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CORC

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Effect of H2O Molecules on the CO2 Replacement in CH4 Hydrate Behavior by Molecular Simulation 期刊论文
ENERGY & FUELS, 2021, 卷号: 35, 期号: 9, 页码: 8126-8140
作者:  Yan, Ke-Feng;  Chen, Hao;  Chen, Zhao-Yang;  Li, Xiao-Sen;  Xu, Chun-Gang
收藏  |  浏览/下载：15/0  |  提交时间：2021/10/27
Boosting the hole transport of conductive polymers by regulating the ion ratio in ionic liquid additives 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 17, 页码: 9796-9807
作者:  Ding, Wei-Lu;  Sun, Zhu-Zhu;  Peng, Xing-Liang;  Wang, Chen-Lu;  Zhang, Ya-Qin
收藏  |  浏览/下载：5/0  |  提交时间：2020/06/15
Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 页码: 8
作者:  Peng, Cheng;  Wang, Jinan;  Xu, Zhijian;  Cai, Tingting;  Zhu, Weiliang
收藏  |  浏览/下载：24/0  |  提交时间：2020/07/01
Water-oxidizing complex in Photosystem II: Its structure and relation to Manganese-oxide based catalysts 期刊论文
COORDINATION CHEMISTRY REVIEWS, 2020, 卷号: 409
作者:  Najafpour, Mohammad Mandi;  Zaharieva, Ivelina;  Zand, Zahra;  Hosseini, Seyedeh Maedeh;  Kouzmanova, Margarita
收藏  |  浏览/下载：8/0  |  提交时间：2022/03/01
Achieving Small Exciton Binding Energies in Small Molecule Acceptors for Organic Solar Cells: Effect of Molecular Packing 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2019, 卷号: 10, 期号: 17, 页码: 4888-4894
作者:  Zhu, Lingyun;  Tu, Zeyi;  Yi, Yuanping;  Wei, Zhixiang
收藏  |  浏览/下载：61/0  |  提交时间：2019/09/30
The influence of pore structure on reaction mechanism of propylene dimerization in zeolite: A theoretical viewpoint 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, 卷号: 119, 期号: 16, 页码: 11
作者:  Li, Xin;  Shen, Wanling
收藏  |  浏览/下载：52/0  |  提交时间：2019/10/14
Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 卷号: 123, 期号: 18, 页码: 3969-3976
作者:  Lu, Xiaoxiao;  Wang, Xingan;  Fu, Bina;  Zhang, Donghui
收藏  |  浏览/下载：37/0  |  提交时间：2019/06/25
Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge 期刊论文
FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 4, 页码: 303-321
作者:  Peng, Cheng;  Wang, Jinan;  Yu, Yuqi;  Wang, Guimin;  Chen, Zhaoqiang
收藏  |  浏览/下载：3/0  |  提交时间：2020/07/01
Effect of F, Cl, Br and I substitution on the BphB enzyme for the degradation of halogenated biphenyls, revealed by quantum and molecular mechanics 期刊论文
ENVIRONMENTAL CHEMISTRY LETTERS, 2019, 卷号: 17, 期号: 2, 页码: 1167-1173
作者:  Zhang, Ruiming;  Zhuang, Tao;  Zhang, Qingzhu;  Wang, Wenxing
收藏  |  浏览/下载：6/0  |  提交时间：2019/12/11
Biodegradation mechanism of polyesters by hydrolase from Rhodopseudomonas palustris: An in silico approach 期刊论文
CHEMOSPHERE, 2019, 卷号: 231, 页码: 126-133
作者:  Wang, Xiaodan;  Chen, Jinfeng;  Tang, Xiaowen;  Wang, Junjie;  Zhu, Ledong
收藏  |  浏览/下载：5/0  |  提交时间：2019/12/11

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