Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations

Published:2017-06-12 Issue:38 Volume:23 Page:9122-9129
ISSN:0947-6539
Container-title:Chemistry - A European Journal
language:en
Short-container-title:Chem. Eur. J.

Author:

Varandas António J. C.¹,Martínez González Marco¹²,Montero-Cabrera Luis A.²,Garcia de la Vega José M.¹³

Affiliation:

1. Departamento de Química, and Centro de Química; Universidade de Coimbra; 3004-535 Coimbra Portugal

2. Universidad de La Habana; Facultad de Química; calle San Lázaro sn. 10400 La Habana Cuba

3. Departamento de Química Física Aplicada; Facultad de Ciencias; Universidad Autónoma de Madrid; 28049 Madrid Spain

Funder

Fundação para a Ciência e a Tecnologia, Portugal

Ministerio de Educación, Cultura y Deporte of Spain

European Cooperation in Science and Technology

Publisher

Wiley

Subject

General Chemistry,Catalysis,Organic Chemistry

Reference78 articles.

1. Inhomogeneous Electron Gas

2. Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem

3. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

4. Self-Consistent Equations Including Exchange and Correlation Effects

5. Nobel Lecture: Electronic structure of matter—wave functions and density functionals

Cited by 16 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. Boron and nitrogen cluster families analogous to carbon family: how quasi-molecule theory predicts their planarity or otherwise;Molecular Physics;2024-04-25

2. Density Functional Calculations;Computational Chemistry;2024

3. Machine learning estimation of reaction energy barriers;Computational and Theoretical Chemistry;2023-11

4. Machine Learning Estimation of Reaction Energy Barriers;2023

5. From six to eight Π-electron bare rings of group-XIV elements and beyond: can planarity be deciphered from the “quasi-molecules” they embed?;Physical Chemistry Chemical Physics;2022

同舟云学术

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