Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4867077
Reference125 articles.
1. On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I
2. Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactions
3. Quantum chemical probes of electron-transfer kinetics: the nature of donor-acceptor interactions
4. Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions
5. Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights
Cited by 180 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. Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime;The Journal of Chemical Physics;2024-07-01
2. Disorder-Induced Transition from Transient Quantum Delocalization to Charge Carrier Hopping Conduction in a Nonfullerene Acceptor Material;Physical Review X;2024-04-29
3. Two-Step Machine Learning Approach for Charge-Transfer Coupling with Structurally Diverse Data;The Journal of Physical Chemistry A;2023-12-29
4. Simulating Electron Transfer Reactions in Solution: Radical-Polar Crossover;The Journal of Physical Chemistry B;2023-11-17
5. A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds;The Journal of Physical Chemistry A;2023-11-15
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