Atoms in Molecules from Alchemical Perturbation Density Functional Theory
Author:
Affiliation:
1. Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland
Funder
Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.9b07799
Reference77 articles.
1. Approaches for Optimizing the First Electronic Hyperpolarizability of Conjugated Organic Molecules
2. Chemical space
3. Virtual Exploration of the Small-Molecule Chemical Universe below 160 Daltons
4. Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds
5. First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties
Cited by 19 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. Extending the definition of atomic basis sets to atoms with fractional nuclear charge;The Journal of Chemical Physics;2024-03-25
2. Transferability of atomic energies from alchemical decomposition;The Journal of Chemical Physics;2024-02-06
3. Quantum Alchemy Based Bonding Trends and Their Link to Hammett’s Equation and Pauling’s Electronegativity Model;Journal of the American Chemical Society;2023-03-02
4. Combination of theoretical calculation and experiment to study the excited state proton transfer behavior of trifluoroacetamidoanthraquinone with different substitution positions;Journal of Molecular Structure;2022-03
5. Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states;The Journal of Chemical Physics;2022-02-14
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