Introductory roadmap to current reactive force-field methodologies

Document Type

Article

Publication Date

1-1-2021

Abstract

Classical molecular dynamics (MD) simulations have led to many discoveries for a wide variety of reactive chemical systems. Conventional classical potentials are computationally inexpensive and allow for the study of large systems such as the condensed phase with total inclusion of configurational entropy. Unfortunately, the classical MD methodology typically does not allow for bond evolution throughout the simulation. As such, several reactive methods have been developed to study such chemical phenomena using MD simulations. This review provides an overviewof current popular reactive potentials and outlines their general framework and current applications.

Publication Source (Journal or Book title)

Practical Aspects of Computational Chemistry V

First Page

1

Last Page

29

This document is currently not available here.

Share

COinS