BIOVIA Materials Studio

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DMol3 Scientific References - 2014

  1. Kwon-Hyeon Kim et al.,
    Phosphorescent dye-based supramolecules for high-efficiency organic light-emitting diodes,
    Nature Communications 5 (2014) 4769 ( abstract )
  2. Michael P. Moody et al.,
    Atomically resolved tomography to directly inform simulations for structure-property relationships,
    Nature Communications 5 (2014) 5501 ( abstract )
  3. H. K. Yuan, A. L. Kuang, C. L. Tian and H. Chen,
    Structural and electronic properties of Aun-xPtx (n = 2-14; x ≤ n) clusters: The density functional theory investigation,
    AIP Advances 4 (2014) 037107 ( abstract )
  4. Alexis Nduwimana and Xiao-Qian Wang,
    Tunable electronic properties of silicon nanowires under strain and electric bias,
    AIP Advances 4 (2014) 077122 ( abstract )
  5. Sora Park, Gunn Kim and Young-Kyun Kwon,
    First-principles investigation on dimerization of metal-encapsulated gold nanoclusters,
    RSC Advances 4 (2014) 192-198 ( abstract )
  6. S. S. Yu et al.,
    Electronic and magnetic properties of nitrogen-doped graphene nanoribbons with grain boundary,
    RSC Advances 4 (2014) 1503-1518 ( abstract )
  7. Xian Fei Chen, Yong Fu Zhu and Qing Jiang,
    Utilisation of janus material for controllable formation of graphene p-n junctions and superlattices,
    RSC Advances 4 (2014) 4146-4154 ( abstract )
  8. Marco Fronzi, Simone Piccinin, Bernard Delley, Enrico Traversa and Catherine Stampfl,
    CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: a first-principles investigation,
    RSC Advances 4 (2014) 12245-12251 ( abstract )
  9. Zhigang Deng et al.,
    Decomposition mechanism of methylamine to hydrogen cyanide on Pt(111): selectivity of the C-H, N-H and C-N bond scissions,
    RSC Advances 4 (2014) 12266-12274 ( abstract )
  10. Sarawoot Impeng et al.,
    Direct oxidation of methane to methanol on Fe-O modified graphene,
    RSC Advances 4 (2014) 12572-12578 ( abstract )
  11. Zhixue Liu, Yuhan Wang, Jingrui Li and Riguang Zhang,
    The effect of γ-Al2O3 surface hydroxylation on the stability and nucleation of Ni in Ni/γ-Al2O3 catalyst: a theoretical study,
    RSC Advances 4 (2014) 13280-13292 ( abstract )
  12. Yanping Huang, Xiuqin Dong, Mengmeng Li, Minhua Zhang and Yingzhe Yu,
    Density Functional Theory study of the structural and electronic properties of H3PO4/ZSM-5,
    RSC Advances 4 (2014) 14573-14581 ( abstract )
  13. Jie Li, Peng Jin and Chengchun Tang,
    Cr(III) adsorption by fluorinated activated boron nitride: a combined experimental and theoretical investigation,
    RSC Advances 4 (2014) 14815-14821 ( abstract )
  14. Hui Wen et al.,
    Probing the 2D-to-3D structural transition in gold clusters with a single sulfur atom: AuxS0.±1 (x = 1-10),
    RSC Advances 4 (2014) 15066-15076 ( abstract )
  15. Jie Gong and Ping Yang,
    Investigation on field emission properties of graphene-carbon nanotube composites,
    RSC Advances 4 (2014) 19622-19628 ( abstract )
  16. Q. G. Jiang, Z. M. Ao, S. Li and Z. Wen,
    Density functional theory calculations on the CO catalytic oxidation on Al-embedded graphene,
    RSC Advances 4 (2014) 20290-20296 ( abstract )
  17. M. G. Murali, K. A. Vishnumurthy, Sindhu Seethamraju and Praveen C. Ramamurthy,
    Colorimetric anion sensor based on receptor having indole- and thiourea-binding sites,
    RSC Advances 4 (2014) 20592-20598 ( abstract )
  18. Shaobin Tang and Jiayi Zhu,
    Structural and electronic properties of Pd-decorated graphene oxides and their effects on the adsorption of nitrogen oxides: insights from density functional calculations,
    RSC Advances 4 (2014) 23084-23096 ( abstract )
  19. Ken-Huang Lin, Shi-Liang Wang, Chuan Chen and Shin-Pon Ju,
    Structural and electronic properties of tungsten nanoclusters by DFT and basin-hopping calculations,
    RSC Advances 4 (2014) 24286-24294 ( abstract )
  20. Kadali Chaitanya, Xue-Hai Ju and B. Mark Heron,
    Theoretical study on the light harvesting efficiency of zinc porphyrin sensitizers for DSSCs,
    RSC Advances 4 (2014) 26621-26634 ( abstract )
  21. Wei Shi et al.,
    Adsorption and hydrogenation mechanism of crotonaldehyde on a Pd(111) surface by periodic DFT calculations,
    RSC Advances 4 (2014) 27003-27012 ( abstract )
  22. Edson N. C. Paura et al.,
    Carbon dioxide adsorption on doped boron nitride nanotubes,
    RSC Advances 4 (2014) 28249-28258 ( abstract )
  23. B. B. Xiao, X. Y. Lang and Q. Jiang,
    Pt monatomic wire supported on graphene nanoribbon for oxygen reduction reaction,
    RSC Advances 4 (2014) 28400-28408 ( abstract )
  24. Shi-Tong Zhang, Hong Yan, Min Wei, David G. Evans and Xue Duan,
    Hydrogenation mechanism of carbon dioxide and carbon monoxide on Ru(0001) surface: a density functional theory study,
    RSC Advances 4 (2014) 30241-30249 ( abstract )
  25. Yanqiong He et al.,
    Adjusting the electronic properties of silicon carbide nanoribbons by introducing edge functionalization,
    RSC Advances 4 (2014) 35042-35047 ( abstract )
  26. Shin-Pon Ju, Wei-Chun Huang and Chien-Chia Chen,
    The hydrolysis mechanism of polyglycolic acid under tensile mechanical loading: a density functional theory study,
    RSC Advances 4 (2014) 35862-35867 ( abstract )
