Using electronegativity and hardness to test density functionals
Author:
Affiliation:
1. Technical University of Denmark, DTU Chemistry, Building 206, 2800 Kgs. Lyngby, Denmark
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/5.0006189
Reference121 articles.
1. Density Functional Theory of Electronic Structure
2. Perspective: Fifty years of density-functional theory in chemical physics
3. R. G. Parr, in Horizons Quantum Chemistry (Springer, 1980), pp. 5–15.
4. Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry
5. Fully numerical Hartree‐Fock and density functional calculations. II. Diatomic molecules
Cited by 5 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. [3 + 2] Cycloaddition of nitrile oxides to dichloropropenes and 1,3‐dichlorobut‐2‐ene: A regioselectivity issue;Journal of Heterocyclic Chemistry;2024-01-24
2. An approach to chemical hardness through shannon’s entropy;Journal of Mathematical Chemistry;2023-06-11
3. Theoretical insights on the relationship between detection limit and complex stability of oxine ligand;Turkish Computational and Theoretical Chemistry;2023-05-26
4. From Electronegativity towards Reactivity—Searching for a Measure of Atomic Reactivity;Molecules;2021-06-16
5. On the Use of Normalized Metrics for Density Sensitivity Analysis in DFT;The Journal of Physical Chemistry A;2021-05-21
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