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浏览/检索结果: 共9条，第1-9条 帮助 限定条件 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 Planar Mobius aromatic pentalenes incorporating 16 and 18 valence electron osmiums 期刊论文 http://dx.doi.org/10.1038/ncomms4265, 2014 Zhu, Congqing; Luo, Ming; Zhu, Qin; Zhu, Jun; Schleyer, Paul V. R.; Wu, Judy I-Chia; Lu, Xin; Xia, Haiping; 朱军; 夏海平 收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22 POLARIZABLE CONTINUUM MODEL  INDEPENDENT CHEMICAL-SHIFTS  TRANSITION-METAL  EXPANDED PORPHYRINS  AB-INITIO  CHEMISTRY  DENSITY  ANNULENES  RINGS  TWIST   Ab initio nonorthogonal valence bond methods 期刊论文 http://dx.doi.org/10.1002/wcms.1105, 2013 Su, Peifeng; Wu, Wei; 苏培峰; 吴玮 收藏  |  浏览/下载：2/0  |  提交时间：2015/07/22 FRAGMENT POTENTIAL METHOD  QUANTUM-MECHANICAL CALCULATIONS  HYDROGEN ABSTRACTION REACTIONS  POLARIZABLE CONTINUUM MODEL  ORBITAL WAVE-FUNCTIONS  CONFIGURATION-INTERACTION  ANISOTROPIC DIELECTRICS  DISSOCIATION ENERGIES  RESONANCE STRUCTURES  DYNAMIC CORRE   Aromaticity Effects on the Profiles of the Lowest Triplet-State Potential-Energy Surfaces for Rotation about the CC Bonds of Olefins with Five-Membered Ring Substituents: An Example of the Impact of Baird's Rule 期刊论文 http://dx.doi.org/10.1002/chem.201300008, 2013 Zhu, Jun; Fogarty, Heather A.; Mollerstedt, Helene; Brink, Maria; Ottosson, Henrik; 朱军 收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22 CHIROPTICAL MOLECULAR SWITCH  POLARIZABLE CONTINUUM MODEL  INDEPENDENT CHEMICAL-SHIFTS  EXCITED-STATE  AQUEOUS-SOLUTION  GROUND-STATE  CARBON ACIDS  ORGANIC-PHOTOCHEMISTRY  DENSITY FUNCTIONALS  VISIBLE-LIGHT   Free energy decomposition analysis of bonding and nonbonding interactions in solution 期刊论文 2012 Su, Peifeng; 苏培峰; Liu, Hui; Wu, Wei; 吴伟 收藏  |  浏览/下载：2/0  |  提交时间：2013/03/08 POLARIZABLE CONTINUUM MODEL  INTERMOLECULAR INTERACTIONS  MOLECULAR-INTERACTIONS  ANALYTICAL DERIVATIVES  GEOMETRY OPTIMIZATION  SOLVATION MODELS  2ND DERIVATIVES  COMPLEXES  FIELD  GRADIENTS   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   CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F(4)TCNQ RADICAL DYAD IN DIFFERENT ENVIRONMENTS 期刊论文 http://dx.doi.org/10.1142/S0219633612500319, 2012 Zhou, Yuhua; Tan, Kai; Lu, Xin; 吕鑫 收藏  |  浏览/下载：45/0  |  提交时间：2015/07/22 DENSITY-FUNCTIONAL THEORY  INTRAMOLECULAR CHARGE-TRANSFER  POLARIZABLE CONTINUUM MODEL  ELECTRON-TRANSFER  TETRATHIAFULVALENE UNITS  THERMOCHEMICAL KINETICS  MOLECULAR RECTIFIERS  ENERGY  IMPLEMENTATION  DERIVATIVES   VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method 期刊论文 http://dx.doi.org/10.1021/jp211314j, 2012 Ying, F. M.; Chang, X.; Su, P. F.; Wu, W.; 吴玮 收藏  |  浏览/下载：5/0  |  提交时间：2013/12/12 POLARIZABLE CONTINUUM MODEL  DENSITY-FUNCTIONAL THEORY  AB-INITIO VB/MM  WATER CLUSTERS  ANISOTROPIC DIELECTRICS  CHEMICAL-REACTIONS  SOLVATION MODELS  SCF CALCULATIONS  IONIC-SOLUTIONS  HYDRATED IONS   2-(2-巯苯基)苯并噁唑分子内质子转移的理论研究 期刊论文 2009 易平贵; 彭洪亮; 于贤勇; 汪朝旭; 唐臻强; 王涛 收藏  |  浏览/下载：4/0  |  提交时间：2016/05/17 2-(2-巯苯基)苯并噁唑  分子内质子转移  密度泛函理论  极化连续介质模型  2-(2-mercaptophenyl)benzoxazole  intramolecular proton transfer  density functional theory  polarizable continuum model   Identity S(N)2 reactions X-+CH3X -> XCH3+X-(X=F,Cl,Br, and I) in vacuum and in aqueous solution: A valence bond study 期刊论文 http://dx.doi.org/10.1002/chem.200600372, 2006 Wu,W; Shaik,S; Song,LC; Hiberty,PC; 吴玮 收藏  |  浏览/下载：6/0  |  提交时间：2013/12/12 POLARIZABLE CONTINUUM MODEL  CURVE-CROSSING DIAGRAMS  CONSISTENT-FIELD METHOD  GAS-PHASE  AB-INITIO  SN2 REACTION  CONFIGURATION-INTERACTION  ELECTRONIC-STRUCTURE  METHYL-CHLORIDE  TEMPERATURE-DEPENDENCE