Automatic Conformational Search of Transition States for Catalytic Reactions Using Genetic Algorithm
Author:
Affiliation:
1. Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543
Funder
Ministry of Education - Singapore
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b09543
Reference67 articles.
1. A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
2. Reliable Transition State Searches Integrated with the Growing String Method
3. Geometry optimization
4. Automated discovery of chemically reasonable elementary reaction steps
5. A climbing image nudged elastic band method for finding saddle points and minimum energy paths
Cited by 11 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. Ideal Site Geometry for Heterogeneous Catalytic Reactions: A DFT Study;Catalysts;2023-12-30
2. Determining best practices for using genetic algorithms in molecular discovery;The Journal of Chemical Physics;2023-09-01
3. Theoretical Perspectives in Organocatalysis;Chemistry – A European Journal;2022-08-16
4. Automated input structure generation for single‐ended reaction path optimizations;Journal of Computational Chemistry;2022-07-22
5. Polymerization-like mechanism for fixation of CO2 with epoxides by multifunctional organocatalysts;Chemical Communications;2022
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