Algorithmic tools in the study of semiempirical potential surfaces
Author:
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Reference122 articles.
1. Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method
2. Ground states of molecules. 38. The MNDO method. Approximations and parameters
3. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
4. An efficient procedure for calculating the molecular gradient, using SCF-CI semiempirical wavefunctions with a limited number of configurations
Cited by 85 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. Integrating Chemical Information into Reinforcement Learning for Enhanced Molecular Geometry Optimization;Journal of Chemical Theory and Computation;2023-11-27
2. Learning to Optimize Molecular Geometries Using Reinforcement Learning;Journal of Chemical Theory and Computation;2021-01-20
3. Mannich bases of hydroxycoumarins: synthesis, DFT/QTAIM computational study and assessment of biological activity;RSC Advances;2021
4. Ab initio modeling and design of vanadia-based electrode materials for post-lithium batteries;Journal of Physics D: Applied Physics;2019-12-16
5. New paths of cyanogenesis from enzymatic-promoted cleavage of β-cyanoglucosides are suggested by a mixed DFT/QTAIM approach;Journal of Molecular Modeling;2019-09
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