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A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system 期刊论文
journal of chemical physics, 2015, 卷号: 142, 期号: 20, 页码: 204302
作者:  Li, Jun;  Chen, Jun;  Zhao, Zhiqiang;  Xie, Daiqian;  Zhang, Dong H.
收藏  |  浏览/下载：22/0  |  提交时间：2015/11/16
Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion 期刊论文
journal of chemical physics, 2014, 卷号: 141, 期号: 23, 页码: 235101
作者:  Zhao, Li;  Zhou, Pan-Wang;  Li, Bin;  Gao, Ai-Hua;  Han, Ke-Li
收藏  |  浏览/下载：16/0  |  提交时间：2015/11/16
Framework Stability and Bronsted Acidity of Isomorphously Substituted Interlayer-Expanded Zeolite COE-4: A Density Functional Theory Study 期刊论文
chemphyschem, 2014, 卷号: 15, 期号: 8, 页码: 1700-1707
作者:  Li, Haichao;  Zhou, Danhong;  Tian, Dongxu;  Shi, Chuan;  Mueller, Ulrich
收藏  |  浏览/下载：29/0  |  提交时间：2015/11/16
Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene 期刊论文
computational and theoretical chemistry, 2014, 卷号: 1031, 期号: 1, 页码: 13-21
作者:  Gao, Ai-Hua;  Li, Bin;  Zhang, Pei-Yu;  Liu, Jianyong
收藏  |  浏览/下载：12/0  |  提交时间：2014/09/11
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
Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials 期刊论文
journal of molecular modeling, 2013, 卷号: 19, 期号: 2, 页码: 551-558
作者:  Xu, Peijun;  Shen, Hujun;  Yang, Lu;  Ding, Yang;  Li, Beibei
收藏  |  浏览/下载：31/0  |  提交时间：2014/09/11
Stability of Extraframework Iron-Containing Complexes in ZSM-5 Zeolite 期刊论文
journal of physical chemistry c, 2013, 卷号: 117, 期号: 1, 页码: 413-426
作者:  Li, Guanna;  Pidko, Evgeny A.;  van Santen, Rutger A.;  Li, Can;  Hensen, Emiel J. M.
收藏  |  浏览/下载：19/0  |  提交时间：2014/09/11
Are DFT Methods Accurate in Mononuclear Ruthenium-Catalyzed Water Oxidation? An ab initio Assessment 期刊论文
J. Chem. Theory Comput, 2013, 卷号: 9, 期号: 4, 页码: 1872-1879
作者:  Kang RH(康润华);  Chen H(陈辉)
收藏  |  浏览/下载：9/0  |  提交时间：2015/10/14
Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene 期刊论文
journal of chemical physics, 2012, 卷号: 137, 期号: 20, 页码: 2043051
作者:  Gao, Ai-Hua;  Li, Bin;  Zhang, Pei-Yu;  Han, Ke-Li
收藏  |  浏览/下载：10/0  |  提交时间：2013/10/11
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

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