Elucidating Solvent Contributions to Solution Reactions with Ab Initio QM/MM Methods
Author:
Affiliation:
1. Department of Chemistry, University of Hong Kong, Hong Kong, and Department of Chemistry, Duke University, Durham, North Carolina 27708
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp905886q
Reference51 articles.
1. Enzymes work by solvation substitution rather than by desolvation.
2. Simulation of free energy relationships and dynamics of SN2 reactions in aqueous solution
3. Theoretical examination of the SN2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution
4. Chemical Reaction Dynamics in Solution
5. Molecular dynamics of a modelSN2 reaction in water
Cited by 15 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. A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes;Molecules;2018-10-19
2. On the convergence of multi-scale free energy simulations;Molecular Simulation;2018-05-30
3. Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks;Journal of Chemical Theory and Computation;2018-02-13
4. Liquid-Phase Modeling in Heterogeneous Catalysis;ACS Catalysis;2018-02-07
5. Efficient free energy calculations by combining two complementary tempering sampling methods;The Journal of Chemical Physics;2017-01-14
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