Time-dependent non-equilibrium dielectric response in QM/continuum approaches
Author:
Affiliation:
1. Department of Chemistry, University of Washington, Seattle, Washington 98195, USA
2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy
Funder
National Science Foundation (NSF)
U.S. Department of Energy (DOE)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/am-pdf/10.1063/1.4906083
Reference47 articles.
1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
2. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
3. Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry
4. AB INITIO QUANTUM CHEMICAL AND MIXED QUANTUM MECHANICS/MOLECULAR MECHANICS (QM/MM) METHODS FOR STUDYING ENZYMATIC CATALYSIS
5. QM/MM: what have we learned, where are we, and where do we go from here?
Cited by 33 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. Polarizable Continuum Models and Green’s Function GW Formalism: On the Dynamics of the Solvent Electrons;Journal of Chemical Theory and Computation;2024-09-03
2. Time-dependent Kohn−Sham electron dynamics coupled with nonequilibrium plasmonic response via atomistic electromagnetic model;The Journal of Chemical Physics;2024-06-03
3. Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics;Journal of Chemical Theory and Computation;2023-06-17
4. State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects;The Journal of Chemical Physics;2023-01-03
5. State-averaged CASSCF with polarizable continuum model for studying photoreactions in solvents: Energies, analytical nuclear gradients, and non-adiabatic couplings;The Journal of Chemical Physics;2022-03-14
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