene Oxides from First Principles,
    Chinese Journal of Chemical Physics 28 (2015) 143-149 ( abstract )
  529. Yan-hua Wang, Xiao-wei Wang, Jian-ying Tong and Jing-cheng Xu,
    Theoretical Study on Molecular Structures of Methylaluminoxane Nanotubes,
    Chinese Journal of Chemical Physics 28 (2015) 179-183 ( abstract )
  530. Shao-feng Wang and Xiao-jun Wu,
    First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets,
    Chinese Journal of Chemical Physics 28 (2015) 588-594 ( abstract )
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    Importance of Metal Cations and Water for Stability of MnO2 Crystals,
    Chinese Journal of Chemical Physics 28 (2015) 711-715 ( abstract )
  532. Huang Bin, Xin Yu-Dong, Chen Rong,
    CO Catalytic Oxide over Cu Atom Supported on Graphene Oxides from the First Principles,
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    Density Functional Theory for the Investigation of Catalytic Activity of X@Cu12(X = Cu, Ni, Co, or Fe) for N2O Decomposition,
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    Geometry,Electronic Properties and Magnetism of BemOn (m+n=3,4,5) Clusters,
    Chinese Journal of Structural Chemistry 34 (2015) 1451-1457 ( abstract )
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    DFT study of H2 dissociation on MoxSy clusters,
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    CO2 Adsorption on H2O-Saturated BaO(100) and Induced Barium Surface Dissociation,
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    Effect of Pt Doping on B2-Phase Ordering Temperature of Co-Based Heusler Alloy: An Ab Initio Study,
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