Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP+LRD Method-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP+LRD Method

Published:2019-07-19 Issue:32 Volume:123 Page:7034-7041
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Ahn Dae-Hwan¹,Sato Takeshi²,Song Jong-Won¹³^ORCID,Hirao Kimihiko³⁴^ORCID

Affiliation:

1. Department of Chemistry Education, Daegu University, Gyeongsan-si 113-8656, Korea

2. Photon Science Center of the University of Tokyo, Tokyo 113-8656, Japan

3. RIKEN Center for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan

4. Fukui Institute for Fundamental Chemistry, Kyoto University, Takano, Nishihiraki-cho 34-4, Sakyo-ku, Kyoto 606-8103, Japan

Funder

National Research Foundation of Korea

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b04149

Reference26 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals

3. Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn–Sham Density Functional Theory

4. A long-range correction scheme for generalized-gradient-approximation exchange functionals

5. Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter

Cited by 2 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. Assessment of long‐range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts;Journal of Computational Chemistry;2020-12-21

2. Difficulties of Popular Density Functionals to Describe the Conformational Isomerism in Iodoacetic Acid;The Journal of Physical Chemistry A;2020-06-21

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