Excited ☀️about umbrellas? ☔️
Check our fresh methods paper in @jacsau.bsky.social
A masterpiece from Dora Voros and Georg Gallmetzer!
@fwf-at.bsky.social
@univie.ac.at
Umbrella Sampling for Excited States Using a Semiempirical Method | JACS Au pubs.acs.org/doi/10.1021/...
Umbrella sampling is widely used to explore ground-state reaction pathways that exhibit high energy barriers and to identify stable molecular conformations. In this work, we extend umbrella sampling t...