  27. Yongliang Yong, Xiaohong Li, Xiping Hao, Jingxiao Cao and Tongwei Li,
    Theoretical prediction of low-density nanoporous frameworks of zinc sulfide based on ZnnSn (n = 12, 16) nanocaged clusters,
    RSC Advances 4 (2014) 37333-37341 ( abstract )
  28. Xin Liu, Ting Duan, Yanhui Sui, Changgong Meng and Yu Han,
    Copper atoms embedded in hexagonal boron nitride as potential catalysts for CO oxidation: a first-principles investigation,
    RSC Advances 4 (2014) 38750-38760 ( abstract )
  29. Yongjie Xi, Liang Huang, Robert C. Forrey and Hansong Cheng,
    Interactions between hydrogen and tungsten carbide: a first principles study,
    RSC Advances 4 (2014) 39912-39919 ( abstract )
  30. Lei Guo, Weipeng Dong and Shengtao Zhang,
    Theoretical challenges in understanding the inhibition mechanism of copper corrosion in acid media in the presence of three triazole derivatives,
    RSC Advances 4 (2014) 41956-41967 ( abstract )
  31. Xiaobin Hao, Qiang Wang, Debao Li, Riguang Zhang and Baojun Wang,
    The adsorption and dissociation of methane on cobalt surfaces: thermochemistry and reaction barriers,
    RSC Advances 4 (2014) 43004-43011 ( abstract )
  32. Jiguang Du, Xiyuan Sun, Jun Chen and Gang Jiang,
    Understanding the stability, bonding nature and chemical reactivity of 3d-substituted heterofullerenes C58TM (TM = Sc-Zn) from DFT studies,
    RSC Advances 4 (2014) 44786-44794 ( abstract )
  33. Yanyan Fu et al.,
    Highly efficient single fluorescent probe for multiple amine vapours via reaction between amine and aldehyde/dioxaborolane,
    RSC Advances 4 (2014) 46631-46634 ( abstract )
  34. P. Zhang et al.,
    Curvature effect of SiC nanotubes and sheets for CO2 capture and reduction,
    RSC Advances 4 (2014) 48994-48999 ( abstract )
  35. Sameeran Kr. Das, Sanjeev P. Mahanta and Kusum K. Bania,
    Oxidative coupling of 2-naphthol by zeolite-Y supported homo and heterometallic trinuclear acetate clusters,
    RSC Advances 4 (2014) 51496-51509 ( abstract )
  36. Shunwei Chen, Zhe Han, Dongju Zhang and Jinhua Zhan,
    Theoretical study of the inclusion complexation of TCDD with cucurbit[n]urils,
    RSC Advances 4 (2014) 52415-52422 ( abstract )
  37. Siwei Yang, Caichao Ye, Xun Song, Lin He and Fang Liao,
    Theoretical calculation based synthesis of a poly(p-phenylenediamine)-Fe3O4 composite: a magnetically recyclable photocatalyst with high selectivity for acid dyes,
    RSC Advances 4 (2014) 54810-54818 ( abstract )
  38. Lihong Zhang, Ning Wang, Shengli Zhang and Shiping Huang,
    The effect of electric field on hydrogen storage for B/N-codoped graphyne,
    RSC Advances 4 (2014) 54879-54884 ( abstract )
  39. Wei Shi, Lianyang Zhang, Zheming Ni, Shengjie Xia and Xuechun Xiao,
    DFT investigations of the adsorption and hydrodesulfurization mechanism of thiophene catalyzed by Pd(111) surface,
    RSC Advances 4 (2014) 58315-58324 ( abstract )
  40. Yuheng Zeng, Liang Chen, Guoqiang Liu, Hua Xu and Weijie Song,
    Insight into the effects of surface oxidation and carbonization on the electronic properties of silicon quantum dots and silicon slabs: a density functional study,
    RSC Advances 4 (2014) 60948-60952 ( abstract )
  41. B. Zheng, K.-W. Huang and H. Du,
    Theoretical model estimation of guest diffusion in metal-organic frameworks (MOFs),
    RSC Advances 4 (2014) 70433-70438 ( abstract )
  42. Jing Hui He et al.,
    Resolving molecular orbitals self-decoupled from semiconductor surfaces,
    Chemical Science 5 (2014) 4447-4452 ( abstract )
  43. Qing-Xiao Zhou, Chao-Yang Wang, Zhi-Bing Fu, Yong-Jian Tang, Hong Zhang,
    Effects of various defects on the electronic properties of single-walled carbon nanotubes: A first principle study,
    Frontiers of Physics 9 (2014) 200-209 ( abstract )
  44. Tai-Gang Liu, Wen-Qing Zhang, Yan-Li Li,
    First-principles study on the structure, electronic and magnetic properties of HoSin (n = 1-12, 20) clusters,
    Frontiers of Physics 9 (2014) 210-218 ( abstract )
  45. Xi Zhang, Chao Wang, Chang Q Sun and Dongfeng Diao,
    Magnetism induced by excess electrons trapped at diamagnetic edge-quantum well in multi-layer graphene,
    Applied Physics Letters 105 (2014) 042402 ( abstract )
  46. G. P. Cousland et al.,
    A medium-energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia,
    Journal of Applied Physics 115 (2014) 143502 ( abstract )
  47. Shota Ono, Riichi Kuwahara and Kaoru Ohno,
    Heterojunction of single-walled capped carbon nanotube and zinc phthalocyanine with high energy conversion efficiency,
    Journal of Applied Physics 116 (2014) 054305 ( abstract )
  48. Xiao-Juan Ye, Chun-Sheng Liu, Wei Zhong, Zhi Zeng and You-Wei Du,
    Metalized T graphene: A reversible hydrogen storage material at room temperature,
    Journal of Applied Physics 116 (2014) 114304 ( abstract )
  49. Shih-Jye Sun, Ken-Huang Lin, Shin-Pon Ju and Jia-Yun Li,
    Electronic and structural properties of ultrathin tungsten nanowires and nanotubes by density functional theory calculation,
    Journal of Applied Physics 116 (2014) 133704 ( abstract )
  50. I. Frantsuzov et al.,
    Measurement of Proton Tunneling in Short Hydrogen Bonds in Single Crystals of 3,5 Pyridinedicarboxylic Acid Using Nuclear Magnetic Resonance Spectroscopy,
