A Third-Generation Charge Optimized Many Body (COMB3) Potential for Nitrogen-Containing Organic Molecules

Published: December 18th, 2017

Category: Recent Publications

A third-generation charge optimized many body (COMB3) potential for nitrogen-containing organic molecules, J. Martinez, T. Liang, S. B. Sinnott and S. R. Phillpot, Computational Materials Science 139, 153-161 (2017)


This work presents a new empirical, variable charge potential for NCOH systems in the third-generation charge-optimized many-body (COMB3) potential framework. The potential parameters were determined by fitting each binary system separately to the experimental enthalpy of formation and geometries for experimentally important molecules. The resulting parameter set reproduces the energetics and geometries of many nitrogen-based organic molecules with a similar average error as other reactive potentials for the same systems.