Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials Excited-state nonadiabatic simulations with quantum mechanics/molecular mechanics (QM/MM) are essential to understand photoinduced processes in explicit environments. However, the high computational c...

Our first paper in Digital Discovery @rsc.org :
ML/MM for excited states, from Max Tiefenbacher,
#ViRapid from @univie.ac.at

pubs.rsc.org/en/content/a...

Revisiting the intricate photodissociation mechanism of ammonia along the minor NH + H2 pathway In this manuscript we revisit and extend the analysis of the internal conversion and intersystem crossing dynamics of ammonia originating from excitation to its first excited singlet state S1 and lead...

Rare dissociation of ammonia, ☀️using #SHARC 🦈 and #MLIPs .
A paper by Brigitta Bachmair for
#virapid, just published at @pccp.rsc.org

pubs.rsc.org/en/Content/A...