Evaluation of the performances of different atomic charge and nonelectrostatic models in the finite‐difference Poisson–Boltzmann approach
Author:
Affiliation:
1. Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences, Chemical Theory and Modelling Group Paris France
Funder
Grand Équipement National De Calcul Intensif
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26560
Reference84 articles.
1. The calculations of excited-state properties with Time-Dependent Density Functional Theory
2. Solvent effects in catalysis: rational improvements of catalysts via manipulation of solvent interactions
3. Solvent inhibition in the liquid-phase catalytic oxidation of 1,4-butanediol: understanding the catalyst behaviour from NMR relaxation time measurements
4. Computational Chemistry
Cited by 7 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. Bottom-Up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters;ACS Physical Chemistry Au;2024-02-06
2. Molecular Dynamics Investigation of Giant Clustering in Small-Molecule Solutions: The Case of Aqueous PEHA;The Journal of Physical Chemistry B;2022-10-25
3. Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model;Journal of Computational Chemistry;2022-06-09
4. Implicit Solvation Methods for Catalysis at Electrified Interfaces;Chemical Reviews;2021-12-20
5. Generalizing Continuum Solvation in Crystal to Nonaqueous Solvents: Implementation, Parametrization, and Application to Molecules and Surfaces;Journal of Chemical Theory and Computation;2021-09-07
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