Refinement of the OPLSAA Force-Field for Liquid Alcohols
Author:
Affiliation:
1. POLYMAT & Department of Organic Chemistry I, University of the Basque Country UPV/EHU, Avenida de Tolosa 72, 20018 San Sebastian, Spain
2. IKERBASQUE, Basque Foundation for Science, Maria Diaz de Haro 3, 48013 Bilbao, Spain
Funder
Ministerio de Econom?a y Competitividad
Publisher
American Chemical Society (ACS)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.acs.org/doi/pdf/10.1021/acsomega.8b03132
Reference49 articles.
1. Grain Alcohol as Renewable Energy and Automotive Fuel
2. Optimized intermolecular potential functions for liquid hydrocarbons
3. Optimized intermolecular potential functions for liquid alcohols
4. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
5. Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field
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