    Physical Review Letters 113 (2014) 018301 ( abstract )
  51. Zhenyi Ni, Xiaodong Pi, and Deren Yang,
    Doping Si nanocrystals embedded in SiO2 with P in the framework of density functional theory,
    Physical Review B 89 (2014) 035312 ( abstract )
  52. U. Staub et al.,
    Persistence of magnetic order in a highly excited Cu2+ state in CuO,
    Physical Review B 89 (2014) 220401 ( abstract )
  53. E. R. Margine and D. G. Pettifor,
    Competition between crystal-field, overlap, and three-center contributions in HN eigenspectra,
    Physical Review B 89 (2014) 235134 ( abstract )
  54. E. Cuervo-Reyes and R. Nesper,
    Interlayer bonding in compounds with the ThCr2Si2-type structure: Insight on the ferromagnetism of SrCo2(Ge1-xPx)2 from electronic structure calculations,
    Physical Review B 90 (2014) 064416 ( abstract )
  55. Sang-Zi Liang, Gugang Chen, Avetik R. Harutyunyan, and Jorge O. Sofo,
    Screening of charged impurities as a possible mechanism for conductance change in graphene gas sensing,
    Physical Review B 90 (2014) 115410 ( abstract )
  56. Qingfan Zhang et al.,
    Analytic Force Field for Clusters and Nanoparticles of Aluminum and Its Hydride,
    Physical Review Applied 1 (2014) 054004 ( abstract )
  57. Wenjun Zou et al.,
    Biomimetic Superhelical Conducting Microfibers with Homochirality for Enantioselective Sensing,
    J. Am. Chem. Soc. 136 (2014) 578-581 ( abstract )
  58. Jakub D. Baran, Henrik Gronbeck, and Anders Hellman,
    Analysis of Porphyrines as Catalysts for Electrochemical Reduction of O2 and Oxidation of H2O,
    J. Am. Chem. Soc. 136 (2014) 1320-1326 ( abstract )
  59. Yuhua Zhou et al.,
    Insight into Proton Transfer in Phosphotungstic Acid Functionalized Mesoporous Silica-Based Proton Exchange Membrane Fuel Cells,
    J. Am. Chem. Soc. 136 (2014) 4954-4964 ( abstract )
  60. David A. Barrios et al.,
    Peroxygenase and Oxidase Activities of Dehaloperoxidase-Hemoglobin from Amphitrite ornata,
    J. Am. Chem. Soc. 136 (2014) 7914-7925 ( abstract )
  61. Rajesh K. Yadav et al.,
    Highly Selective Solar-Driven Methanol from CO2 by a Photocatalyst/Biocatalyst Integrated System,
    J. Am. Chem. Soc. 136 (2014) 16728-16731 ( abstract )
  62. Chao Han et al.,
    Ambient Scalable Synthesis of Surfactant-Free Thermoelectric CuAgSe Nanoparticles with Reversible Metallic-n-p Conductivity Transition,
    J. Am. Chem. Soc. 136 (2014) 17626-17633 ( abstract )
  63. Tommaso Nicolini et al.,
    Structure-Photoluminescence Correlation for Two Crystalline Polymorphs of a Thiophene-Phenylene Co-Oligomer with Bulky Terminal Substituents,
    J. Phys. Chem. Lett. 5 (2014) 2171-2176 ( abstract )
  64. Yi-Rong Liu et al.,
    Structural Exploration of Water, Nitrate/Water, and Oxalate/Water Clusters with Basin-Hopping Method Using a Compressed Sampling Technique,
    J. Phys. Chem. A 118 (2014) 508-516 ( abstract )
  65. Yingjie Hu, Taiping Wu, Weizhou Liu, Liyang Zhang, and Renming Pan,
    CF3I Synthesis Catalyzed by Activated Carbon: A Density Functional Theory Study,
    J. Phys. Chem. A 118 (2014) 1918-1926 ( abstract )
  66. G. L. Zhang et al.,
    Emergence of Antiferromagnetic Ordering in Tbn (n = 2-33) Clusters,
    J. Phys. Chem. A 118 (2014) 1936-1947 ( abstract )
  67. Evgenia Vaganova et al.,
    Blue-Violet Photoluminescence of 4-Isopropyl-pyridine Hydroxide Crystals,
    J. Phys. Chem. A 118 (2014) 3061-3067 ( abstract )
  68. Sergey V. Bondarchuk and Boris F. Minaev,
    State-Dependent Global and Local Electrophilicity of the Aryl Cations,
    J. Phys. Chem. A 118 (2014) 3201-3210 ( abstract )
  69. Anne M. Chaka and Andrew R. Felmy,
    Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates,
    J. Phys. Chem. A 118 (2014) 7469-7488 ( abstract )
  70. Graham N. George et al.,
    Long-Range Chemical Sensitivity in the Sulfur K-Edge X-ray Absorption Spectra of Substituted Thiophenes,
    J. Phys. Chem. A 118 (2014) 7796-7802 ( abstract )
  71. Jorge O. Ona-Ruales and Yosadara Ruiz-Morales,
    Extended Y-Rule Method for the Characterization of the Aromatic Sextets in Cata-Condensed Polycyclic Aromatic Hydrocarbons,
    J. Phys. Chem. A 118 (2014) 12262-12273 ( abstract )
  72. Blair F. Johnston, William G. Marshall, Simon Parsons, Andrew J. Urquhart, and Iain D. H. Oswald,
    Investigation of Acrylic Acid at High Pressure Using Neutron Diffraction,
    J. Phys. Chem. B 118 (2014) 4044-4051 ( abstract )
  73. I. Frantsuzov, M. R. Johnson, H. P. Trommsdorff, and A. J. Horsewill,
    Proton Tunnelling in the Hydrogen Bonds of the Benzoic Acid Dimer: 18O Substitution and Isotope Effects of the Heavy Atom Framework,
    J. Phys. Chem. B 118 (2014) 7777-7784 ( abstract )
  74. Frederick G. Vogt, Glenn R. Williams, Mark Strohmeier, Matthew N. Johnson, and Royston C. B. Copley,
    Solid-State NMR Analysis of a Complex Crystalline Phase of Ronacaleret Hydrochloride,
    J. Phys. Chem. B 118 (2014) 10266-10284 ( abstract )
  75. Huashan Li, Zhigang Wu, and Mark T. Lusk,
    Dangling Bond Defects: The Critical Roadblock to Efficient Photoconversion in Hybrid Quantum Dot Solar Cells,
    J. Phys. Chem. C 118 (2014) 46-53 ( abstract )
  76. Yafei Li and Zhongfang Chen,
    Tuning Electronic Properties of Germanane Layers by External Electric Field and Biaxial Tensile Strain: A Computational Study,
