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CORC

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Localization of open-shell molecular orbitals via least change from fragments to molecule 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017
Li, Hongyang; Liu, Wenjian; Suo, Bingbing
收藏  |  浏览/下载：6/0  |  提交时间：2017/12/03
A quantum chemical definition of electron-nucleus correlation 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2017
Cassam-Chenai, Patrick; Suo, Bingbing; Liu, Wenjian
收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03
Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017
Cao, Zhanli; Li, Zhendong; Wang, Fan; Liu, Wenjian
收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03
Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong; Liu, Wenjian
收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03
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
Correlation effects on the fine-structure splitting within the 3d(9) ground configuration in highly-charged Co-like ions 期刊论文
CHINESE PHYSICS B, 2016
Guo, Xue-Ling; Huang, Min; Yan, Jun; Li, Shuang; Wang, Kai; Si, Ran; Chen, Chong-Yang
收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03
Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method 期刊论文
PHYSICAL REVIEW A, 2015
Cassam-Chenai, Patrick; Suo, Bingbing; Liu, Wenjian
收藏  |  浏览/下载：3/0  |  提交时间：2017/12/03
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
New Experimental NMR Shielding Scales Mapped Relativistically from NSR: Theory and Application 期刊论文
journal of chemical theory and computation, 2014
Xiao, Yunlong; Zhang, Yong; Liu, Wenjian
收藏  |  浏览/下载：2/0  |  提交时间：2015/11/11
Photoexcitation of Light-Harvesting C-P-C-60 Triads: A FLMO-TD-DFT Study 期刊论文
journal of chemical theory and computation, 2014
Liu, Junzi; Zhang, Yong; Liu, Wenjian
收藏  |  浏览/下载：2/0  |  提交时间：2015/11/11

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