Examining the Role of Different Molecular Interactions on Activation Energies and Activation Volumes in Liquid Water
Author:
Affiliation:
1. Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, United States
Funder
Division of Chemistry
Division of Graduate Education
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c01217
Reference89 articles.
1. The missing term in effective pair potentials
2. Flexible simple point-charge water model with improved liquid-state properties
3. A general purpose model for the condensed phases of water: TIP4P/2005
4. Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
5. Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
Cited by 11 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. Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments;International Journal of Molecular Sciences;2024-01-26
2. A structure–dynamics relationship enables prediction of the water hydrogen bond exchange activation energy from experimental data;Chemical Science;2024
3. Effects of polarizability and charge transfer on water dynamics and the underlying activation energies;The Journal of Chemical Physics;2023-05-16
4. Statistical prediction and sensitivity analysis of kinetic rate constants for efficient thermal valorization of plastic waste into combustible oil and gases;Heliyon;2023-05
5. Direct calculation of the temperature dependence of 2D-IR spectra: Urea in water;The Journal of Chemical Physics;2023-02-13
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