Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
Author:
Affiliation:
1. Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct700248k
Reference50 articles.
1. Self-Consistent Equations Including Exchange and Correlation Effects
2. Inhomogeneous Electron Gas
3. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
4. Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens
Cited by 1062 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. Impact of core modification with quinacridone derivative on the photovoltaic properties of triphenylamine-based materials: A theoretical study;Journal of Photochemistry and Photobiology A: Chemistry;2025-01
2. A comprehensive analysis of the molecular packing in the crystal of (4-methoxyphenyl)methyl 4-(4-chlorophenyl)-1,3-thiazole-2-carboxylate: Insights of X-ray crystallography and DFT analysis;Journal of Molecular Structure;2025-01
3. Synthesis, computational and UV–Vis absorption studies of novel sulfathiazole azo sulfonamides acting as potent antitubercular agents;Journal of Molecular Structure;2025-01
4. Density functional theory exploration of the stress-induced structural transition and opto-electronic properties of metastable 5-5 phase ZnO;Materials Science in Semiconductor Processing;2025-01
5. Vacancy defect in boron nitride nanotube improves CO2 uptake from the gaseous mixture;Materials Science in Semiconductor Processing;2024-12
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