    J. Phys. Chem. C 118 (2014) 1148-1154 ( abstract )
  77. Ken Tasaki,
    Density Functional Theory Study on Structural and Energetic Characteristics of Graphite Intercalation Compounds,
    J. Phys. Chem. C 118 (2014) 1443-1450 ( abstract )
  78. Shuainan Zhao and Karin Larsson,
    Theoretical Study of the Energetic Stability and Geometry of Terminated and B-Doped Diamond (111) Surfaces,
    J. Phys. Chem. C 118 (2014) 1944-1957 ( abstract )
  79. X. F. Chen, J.M. Yan, Q. Jiang,
    Single Layer of Polymeric Metal-Phthalocyanine: Promising Substrate to Realize Single Pt Atom Catalyst with Uniform Distribution,
    J. Phys. Chem. C 118 (2014) 2122-2128 ( abstract )
  80. Qiao Sun, Meng Wang, Zhen Li, Aijun Du, and Debra J. Searles,
    Carbon Dioxide Capture and Gas Separation on B80 Fullerene,
    J. Phys. Chem. C 118 (2014) 2170-2177 ( abstract )
  81. Altynbek Murat, Ivan Rungger, Chengjun Jin, Stefano Sanvito, and Udo Schwingenschlogl,
    Origin of the p-Type Character of AuCl3 Functionalized Carbon Nanotubes,
    J. Phys. Chem. C 118 (2014) 3319-3323 ( abstract )
  82. Shi-Tong Zhang et al.,
    Density Functional Theory Study on the Metal-Support Interaction between Ru Cluster and Anatase TiO2(101) Surface,
    J. Phys. Chem. C 118 (2014) 3514-3522 ( abstract )
  83. Tanmay Banerjee et al.,
    Superior Grafting and State-of-the-Art Interfacial Electron Transfer Rates for Newly Designed Geminal Dicarboxylate Bound Ruthenium(II)- and Osmium(II)-Polypyridyl Dyes on TiO2 Nanosurface,
    J. Phys. Chem. C 118 (2014) 3864-3877 ( abstract )
  84. Jie Gao et al.,
    Structure of Mo2Cx and Mo4Cx Molybdenum Carbide Nanoparticles and Their Anchoring Sites on ZSM-5 Zeolites,
    J. Phys. Chem. C 118 (2014) 4670-4679 ( abstract )
  85. Teresa Alvaro-Munoz, Ana B. Pinar, Dubravka Sisak, Joaquin Perez-Pariente, and Luis Gomez-Hortiguela,
    Synthesis of the Aluminophosphate ICP-1 by Self-Assembly of 1,3-Diphenylguanidine: Insights into Supramolecular Aggregation,
    J. Phys. Chem. C 118 (2014) 4835-4845 ( abstract )
  86. Riguang Zhang, Guiru Wang, Baojun Wang, and Lixia Ling,
    Insight into the Effect of Promoter Mn on Ethanol Formation from Syngas on a Mn-Promoted MnCu(211) Surface: A Comparison with a Cu(211) Surface,
    J. Phys. Chem. C 118 (2014) 5243-5254 ( abstract )
  87. Eric Ganz and Matthew Dornfeld,
    Energetics and Thermodynamics of the Initial Stages of Hydrogen Storage by Spillover on Prototypical Metal-Organic Framework and Covalent-Organic Framework Materials,
    J. Phys. Chem. C 118 (2014) 5657-5663 ( abstract )
  88. Kai Stuckenschneider, Juliane Merz, and Gerhard Schembecker,
    Molecular Interaction of Amino Acids with Acidic Zeolite BEA: The Effect of Water,
    J. Phys. Chem. C 118 (2014) 5810-5819 ( abstract )
  89. Andreas F. Bartelt et al.,
    Efficient Electron Injection from Acyloin-Anchored Semisquarylium Dyes into Colloidal TiO2 Films for Organic Dye-Sensitized Solar Cells,
    J. Phys. Chem. C 118 (2014) 6612-6623 ( abstract )
  90. Yang Liu, Jing Liu, Y.S. Lin, and Ming Chang,
    Effects of Water Vapor and Trace Gas Impurities in Flue Gas on CO2/N2 Separation Using ZIF-68,
    J. Phys. Chem. C 118 (2014) 6744-6751 ( abstract )
  91. Nan Shao et al.,
    Structural Evolution of Medium-Sized Gold Clusters Aun- (n = 36, 37, 38): Appearance of Bulk-Like Face Centered Cubic Fragment,
    J. Phys. Chem. C 118 (2014) 6887-6892 ( abstract )
  92. Todd R. Zeitler, Jeffery A. Greathouse, Julian D. Gale, and Randall T. Cygan,
    Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces,
    J. Phys. Chem. C 118 (2014) 7946-7953 ( abstract )
  93. Hoik Lee et al.,
    Thermodynamic Control of Diameter-Modulated Aluminosilicate Nanotubes,
    J. Phys. Chem. C 118 (2014) 8148-8152 ( abstract )
  94. Hideki Tanaka et al.,
    Adsorption-Induced Structural Transition of ZIF-8: A Combined Experimental and Simulation Study,
    J. Phys. Chem. C 118 (2014) 8445-8454 ( abstract )
  95. Duo Xu et al.,
    Theoretical Study of the Deposition of Pt Clusters on Defective Hexagonal Boron Nitride (h-BN) Sheets: Morphologies, Electronic Structures, and Interactions with O,
    J. Phys. Chem. C 118 (2014) 8868-8876 ( abstract )
  96. Anna Pallas and Karin Larsson,
    Effect by Doping and Surface Termination on c-BN Surface Reactivity: A Theoretical DFT Approach,
    J. Phys. Chem. C 118 (2014) 10061-10075 ( abstract )
  97. Madhu Samolia and T. J. Dhilip Kumar,
    Hydrogen Sorption Efficiency of Titanium-Functionalized Mg-BN Framework,
    J. Phys. Chem. C 118 (2014) 10859-10866 ( abstract )
  98. Baotao Kang and Jin Yong Lee,
    Graphynes as Promising Cathode Material of Fuel Cell: Improvement of Oxygen Reduction Efficiency,
    J. Phys. Chem. C 118 (2014) 12035-12040 ( abstract )
  99. Zhi-Jun Zuo, Le Wang, Lin-Mei Yu, Pei-De Han, and Wei Huang,
    Experimental and Theoretical Studies of Ethanol Synthesis from Syngas over CuZnAl Catalysts without Other Promoters,
    J. Phys. Chem. C 118 (2014) 12890-12898 ( abstract )
  100. Mi-Hee Jung, Kyoung Chul Ko, and Jin Yong Lee,
    Single Crystalline-Like TiO2 Nanotube Fabrication with Dominant (001) Facets Using Poly(vinylpyrrolidone) for High Efficiency Solar Cells,
    J. Phys. Chem. C 118 (2014) 17306-17317 ( abstract )
