CORC

在结果中检索

CORC

浏览/检索结果: 共14条，第1-10条 帮助

限定条件    
已选(0)清除 条数/页：   排序方式：
Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: Hydrogen bonding effects 期刊论文
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2018, 卷号: 367, 页码: 236-239
作者:  Luo, Jian;  Liu, Yan
收藏  |  浏览/下载：30/0  |  提交时间：2019/06/20
Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: hydrogen bonding effects 期刊论文
Journal of photochemistry and photobiology a-chemistry, 2018, 卷号: 367, 页码: 236-239
作者:  Liu, Yan;  Luo, Jian
收藏  |  浏览/下载：27/0  |  提交时间：2019/05/08
Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion 期刊论文
MATERIALS, 2018, 卷号: 11, 期号: 12
作者:  Pan, Changchang;  Chen, Yuhong;  Zhang, Meiling;  Yuan, Lihua;  Zhang, Cairong
收藏  |  浏览/下载：7/0  |  提交时间：2019/11/15
Theoretical study of hydrogen on LaFeO3 (010) surface adsorption and subsurface diffusion 期刊论文
Materials, 2018, 卷号: 11, 期号: 12
作者:  Pan, Changchang;  Chen, Yuhong;  Zhang, Meiling;  Yuan, Lihua;  Zhang, Cairong
收藏  |  浏览/下载：11/0  |  提交时间：2020/11/14
Ultrafast unidirectional chiral rotation in the Z-E photoisomerization of two azoheteroarene photoswitches 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 40, 页码: 25910-25917
作者:  Pang, Xiaojuan;  Jiang, Chenwei;  Qi, Yongnan;  Yuan, Ling;  Hu, Deping
收藏  |  浏览/下载：59/0  |  提交时间：2018/12/21
Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 卷号: 9, 期号: 11, 页码: 2725-2732
作者:  Hu, Deping;  Xie, Yu;  Li, Xusong;  Li, Lingyue;  Lan, Zhenggang
收藏  |  浏览/下载：37/0  |  提交时间：2018/12/21
Photochemistry of the Simplest Criegee Intermediate, CH2OO: Photoisomerization Channel toward Dioxirane Revealed by CASPT2 Calculations and Trajectory Surface-Hopping Dynamics. 期刊论文
The journal of physical chemistry letters, 2018, 卷号: 9, 页码: 978-981
作者:  Li Yazhen;  Gong Qianqian;  Yue Ling;  Wang Wenliang;  Liu Fengyi
收藏  |  浏览/下载：6/0  |  提交时间：2019/11/19
Incorporating spin-orbit effects into surface hopping dynamics using the diagonal representation: a linear-response time-dependent density functional theory implementation with applications to 2-thiouracil. 期刊论文
Physical Chemistry Chemical Physics, 2018, 卷号: 20, 期号: 22, 页码: 15445-15454
作者:  Duan, Jun-Xin;  Zhou, Yun;  Xie, Zhi-Zhong;  Sun, Tao-Lei*;  Cao, Jun*
收藏  |  浏览/下载：3/0  |  提交时间：2019/12/04
Photochemistry of the Simplest Criegee Intermediate, CH2OO: Photoisomerization Channel toward Dioxirane Revealed by CASPT2 Calculations and Trajectory Surface-Hopping Dynamics 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 卷号: 9, 页码: 978-981
作者:  Li, Yazhen;  Gong, Qianqian;  Yue, Ling;  Wang, Wenliang;  Liu, Fengyi
收藏  |  浏览/下载：4/0  |  提交时间：2019/11/26
Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerization 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 页码: 24123-24139
作者:  Yue, Ling;  Liu, Yajun;  Zhu, Chaoyuan
收藏  |  浏览/下载：6/0  |  提交时间：2019/11/26

©版权所有 ©2017 CSpace - Powered by CSpace