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CORC

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Structures of solvated tetramethylammonium aluminate species and its transformation mechanism by DFT and Raman spectra 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2020, 卷号: 1199, 页码: 7
作者:  Guo, Jianwei;  Wang, Zhi;  Cao, Jianwei;  Gong, Xuzhong
收藏  |  浏览/下载：4/0  |  提交时间：2020/03/24
Incorporating Born solvation energy into the three-dimensional Poisson-Nernst-Planck model to study ion selectivity in KcsA K+ channels 期刊论文
PHYSICAL REVIEW E, 2017, 卷号: 96, 期号: 6, 页码: 10
作者:  Liu, Xuejiao;  Lu, Benzhuo
收藏  |  浏览/下载：44/0  |  提交时间：2018/07/30
Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure-Property Relationship Studies 期刊论文
international journal of molecular sciences, 2015
Luo, Jin; Hu, Jiwei; Wei, Xionghui; Li, Lingyun; Huang, Xianfei
收藏  |  浏览/下载：2/0  |  提交时间：2015/11/13
Observations of probe dependence of the solvation dynamics in ionic liquids 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 卷号: 17, 期号: 19, 页码: 12949-12956
作者:  Zhang, Xin-Xing;  Breffke, Jens;  Ernsting, Nikolaus P.;  Maroncelli, Mark
收藏  |  浏览/下载：14/0  |  提交时间：2015/10/29
Mechanisms of the PtCl2-Catalyzed Intramolecular Cyclization of o-Isopropyl-Substituted Aryl Alkynes for the Synthesis of Indenes and Comparison of Three sp(3) C-H Bond Activation Modes 期刊论文
JOURNAL OF ORGANIC CHEMISTRY, 2014, 卷号: 79, 期号: 12, 页码: 5684-5696
作者:  Wang, Yi;  Liao, Wei;  Huang, Genping;  Xia, Yuanzhi;  Yu, Zhi-Xiang
收藏  |  浏览/下载：20/0  |  提交时间：2019/06/20
Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme 期刊论文
http://dx.doi.org/10.1021/jp500405s, 2014
Su, Peifeng; Jiang, Zhen; Chen, Zuochang; Wu, Wei; 苏培峰; 吴玮
收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22
Mechanisms of the PtCl2-Catalyzed Intramolecular Cyclization of o-Isopropyl-Substituted Aryl Alkynes for the Synthesis of Indenes and Comparison of Three sp(3) C-H Bond Activation Modes 期刊论文
journal of organic chemistry, 2014
Wang, Yi; Liao, Wei; Huang, Genping; Xia, Yuanzhi; Yu, Zhi-Xiang
收藏  |  浏览/下载：8/0  |  提交时间：2015/11/11
Binding Free Energy Estimation for Protein-Ligand Complex Based on MM-PBSA with Various Partial Charge Models 期刊论文
current pharmaceutical design, 2013, 卷号: 19, 期号: 12, 页码: 2293-2307
作者:  Fu, Ting;  Jin, Zhong;  Xiu, Zhilong;  Li, Guohui
收藏  |  浏览/下载：13/0  |  提交时间：2015/11/09
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
Free energy decomposition analysis of bonding and nonbonding interactions in solution 期刊论文
2012
Su, Peifeng; 苏培峰; Liu, Hui; Wu, Wei; 吴伟
收藏  |  浏览/下载：2/0  |  提交时间：2013/03/08

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