Intrinsic reaction coordinate: Calculation, bifurcation, and automated search
Author:
Affiliation:
1. Department of Chemistry, Faculty of Science; Hokkaido University; Sapporo 060-0810 Japan
2. Fukui Institute for Fundamental Chemistry, Kyoto University; Kyoto 606-8103 Japan
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Reference173 articles.
1. Formulation of the reaction coordinate
2. The path of chemical reactions - the IRC approach
3. Differential geometry of chemically reacting systems
4. The intrinsic reaction coordinate. An ab initio calculation for HNC→HCN and H−+CH4→CH4+H−
5. Location of saddle points and minimum energy paths by a constrained simplex optimization procedure
Cited by 324 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. Aging mechanisms and kinetics of bis(2,2 dinitropropyl) formal facilitated by transition state bifurcation and HONO catalysis;Chemical Engineering Science;2024-12
2. Mechanistic and kinetic studies on pyrolysis, hydrolysis and alcoholysis of polybutylene terephthalate using density functional theory;Journal of Environmental Chemical Engineering;2024-10
3. The structural basis of pyridoxal-5′-phosphate-dependent β-NAD-alkylating enzymes;Nature Catalysis;2024-09-02
4. A new mechanism of HNO3 from the reaction of NO2, ClO and water molecule in the Gas-Phase and at the Air-Water interface;Chemical Physics;2024-09
5. Allenamides as a Powerful Tool to Incorporate Diversity: Thia‐Michael Lipidation of Semisynthetic Peptides and Access to β‐Keto Amides;Angewandte Chemie International Edition;2024-08-22
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