A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Author:
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2011/CP/C0CP02984J
Reference154 articles.
1. Inhomogeneous Electron Gas
2. Self-Consistent Equations Including Exchange and Correlation Effects
3. A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
4. Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the SN2 Reaction F- + CH3F → FCH3 + F-: A Qualitative Rule To Predict Success or Failure of GGAs
5. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
Cited by 1683 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. Synergistic N-heterocyclic carbene and C2N integration for efficient and selective metal-free photocatalytic CO reduction to C2H5OH;Applied Surface Science;2024-12
2. Effect of terminal substituents on intramolecular charge transfer in one- and two-photon absorption of zinc phthalocyanine derivatives;Journal of Photochemistry and Photobiology A: Chemistry;2024-12
3. Insights into Na ion adsorption and diffusion in biphenylene as an anode material for sodium-ion batteries: A first-principles study;Materials Today Communications;2024-12
4. Self-assembled belt[12]pyridine nanotube for the adsorption and removal of anti-TB drugs from wastewater;Diamond and Related Materials;2024-11
5. Implementing reactivity in molecular dynamics simulations with harmonic force fields;Nature Communications;2024-09-11
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