CORC

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CORC

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Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 卷号: 18, 期号: 8, 页码: 4879-4890
作者:  Zhang, Yuwei;  Wang, Yunchu;  Xia, Fei;  Cao, Zexing;  Xu, Xin
收藏  |  浏览/下载：21/0  |  提交时间：2023/02/07
Mn-O-O Electron Spin Flip Mechanism Triggered by the Visible-Light Irradiation for the Generation of an Active Mn(V)-Oxo Complex from O-2: Insight from Density Functional Calculations 期刊论文
2018, 卷号: 122, 期号: 36, 页码: 20781-20786
作者:  Zhu, Chun;  Liang, Jin-Xia;  Cao, Zexing
收藏  |  浏览/下载：7/0  |  提交时间：2019/12/31
Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 页码: 12094-12106
作者:  Gan, Yanzhen;  Yue, Ling;  Guo, Xugeng;  Zhu, Chaoyuan;  Cao, Zexing
收藏  |  浏览/下载：5/0  |  提交时间：2019/11/26
Reversible regulating of crystal structures based on isomerization of phenylhydrazones 期刊论文
CHEMICAL COMMUNICATIONS, 2017, 卷号: 53, 期号: 94, 页码: 12630-12633
作者:  Ma, Lulu;  Yuan, Zexing;  Huang, Zhenguo;  Jin, Jingyi;  Cao, Duxia
收藏  |  浏览/下载：3/0  |  提交时间：2019/12/11
Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 期号: 19, 页码: 12094-12106
作者:  Gan, Yanzhen[1];  Yue, Ling[2];  Guo, Xugeng[3];  Zhu, Chaoyuan[4];  Cao, Zexing[5]
收藏  |  浏览/下载：6/0  |  提交时间：2019/12/23
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study 期刊论文
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2016, 卷号: 15, 期号: 8
作者:  Zhang, Xin[1];  Zhao, Yuan[2];  Duan, Xinli[3];  Zhang, Hui N.[4];  Cao, Zexing[5]
收藏  |  浏览/下载：12/0  |  提交时间：2019/12/23
Combined QM(DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD) 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 卷号: 37, 期号: 13, 页码: 1163-1174
作者:  Zhang, Xin[1];  Zhao, Yuan[2];  Yan, Honggao[3];  Cao, Zexing[4];  Mo, Yirong[5]
收藏  |  浏览/下载：3/0  |  提交时间：2019/12/23
A Comprehensive Understanding of Enzymatic Catalysis by Hydroxynitrile Lyases with S Stereoselectivity from the alpha/beta-Hydrolase Superfamily: Revised Role of the Active-Site Lysine and Kinetic Behavior of Substrate Delivery and Sequential Pro 期刊论文
ACS CATALYSIS, 2016, 卷号: 6, 期号: 4, 页码: 2145-2157
作者:  Zhao, Yuan[1];  Chen, Nanhao[2];  Wang, Chaojie[3];  Cao, Zexing[4]
收藏  |  浏览/下载：6/0  |  提交时间：2019/12/23
Mechanisms and Reactivity Differences for Cycloaddition of Anhydride to Alkyne Catalyzed by Palladium and Nickel Catalysts: Insight from Density Functional Calculations 期刊论文
2014, 卷号: 79, 期号: 24, 页码: 11911
作者:  Xie, Hujun[1];  Sun, Qiang[1];  Ren, Genui[1];  Cao, Zexing[2,3]
收藏  |  浏览/下载：7/0  |  提交时间：2019/12/26
Mechanism of Carbon Monoxide Induced N-N Bond Cleavage of Nitrous Oxide Mediated by Molybdenum Complexes: A DFT Study 期刊论文
2014, 卷号: 33, 期号: 7, 页码: 1553
作者:  Xie, Hujun[1];  Yang, Liu[1];  Ye, Xinchen[1];  Cao, Zexing[2,3]
收藏  |  浏览/下载：4/0  |  提交时间：2019/12/26

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