Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals
Author:
Affiliation:
1. Department of Chemistry, University of Washington, Seattle, Washington 98195, United States
Funder
Division of Chemistry
Division of Advanced Cyberinfrastructure
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00632
Reference72 articles.
1. Ab initio determinations of magnetic circular dichroism
2. Complex polarization propagator calculations of magnetic circular dichroism spectra
3. Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory
4. The A and B Terms of Magnetic Circular Dichroism Revisited
Cited by 18 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. Reduced Scaling Real-Time Coupled Cluster Theory;The Journal of Physical Chemistry A;2023-10-02
2. Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory;Journal of Chemical Theory and Computation;2023-08-31
3. Time-dependent equation-of-motion coupled-cluster simulations with a defective Hamiltonian;The Journal of Chemical Physics;2023-07-27
4. Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order;The Journal of Chemical Physics;2022-11-07
5. Trendbericht Theoretische Chemie 2022: Quantenchemie für Atome und Moleküle in starken Magnetfeldern;Nachrichten aus der Chemie;2022-10
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