Ab Initio Direct Molecular Dynamics Simulations and QM/MM Computations in Search of Organic Reaction Mechanisms
Author:
Publisher
The Chemical Society of Japan
Subject
General Chemistry
Reference76 articles.
1. Unified Approach for Molecular Dynamics and Density-Functional Theory
2. Proton transfer in ammonia cluster cations: molecular dynamics in a self consistent field
3. Spin eigenstate-dependent Hartree—Fock molecular dynamics
4. Ab initio SCF molecular dynamics: Exploring the potential energy surface of small silicon clusters
5. Dynamics of the reaction CH2OH+ .fwdarw. CHO+ + H2. Translational energy release from ab initio trajectory calculations
Cited by 8 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. SN1 reaction mechanisms of tert-butyl chloride in aqueous solution: What can be learned from reaction path search calculations and trajectory calculations for small hydrated clusters?;Computational and Theoretical Chemistry;2021-07
2. Dynamic Path Bifurcation in the Beckmann Reaction: Support from Kinetic Analyses;The Journal of Organic Chemistry;2011-05-12
3. Dynamic path bifurcation for the Beckmann reaction: observation and implication;Faraday Discuss.;2010
4. Addition of Organolithium Reagents to Double Bonds;PATAI'S Chemistry of Functional Groups;2009-12-15
5. Control Elements in Dynamically Determined Selectivity on a Bifurcating Surface;Journal of the American Chemical Society;2008-10-11
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