Why Benchmark-Quality Computations Are Needed To Reproduce 1-Adamantyl Cation NMR Chemical Shifts Accurately
Author:
Affiliation:
1. Institut für Physikalische Chemie, Universität Mainz, Jakob-Welder-Weg 11, D-55099 Mainz, Germany
2. Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp1103356
Reference65 articles.
1. Magnetic properties in terms of localized quantities. 5. Carbocations
2. Strukturen von Carbokationen
3. On the nuclear magnetic shielding in the hydrogen molecule
4. Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility
5. Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities
Cited by 23 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. Low-Scaling, Efficient and Memory Optimized Computation of Nuclear Magnetic Resonance Shieldings within the Random Phase Approximation Using Cholesky-Decomposed Densities and an Attenuated Coulomb Metric;The Journal of Physical Chemistry A;2024-09-06
2. Accurate Prediction of Nuclear Magnetic Resonance Parameters via the XYG3 Type of Doubly Hybrid Density Functionals;Journal of Chemical Theory and Computation;2022-04-25
3. NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals;The Journal of Chemical Physics;2021-08-21
4. The best density functional theory functional for the prediction of 1 H and 13 C chemical shifts of protonated alkylpyrroles;Journal of Computational Chemistry;2021-04-30
5. xOPBE: A Specialized Functional for Accurate Prediction of 13C Chemical Shifts;The Journal of Physical Chemistry A;2020-06-24
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