  101. Lei Wang, Chaozheng He, Wenhua Zhang, Zhenyu Li, and Jinlong Yang,
    Methanol-Selective Oxidation Pathways on Au Surfaces: A First-Principles Study,
    J. Phys. Chem. C 118 (2014) 17511-17520 ( abstract )
  102. Dianyong Tang et al.,
    Investigation of the Cycloisomerization of 1,6-Enynes Catalyzed by Gold Nanoparticles with First-Principles Calculations: Mechanism and Selectivity,
    J. Phys. Chem. C 118 (2014) 18510-18520 ( abstract )
  103. Qian Shao, Levan Tskipuri, and Janice E. Reutt-Robey,
    Vertical Phase Separation in Bilayer [6,6]-Phenyl-C61-butyric Acid Methyl Ester:Zinc Phthalocyanine Films,
    J. Phys. Chem. C 118 (2014) 18612-18617 ( abstract )
  104. Zhi-Jun Zuo, Jing Li, Pei-De Han, and Wei Huang,
    XPS and DFT Studies on the Autoxidation Process of Cu Sheet at Room Temperature,
    J. Phys. Chem. C 118 (2014) 20332-20345 ( abstract )
  105. Sisi Lin and Yong Pei,
    Mechanistic Insight into the Styrene-Selective Oxidation on Subnanometer Gold Clusters (Au16-Au20, Au27, Au28, Au30, and Au32-Au35): A Density Functional Theory Study,
    J. Phys. Chem. C 118 (2014) 20346-20356 ( abstract )
  106. Min Ruan, Hua Hou, Wen Li, and Baoshan Wang,
    Theoretical Study of the Adsorption/Dissociation Reactions of Formic Acid on the α-Al2O3(0001) Surface,
    J. Phys. Chem. C 118 (2014) 20889-20898 ( abstract )
  107. Wei Mao, Jing Hui He, Jia Qiang Gu, Guo Qin Xu, and Eng Soon Tok,
    Reaction Mechanism and Regioselectivity of Methyl Oxirane on Si(111)-(7X7),
    J. Phys. Chem. C 118 (2014) 21509-21516 ( abstract )
  108. Zhaoyong Guan et al.,
    Metal-Free Magnetism and Half-Metallicity of Carbon Nitride Nanotubes: A First-Principles Study,
    J. Phys. Chem. C 118 (2014) 22491-22498 ( abstract )
  109. E. Perim, R. Paupitz, P. A. S. Autreto, and D. S. Galvao,
    Inorganic Graphenylene: A Porous Two-Dimensional Material With Tunable Band Gap,
    J. Phys. Chem. C 118 (2014) 23670-23674 ( abstract )
  110. Yu Wang, Yafei Li, and Zhongfang Chen,
    Reducing Band Gap and Enhancing Carrier Mobility of Boron Nitride Nanoribbons by Conjugated π Edge States,
    J. Phys. Chem. C 118 (2014) 25051-25056 ( abstract )
  111. Yanqun Tang et al.,
    Assembly of Ruthenium-Based Complex into Metal-Organic Framework with Tunable Area-Selected Luminescence and Enhanced Photon-to-Electron Conversion Efficiency,
    J. Phys. Chem. C 118 (2014) 25365-25373 ( abstract )
  112. Xin Tan, Fengyu Li, and Zhongfang Chen,
    Metallic BSi3 Silicene and Its One-Dimensional Derivatives: Unusual Nanomaterials with Planar Aromatic D6h Six-Membered Silicon Rings,
    J. Phys. Chem. C 118 (2014) 25825-25835 ( abstract )
  113. Xin Tan, Carlos R. Cabrera, and Zhongfang Chen,
    Metallic BSi3 Silicene: A Promising High Capacity Anode Material for Lithium-Ion Batteries,
    J. Phys. Chem. C 118 (2014) 25836-25843 ( abstract )
  114. Tian Yuan and Karin Larsson,
    Theoretical Study of Size Effects on Surface Chemical Properties for Nanoscale Diamond Particles,
    J. Phys. Chem. C 118 (2014) 26061-26069 ( abstract )
  115. Na Rae Kim, Kihyun Shin, Inyu Jung, Moonsub Shim, and Hyuck Mo Lee,
    Ag-Cu Bimetallic Nanoparticles with Enhanced Resistance to Oxidation: A Combined Experimental and Theoretical Study,
    J. Phys. Chem. C 118 (2014) 26324-26331 ( abstract )
  116. Volodymyr M. Dzhagan et al.,
    Raman Scattering Study of Cu3SnS4 Colloidal Nanocrystals,
    J. Phys. Chem. C 118 (2014) 27554-27558 ( abstract )
  117. Yosslen Aray et al.,
    First-Principles Study of the Nature of Niobium Sulfide Catalyst for Hydrodesulfurization in Hydrotreating Conditions,
    J. Phys. Chem. C 118 (2014) 27823-27832 ( abstract )
  118. Reza Gholizadeh and Yang-Xin Yu,
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    Graphdiyne as a metal-free catalyst for low-temperature CO oxidation,
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    BNNTs under the influence of external electric field as potential new drug delivery vehicle of Glu, Lys, Gly and Ser amino acids: A first-principles study,
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    Iodinated AlIII-Based Phthalocyanines are Promising Sensitizers for Dye-Sensitized Solar Cells; A Theoretical Comparison Between ZnII, MgII, and AlIII-Based Phthalocyanine Sensitizers,
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  253. Davood Farmanzadeh, Leila Tabari,
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  254. Joel Antunez-Garcia, R. Nunez-Gonzalez, D. H. Galvan, Alvaro Posada-Amarillas,
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  255. Cui Yan-Hong, Chen Yan-Fei, Deng Dong-Shun, Ai Ning, Zhao Yong,
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  259. Kacper Druzbicki and Ireneusz Natkaniec,
    Vibrational properties of water retained in graphene oxide,
    Chemical Physics Letters 600 (2014) 106-111 ( abstract )
  260. Bo Xiao, Xuefang Yu, Hong Hu, Yihong Ding,
    Beryllium decorated armchair boron nitride nanoribbon: A new planar tetracoordinate nitride containing system with enhanced conductivity,
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  261. Shuang Li, Yifeng Wu, Wei Liu, Yonghao Zhao,
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    Chemical Physics Letters 609 (2014) 161-166 ( abstract )
