QQ客服 官方微博 反馈留言

浏览/检索结果: 共44条，第1-10条 帮助 限定条件 发表日期：2012    专题：厦门大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Reaction of p-Chloronitrobenzene Adsorbed on Silver Nanoparticles 期刊论文 http://dx.doi.org/10.3866/pku.whxb201209052, 2012 Luo, W. L.; Su, Y. Q.; Tian, X. D.; Zhao, L. B.; Wu, D. Y.; Tian, Z. Q.; 田中群 收藏  |  浏览/下载：5/0  |  提交时间：2013/12/12 ENHANCED RAMAN-SCATTERING  CATALYTIC COUPLING REACTION  SELF-ASSEMBLED MONOLAYERS  DENSITY-FUNCTIONAL THEORY  VIBRATIONAL SPECTRA  BENZENE DERIVATIVES  SELECTION-RULES  SURFACE  AMINOTHIOPHENOL  SPECTROSCOPY   Vibrationally resolved photoelectron imaging of platinum carbonyl anion Pt(CO)(n)(-) (n=1-3): Experiment and theory 期刊论文 http://dx.doi.org/10.1063/1.4768004, 2012 Liu, Zhiling; Xie, Hua; Qin, Zhengbo; Cong, Ran; Wu, Xia; Tang, Zichao; Lu, Xin; He, Jian; 何坚 收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22 VALENCE PHOTOEMISSION SPECTRA  COLLISION-INDUCED DISSOCIATION  DENSITY-FUNCTIONAL THEORY  ELECTRONIC-STRUCTURES  RAMAN-SPECTROSCOPY  BINDING-ENERGIES  BASIS-SETS  CO  PD  ATOMS   Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications 期刊论文 http://dx.doi.org/10.1021/jp303276z, 2012 Hofmann, Timo; Yu, Ted H.; Folse, Michael; Weinhardt, Lothar; Baer, Marcus; Zhang, Yufeng; Merinov, Boris V.; Myers, Deborah J.; Goddard, William A., III; Heske, Clemens; 张宇 收藏  |  浏览/下载：44/0  |  提交时间：2015/07/22 OXYGEN REDUCTION REACTION  X-RAY PHOTOEMISSION  PALLADIUM ALLOY ELECTROCATALYSTS  PHOTOIONIZATION CROSS-SECTIONS  SURFACE ELECTRONIC-STRUCTURE  DENSITY-FUNCTIONAL THEORY  SINGLE-CRYSTAL SURFACES  MEAN FREE PATHS  VALENCE BANDS  NOBLE-METALS   Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg-Teller Effects: Formalism and Its Realistic Applications 期刊论文 http://dx.doi.org/10.1021/ct300640c, 2012 Ma, Huili; Liu, Jie; Liang, WanZhen; 梁万珍 收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22 DENSITY-FUNCTIONAL THEORY  TAMM-DANCOFF APPROXIMATION  FRANCK-CONDON PRINCIPLE  POLYATOMIC-MOLECULES  VIBRONIC TRANSITIONS  DYNAMICAL SYMMETRY  SCATTERING  ABSORPTION  SPECTROSCOPY  INTENSITIES   The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H-center dot with X = O, NH, and CH2 期刊论文 http://dx.doi.org/10.1021/ct3004595, 2012 Cembran, A.; Provorse, M. R.; Wang, C. W.; Wu, W.; Gao, J. L.; 吴玮 收藏  |  浏览/下载：5/0  |  提交时间：2013/12/12 COUPLED ELECTRON-TRANSFER  DENSITY-FUNCTIONAL THEORY  VALENCE-BOND THEORY  POTENTIAL-ENERGY SURFACES  AB-INITIO  TRANSFER MECHANISMS  CHEMICAL-REACTIONS  S(N)2 REACTION  RATE CONSTANTS  MARCUS-THEORY   XO: An extended ONIOM method for accurate and efficient modeling of large systems 期刊论文 http://dx.doi.org/10.1002/jcc.23051, 2012 Guo, Wenping; Wu, Anan; Zhang, Igor Ying; Xu, Xin; 吴安安; 徐昕 收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22 DENSITY-FUNCTIONAL THEORY  MOLECULAR-ORBITAL METHOD  FRAGMENT-BASED APPROACH  VIBRATIONAL-SPECTRA  GEOMETRY OPTIMIZATIONS  COMPUTATIONAL METHOD  QM/MM SIMULATIONS  ELECTRON-DENSITY  ENERGY METHOD  CHEMISTRY   Efficient Light Harvesting and Charge Collection of Dye-Sensitized Solar Cells with (001) Faceted Single Crystalline Anatase Nanoparticles 期刊论文 http://dx.doi.org/10.1021/jp3053967, 2012 Hao, Feng; Wang, Xiao; Zhou, Chen; Jiao, Xingjian; Li, Xin; Li, Jianbao; Lin, Hong; 李鑫 收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22 TIO2 NANOTUBE ARRAYS  TRANSPARENT CONDUCTING OXIDE  DENSITY-FUNCTIONAL THEORY  NANOWIRE ARRAYS  PHOTOCURRENT SPECTROSCOPY  IMPEDANCE SPECTROSCOPY  CONVERSION EFFICIENCY  TRANSPORT  RECOMBINATION  NANOSHEETS   A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO2 (101) Sheets 期刊论文 2012 Liu Hao; Lin Meng-Hai; 林梦海; Tan Kai; 谭凯 收藏  |  浏览/下载：2/0  |  提交时间：2013/03/01 Tight-binding density functional theory method  TiO2  Anatase  Nanotube   Coordination of Bi3+ to metal-free metallothionein: Spectroscopy and density functional calculation of structure, coordination, and electronic excitations 期刊论文 2012 He, Yonghui; Chen, Shu; Liu, Younian; Liang, Yizeng; Xiang, Juan; Wu, Deyin; 吴德印; Zhou, Feimeng 收藏  |  浏览/下载：131/0  |  提交时间：2013/03/04 Bi3+  Metal-free metallothionein  Coordination  Density functional theory  Time dependent density functional theory   INSIGHTS INTO THE SOLVATO-/THERMO-PROMOTED INTRAMOLECULAR ELECTRON TRANSFER IN A TTF-sigma -TCNQ DYAD WITH AN EXTREMELY LOW HOMO-LUMO GAP 期刊论文 2012 Zhou, Yuhua; Tan, Kai; 谭凯; Lu, Xin; 吕鑫 收藏  |  浏览/下载：3/0  |  提交时间：2013/03/26 Density functional theory  conductor-like polarizable continuum model  solvent polarization effects  donor-acceptor  chameleon