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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
Energy storage properties of a two-dimensional TiB4 monolayer 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 卷号: 21, 期号: 24, 页码: 13151-13156
作者:  Liu, Zhiyang;  Wu, Erdong;  Li, Jiangxu;  Liu, Shi
收藏  |  浏览/下载：12/0  |  提交时间：2021/02/02
In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 卷号: 15, 期号: 3, 页码: 1761-1776
作者:  Cremer, Dieter;  Tian, Chuan;  Qiu, Yue;  Verma, Niraj;  Sethio, Daniel
收藏  |  浏览/下载：46/0  |  提交时间：2019/11/10
The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation 期刊论文
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 2018, 卷号: 13, 期号: 3, 页码: 2430-2440
作者:  Haitao, WT;  Sun, XF;  Han, EH;  Haitao, WT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
收藏  |  浏览/下载：20/0  |  提交时间：2018/06/05
Nonconventional Hydrogen Bonds between Silver Anion and Nucleobases: Size-Selected Anion Photoelectron Spectroscopy and Density Functional Calculations 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 卷号: 121, 期号: 46, 页码: 8973-8981
作者:  Wang, Peng;  Xu, Hong-Guang;  Cao, Guo-Jin;  Zhang, Wen-Jing;  Xu, Xi-Ling
收藏  |  浏览/下载：11/0  |  提交时间：2019/06/20
Efficient reconstruction of cas-ci-type wave functions for a dmrg state using quantum information theory and a genetic algorithm 期刊论文
Journal of chemical theory and computation, 2017, 卷号: 13, 期号: 10, 页码: 4699-4710
作者:  Luo, Zhen;  Ma, Yingjin;  Liu, Chungen;  Ma, Haibo
收藏  |  浏览/下载：25/0  |  提交时间：2019/05/09
Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study 期刊论文
JOURNAL OF MOLECULAR MODELING, 2017, 卷号: 23, 期号: 3
作者:  Yu, Guangren;  Liu, Xiaomin;  Zhang, Xiaochun;  Chen, Xiaochun;  Liu, Zhiping
收藏  |  浏览/下载：17/0  |  提交时间：2017/05/02
GW100: A Plane Wave Perspective for Small Molecules 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 2, 页码: 635-648
Maggio, Emanuele; Liu, Peitao; van Setten, Michiel J.; Kresse, Georg
收藏  |  浏览/下载：20/0  |  提交时间：2017/08/17
Structures and electronic properties of B3Sin- (n=4-10) clusters: A combined ab initio and experimental study 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 146, 期号: 4
作者:  King, R. Bruce;  Xu, Hong-Guang;  Wu, Xue;  Lu, Sheng-Jie;  Liang, Xiaoqing
收藏  |  浏览/下载：16/0  |  提交时间：2019/06/20

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