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CORC

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Two-Dimensional Titania: Structures and Properties Predicted by First Principle Calculation 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 40, 页码: 22911-22919
作者:  Wang, Liang;  Wei, Dongshan;  Kang, Shuai;  Xie, Xiong;  Shi, Yuping
收藏  |  浏览/下载：32/0  |  提交时间：2018/11/12
A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction 期刊论文
CHEMICAL PHYSICS LETTERS, 2018, 卷号: 700, 页码: 122-129
作者:  Li, Wentao;  Yuan, Jiuchuang;  Yuan, Meiling
收藏  |  浏览/下载：15/0  |  提交时间：2019/06/20
Raman spectroscopy and ab initio quantum chemical calculations of ion association behavior in calcium nitrate solution 期刊论文
JOURNAL OF RAMAN SPECTROSCOPY, 2018, 卷号: 49, 期号: 5, 页码: 852-861
作者:  Zhu, Fayan;  Zhou, Hongxia;  Wang, Xiufang;  Zhou, Yongquan;  Liu, Hongyan
收藏  |  浏览/下载：23/0  |  提交时间：2018/11/20
A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 146, 期号: 22
作者:  Yang, Minghui;  Yu, Hua-Gen;  Song, Hongwei
收藏  |  浏览/下载：18/0  |  提交时间：2017/12/06
HCl dissociating on a rigid Au(111) surface: A six-dimensional quantum mechanical study on a new potential energy surface based on the RPBE functional 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 146, 期号: 16
作者:  Fu, Bina;  Liu, Tianhui;  Zhang, Dong H.
收藏  |  浏览/下载：13/0  |  提交时间：2017/10/29
Localization of open-shell molecular orbitals via least change from fragments to molecule 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 146, 页码: 12
作者:  Li, Hongyang;  Liu, Wenjian;  Suo, Bingbing
收藏  |  浏览/下载：13/0  |  提交时间：2018/05/31
Effect of Methylation on the Photodynamical Behavior of Arylazoimidazoles: New Insight from Theoretical ab Initio Potential Energy Calculations and Molecular Dynamics Simulations 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 卷号: 121, 期号: 1, 页码: 141-150
作者:  Zhao, Li;  Zhou, Panwang;  Liu, Jianyong
收藏  |  浏览/下载：13/0  |  提交时间：2017/10/29
Characterization of the binding of six actinyls AnO(2)(2+/+) (An = U/Np/Pu) with three expanded porphyrins by density functional theory 期刊论文
NEW JOURNAL OF CHEMISTRY, 2017, 卷号: 41, 期号: 1, 页码: 63-74
作者:  Ding, WJ;  Wang DQ(王东琪);  Wang, DQ;  Yang, MX
收藏  |  浏览/下载：25/0  |  提交时间：2019/08/27
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
Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016, 卷号: 144, 期号: 16
作者:  Song, Hongwei;  Lu, Yunpeng;  Li, Jun;  Yang, Minghui;  Guo, Hua
收藏  |  浏览/下载：20/0  |  提交时间：2016/07/12

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