Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the CC3 and CCSDT Levels
Author:
Affiliation:
1. Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø, Denmark
2. Institut für Physikalische Chemie, Universität Mainz, 55099 Mainz, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01003
Reference88 articles.
1. The nuclear spin—spin coupling in N2 and CO
2. Multiconfigurational self‐consistent field calculations of nuclear magnetic resonance indirect spin–spin coupling constants
3. Second-order polarization propagator calculations of indirect nuclear spin-spin coupling tensors in the water molecule
4. Higher RPA and second-order polarization propagator calculations of coupling constants in acetylene
5. Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)
Cited by 41 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. On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds;The Journal of Chemical Physics;2024-02-08
2. Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin–Spin Coupling Constants;Journal of Chemical Theory and Computation;2024-02-01
3. Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method;The Journal of Chemical Physics;2023-03-28
4. Computational 1 H and 13 C NMR in structural and stereochemical studies;Magnetic Resonance in Chemistry;2022-05-31
5. Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances;Magnetochemistry;2022-05-05
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