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CORC

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Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model 期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2018, 卷号: 19, 期号: 4
作者:  Xu, Peng;  Zhang, Cai-Rong;  Wang, Wei;  Gong, Ji-Jun;  Liu, Zi-Jiang
收藏  |  浏览/下载：7/0  |  提交时间：2019/11/15
Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong; Liu, Wenjian
收藏  |  浏览/下载：6/0  |  提交时间：2017/12/04
The Theoretical Estimation of the Bioluminescent Efficiency of the Firefly via a Nonadiabatic Molecular Dynamics Simulation 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2015, 卷号: 6, 期号: 3, 页码: 540-548
作者:  Yue, Ling;  Lan, Zhenggang;  Liu, Ya-Jun
收藏  |  浏览/下载：16/0  |  提交时间：2015/11/02
First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2014, 卷号: 141, 期号: 24
作者:  Li, Zhendong;  Suo, Bingbing;  Liu, Wenjian
收藏  |  浏览/下载：19/0  |  提交时间：2019/04/09
Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics 期刊论文
http://dx.doi.org/10.1063/1.4863563, 2014
Zeng, Qiao; Liu, Jie; Liang, WanZhen; 刘婕; 梁万珍
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22
First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels 期刊论文
journal of chemical physics, 2014
Li, Zhendong; Liu, Wenjian
收藏  |  浏览/下载：3/0  |  提交时间：2015/11/12
First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels 期刊论文
journal of chemical physics, 2014
Li, Zhendong; Suo, Bingbing; Liu, Wenjian
收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11
Analytical derivative techniques for TDDFT excited-state properties: Theory and application 期刊论文
http://dx.doi.org/10.1007/s11426-013-5006-6, 2014
Chen DanPing; Liu Jie; Ma HuiLi; Zeng Qiao; Liang WanZhen; 刘婕; 梁万珍
收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22
Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model 期刊论文
http://dx.doi.org/10.1063/1.4773397, 2013
Liu, Jie; Liang, WanZhen; 刘婕; 梁万珍
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22
Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect 期刊论文
http://dx.doi.org/10.1063/1674-0068/26/06/617-626, 2013
Sun, Chao; Liu, Jie; Liang, Wan-zhen; Zhao, Yi; 刘婕; 梁万珍; 赵仪
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22

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