A third-generation charge optimized many body (COMB3) potential for nitrogen-containing organic molecules

@inproceedings{Martinez2017ATC,
  title={A third-generation charge optimized many body (COMB3) potential for nitrogen-containing organic molecules},
  author={Jackelyn A. Martinez and Tao Hua Liang and Susan B. Sinnott and Simon R. Phillpot},
  year={2017}
}
Abstract 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… CONTINUE READING