Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field
Author:
Affiliation:
1. United States Army Research Laboratory, Weapons and Materials Research Directorate, AMSRL-WM-BD, Aberdeen Proving Ground, Maryland 21005-5066
2. Molecular Simulations, Inc., 9685 Scranton Road, San Diego, California 92121
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/jp991786u
Reference39 articles.
1. COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
2. The COMPASS force field: parameterization and validation for phosphazenes
3. Molecular mechanics. The MM3 force field for hydrocarbons. 3. The van der Waals' potentials and crystal data for aliphatic and aromatic hydrocarbons
4. Molecular mechanics. The MM3 force field for alkenes
5. A molecular mechanics force field (MM3) for alcohols and ethers
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