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浏览/检索结果: 共13条，第1-10条 帮助 限定条件 学科主题：物理化学     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory 期刊论文 journal of computational chemistry, 2014, 卷号: 35, 期号: 2, 页码: 109-120 作者:  Zhou, Panwang;  Liu, Jianyong;  Han, Keli;  He, Guozhong 收藏  |  浏览/下载：23/0  |  提交时间：2015/11/16 spin-flip density functional theory  photoisomerization  PSB3  PSB11   Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method 期刊论文 computational and theoretical chemistry, 2013, 卷号: 1023, 页码: 10-18 作者:  Fan, Guohong;  Liu, Jianyong;  He, Guozhong 收藏  |  浏览/下载：15/0  |  提交时间：2014/09/11 Nonadiabatic dynamics  Photo-isomerization  Zhu-Nakamura theory  Bridged-azobenzene  Time-dependent density functional tight-binding method   Half sandwich structures of MC6F6- (M = Ag and Au): An experimental and theoretical study 期刊论文 journal of molecular structure, 2013, 卷号: 1032, 页码: 111-117 作者:  Sun, Zhang;  Tang, Zichao;  Gao, Zhen 收藏  |  浏览/下载：19/0  |  提交时间：2014/09/11 Anionic complexes  Half sandwich structures  Photoelectron spectroscopy  Density functional theory   An exploration of the mechanisms for the formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan by density functional theory 期刊论文 computational and theoretical chemistry, 2012, 卷号: 997, 页码: 88-93 作者:  Yang, Kun;  Chen, Xiao-Fang;  Lai, Wei-Peng;  Wang, Bo-Zhou 收藏  |  浏览/下载：15/0  |  提交时间：2013/10/11 Furoxan  Diazotization  Dehydrochlorination  Cycloaddition  Mechanism  Density functional theory   Hydrogen Bonding Effects on the Photophysical Properties of 2,3-dihydro-3-keto-1H-pyrido[3,2,1-kl]phenothiazine 期刊论文 chinese journal of chemical physics, 2012, 卷号: 25, 期号: 3, 页码: 254-260 作者:  Yang, Song-qiu;  He, Guo-zhong 收藏  |  浏览/下载：18/0  |  提交时间：2013/10/11 2  Time-dependent density functional theory  Femtosecond transient absorption spectroscopy  Hydrogen bonding effect  3-dihydro-3-keto-1H-pyrido[3  2  1-kl]phenothiazine   FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION 期刊论文 journal of theoretical & computational chemistry, 2012, 卷号: 11, 期号: 3, 页码: 493-504 作者:  Liu, Yu-Hui;  Zhou, Pan-Wang 收藏  |  浏览/下载：14/0  |  提交时间：2013/10/11 The photolysis dynamics  9-fluorenol  time-dependent density functional theory   Recent density functional theory model calculations of drug metabolism by cytochrome P450 期刊论文 coordination chemistry reviews, 2012, 卷号: 256, 期号: 11-12, 页码: 1137-1150 作者:  Li, Dongmei;  Wang, Yong;  Han, Keli 收藏  |  浏览/下载：14/0  |  提交时间：2013/10/11 Density functional theory  Compound I  Hydrogen atom transfer  Two-state reactivity   Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing Substituent 期刊论文 journal of computational chemistry, 2011, 卷号: 32, 期号: 15, 页码: 3218-3225 作者:  Chai, Shuo;  Wen, Shu-Hao;  Huang, Jin-Dou;  Han, Ke-Li 收藏  |  浏览/下载：26/0  |  提交时间：2012/07/09 density functional theory  electron transport  anisotropic mobility  n-type  electronic coupling   Understanding electron-withdrawing substituent effect on structural, electronic and charge transport properties of perylene bisimide derivatives 期刊论文 organic electronics, 2011, 卷号: 12, 期号: 11, 页码: 1806-1814 作者:  Chai, Shuo;  Wen, Shu-Hao;  Han, Ke-Li 收藏  |  浏览/下载：7/0  |  提交时间：2012/07/09 Charge transport  Anisotropic mobility  Density functional theory  Electron-withdrawing  n-Type   Electron Affinities of the Early Lanthanide Monoxide Molecules 期刊论文 chinese journal of chemical physics, 2011, 卷号: 24, 期号: 5, 页码: 604-610 作者:  Chi, Chao-xian;  Xie, Hua;  Cong, Ran;  Tang, Zi-chao;  Zhou, Ming-fei 收藏  |  浏览/下载：19/0  |  提交时间：2012/07/09 LaO  CeO  PrO  NdO  Electron affinity  Photoelectron imaging  Density functional calculation  Ligand field theory