Connecting the quantum and classical mechanics simulation world: Applications of reactive step molecular dynamics simulations.
Biedermann M, Diddens D, Heuer A.
Biedermann M, et al. Among authors: heuer a.
J Chem Phys. 2021 May 21;154(19):194105. doi: 10.1063/5.0048618.
J Chem Phys. 2021.
PMID: 34240915
This article presents the application of the reactive step molecular dynamics simulation method [M. Biedermann, D. Diddens, and A. Heuer, J. Chem. Theory Comput. 17, 1074 (2021)] toward two different atomistic, chemically reactive systems. ...A direct compari …
This article presents the application of the reactive step molecular dynamics simulation method [M. Biedermann, D. Diddens, and A. …