Molecular Density Functional Theory: Application to Solvation and Electron-Transfer Thermodynamics in Polar Solvents
Author:
Affiliation:
1. Laboratoire PASTEUR, UMR 8640 CNRS-ENS-UPMC, Ecole Normale Supérieure, 24 rue Lhomond, 75231 Paris, France
2. Laboratoire LAMBE, CNRS-UMR 8587, Université Evry-Val-d’Essonne, Bd François Mitterand, 91025 Evry, France
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp210817s
Reference95 articles.
1. Free energy calculations: Applications to chemical and biochemical phenomena
2. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
3. Valleau, J.InClassical and Quantum Dynamics in Condensed Phase Simulations;Berne, B. J.; Ciccotti, G.; Cocker, D., Eds.World Scientific Co.:River Edge, NJ, 1998; p97.
4. Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent
5. Ciccotti, G.InClassical and Quantum Dynamics in Condensed Phase Simulations;Berne, B. J.; Ciccotti, G.; Cocker, D., Eds.World Scientific Co.:River Edge, NJ, 1998; page159.
Cited by 41 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. Dielectric response of confined water films from a classical density functional theory perspective;Chemical Science;2023
2. Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges;The Journal of Physical Chemistry A;2022-04-08
3. Dynamical density functional theory for solvation dynamics in polar solvent: Heterogeneous effect of solvent orientation;Chemical Engineering Science;2021-12
4. Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional;The Journal of Chemical Physics;2021-07-14
5. Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state;The Journal of Chemical Physics;2021-06-28
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