activity
20142024
most citedSignificance of nuclear quantum effects in hydrogen bonded molecular chains

20 citations · 32 across the 5 of their papers we have counts for

collaborators
Showing physics.comp-phShow all

1 paper · 1 filter

physics.comp-ph2014★ 7 cited

Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism

Vladmír Zobač, James P. Lewis, Enrique Abad +4

The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a…