  262. Takuya Sugimoto, Tatsuroh Mizushima, Akisumi Okamoto, Noriyuki Kurita,
    Structures and electronic properties of metal organic frameworks: DFT and ab initio FMO calculations for model systems,
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    High-capacity hydrogen storage using Li-decorated Li2P sheet,
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    Determination of the Crystal Structure of Hexaphenyldisilane from Powder Diffraction Data and Its Thermodynamic Properties,
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    A Molecular modeling study of the changes of some steric properties of the precatalysts during the olefin metathesis reaction,
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  272. Frans T. I. Marx, Johan H. L. Jordaan, Gerhard Lachmann and Hermanus C. M. Vosloo,
    A comparison of low and high activity precatalysts: Do the calculated energy barriers during the self-metathesis reaction of 1-Octene correlate with the precatalyst metathesis activity?
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    Theoretical Study on the Allosteric Regulation of an Oligomeric Protease from Pyrococcus horikoshii by Cl- Ion,
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    Lignin Hydrolysis and Phosphorylation Mechanism during Phosphoric Acid-Acetone Pretreatment: A DFT Study,
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  276. Alireza Soltani, Mohammad T. Baei, E. Tazikeh Lemeski, Malihe Shahini,
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  277. Lindsay C. Shuller-Nickles, Will M. Bender, Sarah M. Walker and Udo Becker,
    Quantum-Mechanical Methods for Quantifying Incorporation of Contaminants in Proximal Minerals,
    Minerals 4 (2014) 690-715 ( abstract )
  278. Meiyi Zhang, Guangzhi He, Gang Pan,
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  279. Seon-Yeong Gwon, Sung-Hoon Kim,
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    Comparative studies and modeling structures of two new isomers containing binuclear PdII complexes derived from 2,4,6-tri-(2-pyridyl)-1,3,5-triazine (TPTZ),
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  282. Kaku Dutta, Ramesh C. Deka, Diganta Kumar Das,
    A new fluorescent and electrochemical Zn2+ ion sensor based on Schiff base derived from benzil and L-tryptophan,
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  284. Boddu Ananda Rao, Jae-Young Lee, Young-A. Son,
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    Synthesis, characterization, molecular modeling and antioxidant activity of Girard's T thiosemicarbazide and its complexes with some transition metal ions,
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  286. D. K. Hubler, J. C. Baygents, B. P. Chaplin and J. Farrell,
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  287. Ruxi Chen, Lei Guo, Shenying Xu,
    Experimental and Theoretical Investigation of 1-hydroxybenzotriazole as a Corrosion Inhibitor for Mild Steel in Sulfuric Acid Medium,
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  288. Adolfo Ferre-Vilaplana, Ruben Gisbert, Enrique Herrero,
    On the electrochemical properties of platinum stepped surfaces vicinal to the (100) pole. A computational study,
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  289. Yu Jing, Edwin O. Ortiz-Quiles, Carlos R. Cabrera, Zhongfang Chen, Zhen Zhou,
    Layer-by-Layer Hybrids of MoS2 and Reduced Graphene Oxide for Lithium Ion Batteries,
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    Understanding Persulfate Production at Boron Doped Diamond Film Anodes,
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    Modifying the electronic and magnetic properties of the boron nitride (BN) nanosheet by NHx (x = 0, 1, and 2) groups,
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    A Specific Colorimetric Signaling of Biological Thiolsbased on Intermolecular n-π Charge Transfer Interaction,
    Fibers and Polymers 15 (2014) 891-893 ( abstract )
  293. Mahmoud N. EL-Haddad,
    Hydroxyethylcellulose used as an eco-friendly inhibitor for 1018 c-steel corrosion in 3.5% NaCl solution,
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    Synthesis, characterization, molecular modelling and biological activity of 2-(pyridin-1-ium-1-yl) acetate and its Cu2+, Pt4+, Pd2+, Au3+ and Nd3+ complexes,
    Applied Organometallic Chemistry 28 (2014) 712-719 ( abstract )
  296. Xiaochuan Li, Young-A Son,
    Efficient luminescence from easily prepared fluorine-boron core complexes based on benzothiazole and benzoxazole,
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  297. Seong-Min Ji, Seon-Yeong Gwon, Sung-Hoon Kim,
    Highly sensitive sensing of volatile organic compound ethylamine,
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  298. Bong-Seop Lee, Shiang-Tai Lin,
    A priori prediction of the octanol-water partition coefficient (Kow) of ionic liquids,
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  301. Young-A Son, Seon-Yeong Gwon & Sung-Hoon Kim,
    Chromene and Imidazole Based D-π-A Chemosensor Preparation and Its Anion Responsive Effects,
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  302. Xiaochuan Li, Nan Zhao, Lihua Yu & Young-A Son,
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    PL Quenching of Poly(3-hexylthiophene) by 2,2',7,7'-Tetradiphenylamino-9,9'-Bifluorenylidene,
