Free Energies of Redox Half-Reactions from First-Principles Calculations
Author:
Affiliation:
1. Department of Chemistry, Boston University, Boston, Massachusetts 02215, United States
Funder
Department of Chemistry, Boston University
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.6b00893
Reference54 articles.
1. Computational electrochemistry: prediction of liquid-phase reduction potentials
2. Nonequilibrium solvation theory for the polarizable continuum model: A new formulation at theSCF level with application to the case of the frequency-dependent linear electric response function
3. Separation between Fast and Slow Polarizations in Continuum Solvation Models
4. A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
5. Oxidation Half-Reaction of Aqueous Nucleosides and Nucleotides via Photoelectron Spectroscopy Augmented by ab Initio Calculations
Cited by 32 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. Machine Learning Approach to Vertical Energy Gap in Redox Processes;Journal of Chemical Theory and Computation;2024-07-24
2. PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics;The Journal of Chemical Physics;2024-07-15
3. First and Second Reductions in an Aprotic Solvent: Comparing Computational and Experimental One-Electron Reduction Potentials for 345 Quinones;Journal of Chemical Theory and Computation;2024-07-06
4. How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin: The Quest for a Suitable Solvent Model;Molecules;2024-01-20
5. Core-ionization spectrum of liquid water;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