Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin–orbit and Picture-Change Effects
Author:
Affiliation:
1. Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States
2. ETH Zürich, Laboratorium für Physikalische Chemie, Wolfgang-Pauli-Strasse 10, CH-8093 Zürich, Switzerland
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct300623j
Reference93 articles.
1. Introduction to Relativistic Quantum Chemistry
2. Relativistic Quantum Chemistry
3. Ideas of relativistic quantum chemistry
4. Relativistic Hamiltonians for Chemistry: A Primer
5. Perspective: Relativistic effects
Cited by 63 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. Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals;Physical Review B;2024-07-23
2. Electric Field Gradient in Chiral and Tetrahedral Molecules within High-Order LRESC Formalism;The Journal of Physical Chemistry A;2024-05-10
3. Extensive reference set and refined computational protocol for calculations of 57Fe Mössbauer parameters;Physical Chemistry Chemical Physics;2024
4. Electric field gradients at rubidium sites in rubidium uranyl nitrate and quadrupole moments of 85Rb and 87Rb;Chemical Physics;2024-01
5. Calculation of electric field gradients with the exact two-component (X2C) quasi-relativistic method and its local approximations;Physical Chemistry Chemical Physics;2024
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