Evaluation of the Performance of GAFF and CGenFF in the Prediction of Liquid–Vapor Saturation Properties of Naphthalene Derivatives-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Evaluation of the Performance of GAFF and CGenFF in the Prediction of Liquid–Vapor Saturation Properties of Naphthalene Derivatives

Published:2014-09-30 Issue:41 Volume:53 Page:16072-16081
ISSN:0888-5885
Container-title:Industrial & Engineering Chemistry Research
language:en
Short-container-title:Ind. Eng. Chem. Res.

Author:

Kumar Vaibhaw¹,Rane Kaustubh S.¹,Wierzchowski Scott²,Shaik Majeed³,Errington Jeffrey R.¹

Affiliation:

1. Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, United States

2. Shell International Exploration and Production Inc., Houston, Texas 77079, United States

3. Shell India Markets Private Limited, Bangalore 560048, India

Funder

Shell

Publisher

American Chemical Society (ACS)

Subject

Industrial and Manufacturing Engineering,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ie503346m

Reference78 articles.

1. Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields

2. All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

3. A new force field for molecular mechanical simulation of nucleic acids and proteins

4. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Cited by 12 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. Investigating the Water-Induced Stiffening Mechanism in a Novel Polyurethane through Simulation and Experimental Analysis;Macromolecules;2024-09-05

2. Initial pyrolysis of perhydroacenaphthene conformers: A multi-scale simulation and experimental analysis;Journal of Analytical and Applied Pyrolysis;2024-08

3. Role of Chemical Linkage in Solvation of Polyurethanes in Organic Solvents Studied by Explicit Molecular Dynamics Simulations;Industrial & Engineering Chemistry Research;2022-11-07

4. Comparison of the GAFF, OPLSAA and CHARMM27 force field for the reproduction of the thermodynamics properties of furfural, 2-methylfuran, 2,5-dimethylfuran and 5-hydroxymethylfurfural;Fluid Phase Equilibria;2022-03

5. Computational Insights into the Aggregation Pathway of Self-Assembled Nanotubules;The Journal of Physical Chemistry B;2021-10-26

同舟云学术

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