most citedEffect of quantization of vibrations on the structural properties of crystals

11 citations · 11 across the 1 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

1 paper · 1 filter

physics.chem-ph2020

Reactive molecular dynamics at constant pressure via non-reactive force fields: extending the Empirical Valence Bond method to the isothermal-isobaric ensemble

Ivan Scivetti, Kakali Sen, Alin M. Elena +1

The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemente…