The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
Author:
Affiliation:
1. Department of Organic Chemistry
2. Weizmann Institute of Science
3. 76100 Rehovot
4. Israel
5. Department of Chemistry
6. Ben-Gurion University of the Negev
7. 84105 Beer-Sheva
Abstract
The S66x8 dataset for noncovalent interactions of biochemical relevance has been re-examined by means of CCSD(F12*)(T), DFT, and SAPT methods.
Funder
Minerva Foundation
Israel Science Foundation
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP00688D
Reference110 articles.
1. On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines
2. Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field
3. Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
4. Accuracy issues involved in modeling in vivo protein structures using PM 7
Cited by 173 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. Gas-Phase Phenyl Radical + O2 Reacts via a Submerged Transition State;The Journal of Physical Chemistry A;2024-01-04
2. SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional;The Journal of Chemical Physics;2023-12-15
3. Range-Separated Local Hybrid Functionals with Small Fractional-Charge and Fractional-Spin Errors: Escaping the Zero-Sum Game of DFT Functionals;Journal of Chemical Theory and Computation;2023-11-16
4. Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends;Journal of Chemical Theory and Computation;2023-11-13
5. libMBD: A general-purpose package for scalable quantum many-body dispersion calculations;The Journal of Chemical Physics;2023-11-07
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