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

Jackelyn Martinez; Tao Liang; Susan B. Sinnott; Simon R. Phillpot

doi:10.1016/j.commatsci.2017.07.019

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

Jackelyn Martinez, Tao Liang, Susan B. Sinnott, Simon R. Phillpot

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

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 reactive potentials for the same systems.

Original language	English (US)
Pages (from-to)	153-161
Number of pages	9
Journal	Computational Materials Science
Volume	139
DOIs	https://doi.org/10.1016/j.commatsci.2017.07.019
State	Published - Nov 2017

All Science Journal Classification (ASJC) codes

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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10.1016/j.commatsci.2017.07.019

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

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 reactive potentials for the same systems.",

author = "Jackelyn Martinez and Tao Liang and Sinnott, {Susan B.} and Phillpot, {Simon R.}",

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AU - Martinez, Jackelyn

AU - Liang, Tao

AU - Sinnott, Susan B.

AU - Phillpot, Simon R.

PY - 2017/11

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AB - 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.

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EP - 161

JO - Computational Materials Science

JF - Computational Materials Science

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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