Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems
Author:
Affiliation:
1. University of Zurich, Department of Chemistry, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland
Funder
Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung
Universit?t Z?rich
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00372
Reference137 articles.
1. Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method
2. Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water
3. Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning
4. The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimer
5. Mechanism of ultrafast non-reactive deactivation of the retinal chromophore in non-polar solvents
Cited by 26 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes;Journal of Chemical Theory and Computation;2024-08-30
2. Accurate computation of quantum excited states with neural networks;Science;2024-08-23
3. Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory;The Journal of Chemical Physics;2024-06-04
4. Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States;Journal of Chemical Theory and Computation;2024-05-02
5. The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols;Journal of Chemical Theory and Computation;2024-04-12
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3