Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment
Author:
Affiliation:
1. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California94720, United States
Funder
National Science Foundation
CALSOLV
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00901
Reference54 articles.
1. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
2. Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers
3. Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns
4. Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions
5. Symmetry-adapted perturbation theory of intermolecular forces
Cited by 7 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. Solvent Effect on Dative and Ionic Bond Strengths: A Unified Theory from Potential Analysis and Valence‐Bond Computations;Chemistry – A European Journal;2024-09-06
2. Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis;The Journal of Physical Chemistry A;2024-06-20
3. Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions;Journal of Chemical Theory and Computation;2023-11-21
4. Multistate Energy Decomposition Analysis of Molecular Excited States;JACS Au;2023-06-24
5. A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals;The Journal of Physical Chemistry Letters;2023-06-07
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