Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Author:
Affiliation:
1. Max-Planck-Institut für Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 Mülheim an der Ruhr Germany
2. Mulliken Center for Theoretical Chemistry Institut für Physikalische und Theoretische Chemie Universität Bonn Beringstraße 4 53115 Bonn Germany
Funder
Max-Planck-Gesellschaft
Publisher
Wiley
Subject
General Chemistry,Catalysis
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.202205735
Reference238 articles.
1. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
2. Holy Grails for Computational Organic Chemistry and Biochemistry
3. Computational Chemistry: The Fate of Current Methods and Future Challenges
4. Computerchemie: das Schicksal aktueller Methoden und zukünftige Herausforderungen
5. Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation
Cited by 321 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. NMR study of the dynamic equilibria among isomeric species in quinoxalin-2-one derivatives;Journal of Molecular Structure;2024-11
2. Efficient density functional theory directed identification of siderophores with increased selectivity towards indium and germanium;Journal of Hazardous Materials;2024-10
3. Photocatalytic oxidative desulfurization of a model fuel using S-doped TiO2/BiVO4 composites: A combination of experimental and theoretical study;Journal of Alloys and Compounds;2024-10
4. Mechanistic and kinetic studies on pyrolysis, hydrolysis and alcoholysis of polybutylene terephthalate using density functional theory;Journal of Environmental Chemical Engineering;2024-10
5. Photo-transformations of 2-aminothiazole-4-carboxylic acid in low-temperature matrices;Journal of Photochemistry and Photobiology A: Chemistry;2024-10
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