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    Deprotonation/Protonation Induced Spectral Switching of 1,8-Naphthalimide Dye,
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  305. Young-A Son, Seon-Yeong Gwon & Sung-Hoon Kim,
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  306. Xiaochuan Li, Wenjuan Jiang & Young-A Son,
    Properties of Star Shaped Thiophene Materials Having a Build-In Photochromic Core,
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    UV Blocking by Mg-Zn-Al Layered Double Hydroxides for the Protection of Asphalt Road Surfaces,
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    Fundamental studies of H2 interaction with MAl3 clusters [M = Li, Sc, Ti, Zr],
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  316. Weiyin Li, Fuyi Chen,
    Effect of multiple exciton generation on ultraviolet-visible absorption of Ag-Cu clusters: Ab initio study,
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    Computational and Theoretical Chemistry 1028 (2014) 98-105 ( abstract )
  322. Jinxia Li, Congjie Zhang,
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    Computational and Theoretical Chemistry 1033 (2014) 14-22 ( abstract )
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  327. Feng CuiJu, Cai LiLi,
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  328. Hironori Sakai, Naohisa Wada,
    Full-quantum chemical calculations of the absorption maxima of oxyluciferin in the catalytic center of firefly luciferase containing adenosine monophosphate,
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  329. Chunmei Tang, Weihua Zhu, Kaixiao Zhang, Xiang He, Feng Zhu,
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  330. Alireza Najafi Chermahini, Behzad Hosseinzadeh, Alireza Salimi Beni, Abbas Teimouri, Mahmood Moradi,
    A periodic density functional theory study of tetrazole adsorption on anatase surfaces: potential application of tetrazole rings in dye-sensitized solar cells,
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  331. Jing-wen Feng, Jing-xiang Zhao,
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  332. Christian Solis-Calero, Joaquin Ortega-Castro, Alfonso Hernandez-Laguna, Francisco Munoz,
    DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal,
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    Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic, defected, and Ti (N, Ag) doped graphene: a DFT study,
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    Theoretical studies on a new high energy density compound 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO),
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  335. Jing-wen Feng, Yue-Jie Liu, Jing-xiang Zhao,
    Theoretical prediction of the mechanisms for defect healing or oxygen doping in a hexagonal boron nitride (h-BN) sheet with nitrogen vacancies by NO2 molecules,
    Journal of Molecular Modeling 20 (2014) 2307 ( abstract )
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    Theoretical study of CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd and Ag),
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    Indigo adsorption on a silicate surface: a theoretical density functional study,
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    Tunable electronic properties of ultra-thin boron-carbon-nitrogen heteronanotubes for various compositions,
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  339. Wenqiang Ma, Fuyi Chen, Nan Zhang, Xiaoqiang Wu,
    Oxygen reduction reaction on Cu-doped Ag cluster for fuel-cell cathode,
    Journal of Molecular Modeling 20 (2014) 2454 ( abstract )
  340. Wen Qian, Yuanjie Shu, Huarong Li, Qing Ma,
    The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study,
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  341. Yue Wang, Juan Zhang, Gang Huang, Xinhua Yao, Qingyi Shao,
    The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study,
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  342. Jolanta Natalia Latosinska, Magdalena Latosinska, Grzegorz A. Olejniczak, Janez Seliger and Veselko Zagar,
    Topology of the Interactions Pattern in Pharmaceutically Relevant Polymorphs of Methylxanthines (Caffeine, Theobromine, and Theophiline): Combined Experimental (1H-14N Nuclear Quadrupole Double Resonance) and Computational (DFT and Hirshfeld-Based) Study,
    J. Chem. Inf. Model. 54 (2014) 2570-2584 ( abstract )
  343. Adriana Trinchero, Anders Hellman and Henrik Gronbeck,
    Metal-oxide sites for facile methane dissociation,
    physica status solidi (RRL) - Rapid Research Letters 8 (2014) 605-609 ( abstract )
  344. Zhimin Ao and Sean Li,
    Electric field manipulated reversible hydrogen storage in graphene studied by DFT calculations,
    physica status solidi (a) 211 (2014) 315-356 ( abstract )
  345. Zhicong Fang and Xiangjun Kuang,
    Hydrogen molecule adsorption on AunPt (n=1-12) clusters in comparison with corresponding pure Aun+1 (n=1-12) clusters,
    physica status solidi (b) 251 (2014) 446-454 ( abstract )
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    Theoretical study of the geometries and decomposition energies of CO2 on Al12X: Doping effect of Al12X,
