Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept
Author:
Affiliation:
1. Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States
Funder
Division of Chemistry
Office of International Science and Engineering
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5b06893
Reference158 articles.
1. A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons
2. The Conservation of Orbital Symmetry
3. Molecule intrinsic minimal basis sets. I. Exact resolution ofab initiooptimized molecular orbitals in terms of deformed atomic minimal-basis orbitals
4. Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10
5. A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions
Cited by 59 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. Experimental and DFT analysis of the concentration dependency of corrosion inhibition by a pyridine Schiff base for mild steel in HCl solution;Colloids and Surfaces A: Physicochemical and Engineering Aspects;2024-11
2. A unique approach to address avoided crossings in the charge stabilization curve for LUMO identification;The Journal of Chemical Physics;2024-09-04
3. An Innovative Approach for Precise Identification of the Lowest Unoccupied Molecular Orbital Using the Parametric Equation of Motion;Journal of Chemical Theory and Computation;2024-07-10
4. Analysis of bonding motifs in unusual molecules I: planar hexacoordinated carbon atoms;Physical Chemistry Chemical Physics;2024
5. Density Functional Calculations;Computational Chemistry;2024
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