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CORC

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Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method 期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2023, 卷号: 7, 期号: 1, 页码: 142-155
作者:  He, Yuyang;  Gao, Caihong;  Wei, Wei;  Liu, Yun
收藏  |  浏览/下载：0/0  |  提交时间：2024/01/08
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method 期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
作者:  He YY(何雨旸);  Gao,Caihong;  Wei,Wei;  Liu,Yun
收藏  |  浏览/下载：13/0  |  提交时间：2023/02/03
Protic vs aprotic ionic liquid for CO2 fixation: A simulation study 期刊论文
GREEN ENERGY & ENVIRONMENT, 2020, 卷号: 5, 期号: 2, 页码: 183-194
作者:  Sun, Wenzhong;  Wang, Meichen;  Zhang, Yaqin;  Ding, Weilu;  Huo, Feng
收藏  |  浏览/下载：36/0  |  提交时间：2020/09/22
In silico screening of a novel scaffold for fructose-1,6-bisphosatase (FBPase) inhibitors 期刊论文
Journal of Molecular Graphics and Modelling, 2019, 卷号: 86, 页码: 142-148
作者:  Huang, Yunyuan;  Chi, Bo;  Xu, Yanhong;  Song, Rongrong;  Wei, Lin
收藏  |  浏览/下载：32/0  |  提交时间：2019/12/23
Theoretical Investigations of the Chiral Transition of alpha-Amino Acid Confined in Various Sized Armchair Boron Nitride Nanotubes 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 卷号: 121, 期号: 8, 页码: 1834-1841
作者:  Wang, Zuocheng;  Liu, Yan Fang;  Yan, Honyan;  Tong, Hua;  Mei, Zemin
收藏  |  浏览/下载：39/0  |  提交时间：2017/06/21
苯和甲醇在H-ZSM-5催化剂上甲基化的反应机理 期刊论文
物理化学学报, 2017, 卷号: 33, 页码: 769-779
作者:  李玲玲;  陈韧;  戴戬;  孙野;  张作良
收藏  |  浏览/下载：4/0  |  提交时间：2019/12/02
Solvent effect on the fixation of CO2 catalyzed by quaternary ammonium-based ionic liquids bearing different numbers of hydroxyl groups: A combined molecular dynamics simulation and ONIOM study 期刊论文
MOLECULAR CATALYSIS, 2017, 卷号: 441, 页码: 134-139
作者:  Yang, Huiqing[1];  Guo, Jiayi[2];  Wen, Yaping[3];  Ren, Tiegang[4];  Wang, Li[5]
收藏  |  浏览/下载：3/0  |  提交时间：2019/12/23
Multiscale Simulations on Spectral Tuning and the Photoisomerization Mechanism in Fluorescent RNA Spinach 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 卷号: 12, 期号: 11, 页码: 5453-5464
作者:  Chung, Lung Wa;  Li, Xin;  Li, Guohui
收藏  |  浏览/下载：18/0  |  提交时间：2019/06/20
Elucidation of Adsorbate Structures and Interactions on BrOnsted Acid Sites in H-ZSM-5 by Synchrotron X-ray Powder Diffraction 期刊论文
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2016
Lo, Benedict T. W.; Ye, Lin; Qu, Jin; Sun, Junliang; Zheng, Junlin; Kong, Dejing; Murray, Claire A.; Tang, Chiu C.; Tsang, Shik Chi Edman
收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03
DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures 期刊论文
Journal of Computational Chemistry, 2016, 卷号: 37, 期号: 3, 页码: 336-344
作者:  Rao, Li*;  Chi, Bo;  Ren, Yanliang;  Li, Yongjian;  Xu, Xin
收藏  |  浏览/下载：9/0  |  提交时间：2019/12/23

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