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  347. Yu-qing Zhang, Yue-Jie Liu, Yan-ling Liu, Jing-xiang Zhao,
    Boosting sensitivity of boron nitride nanotube (BNNT) to nitrogen dioxide by Fe encapsulation,
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  348. Y.L. Li, B.D. Wu, H. Qiu, T.L. Zhang & L. Yang,
    Energetic materials composed of coordination polymers: {[Zn(μ-atrz)3](ClO4).2H2O}n and {[Cu(μ-atrz)3](NO3).2H2O}n,
    Journal of Coordination Chemistry 67 (2014) 2016-2027 ( abstract )
  349. Francesco Caruso, Miriam Rossi & Alessio Caruso,
    Correlation between DFT calculated and X-ray structures from CSD, for Cu(II) and Cu(I) coordination spheres when coordinated to four acyclic amine ligands. A reconsideration of copper(II) planarity,
    Journal of Coordination Chemistry 67 (2014) 3932-3939 ( abstract )
  350. Zhi-Jun Zuo, Le Wang, Pei-De Han, Wei Huang,
    Insights into the reaction mechanisms of methanol decomposition, methanol oxidation and steam reforming of methanol on Cu(111): A density functional theory study,
    International Journal of Hydrogen Energy 39 (2014) 1664-1679 ( abstract )
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    A vibrational spectroscopic and modeling study of poly(2,5-benzimidazole) (ABPBI) - Phosphoric acid interactions in high temperature PEFC membranes,
    International Journal of Hydrogen Energy 39 (2014) 2776-2784 ( abstract )
  352. Zhinan Ma, Xudong Zhao, Qing Tang, Zhen Zhou,
    Computational prediction of experimentally possible g-C3N3 monolayer as hydrogen purification membrane,
    International Journal of Hydrogen Energy 39 (2014) 5037-5042 ( abstract )
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    Li-decorated double vacancy graphene for hydrogen storage application: A first principles study,
    International Journal of Hydrogen Energy 39 (2014) 11016-11026 ( abstract )
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    Al-decorated carbon nanotube as the molecular hydrogen storage medium,
    International Journal of Hydrogen Energy 39 (2014) 11990-11998 ( abstract )
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    Doping the transition metal atom Fe, Co, Ni into C48B12 fullerene for enhancing H2 capture: A theoretical study,
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    Enhancement of hydrogen binding affinity with low ionization energy Li2F coating on C60 to improve hydrogen storage capacity,
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    Stable spin states of boron, aluminum and silicon dimers in a self-consistent GW calculation,
    Modern Physics Letters B 28 (2014) 1450166 ( abstract )
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    Growth of thick InGaN layers by tri-halide vapor phase epitaxy,
    Japanese Journal of Applied Physics 53 (2014) 05FL02 ( abstract )
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    Role of the Surface N-H Molecular Layer in High Quality In-RICH InGaN Growth by MOVPE,
    Journal of Chemical Engineering of Japan 47 (2014) 615-619 ( abstract )
  484. Xi-Ming Chen, Chun-Yang Jia, Zhong-Quan Wan, Xiao-Jun Yao,
    Theoretical Investigations of Tetrathiafulvalene Derivative as Electron Donor in Organic Dye for Dye-Sensitized Solar Cells,
    Acta Physico-Chimica Sinica 30 (2014) 273-280 ( abstract )
  485. Shi Wei, Zhang Lian-Yang, Xia Sheng-Jie, Ni Zhe-Ming,
    Adsorption of Thiophene on M(111) (M=Pd, Pt, Au) Surfaces,
    Acta Physico-Chimica Sinica 30 (2014) 2249-2255 ( abstract )
  486. Yexin Zhang, Shaojie Chen, Qian Li, Zhaoliang Zhang, Jian Zhang,
    Different mechanisms between reactions of soot with gaseous and adsorbed NO2,
    Chinese Science Bulletin 59 (2014) 4003-4007 ( abstract )
  487. Li Le-Le, Gao Teng-Fei, Zhang Ruan-Yu and Zhang Hong,
    Multiscale Study of Hydrogen Adsorption on Six Designed Covalent Organic Frameworks Based on Porphyrazine, Cyclobutane and Scandium,
    Chinese Physics Letters 31 (2014) 097101 ( abstract )
  488. Liu Hai-Long, Liu Yan, Wang Tao and Ao Zhi-Min,
    AA bilayer graphene on Si-terminated SiO2 under electric field,
    Chinese Physics B 23 (2014) 026802 ( abstract )
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    The ternary Ni-Al-Co embedded-atom-method potential for γ/γ' Ni-based single-crystal superalloys: Construction and application,
    Chinese Physics B 23 (2014) 033401 ( abstract )
  490. Zhang Xue-Na, Wang Rong and Xue Gi,
    Theoretical insights into the formation of thiolate-protected nanoparticles from gold (III) chloride,
    Chinese Physics B 23 (2014) 098201 ( abstract )
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    Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study,
    Chinese Physics B 23 (2014) 117103 ( abstract )
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    The smart precursors of energetic-energetic cocrystals from eutectic precursors,
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    Structure and electrical conductivity of amorphous solid-core carbon nanofibers produced in flames,
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    Theoretical Investigation of Edge-modified Zigzag Graphene Nanoribbons by Scandium Metal with Pyridine-like Defects: A Potential Hydrogen Storage Material,
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