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letigonzalez.bsky.social
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...
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...
pubs.rsc.org
April 25, 2025 at 9:23 PM
letigonzalez.bsky.social
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...
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...
pubs.rsc.org
April 4, 2025 at 9:46 PM
chhdellago.bsky.social
Leticia Gonzalez and Manuela Baccarini, Vice-Rector of Uni Vienna open our Virapid/CECAM workshop on excitied states, rare event sampling and machine learning. Lots of exciting talks and discussions ahead! #compchem #compphys
February 26, 2024 at 3:25 PM
letigonzalez.bsky.social
Interested in #ExcitedStates, #MachineLearning and/or #RareEventSampling? ☀️🧠🧶💻
🔥🔥🔥
Join us in Feb 2024 in Vienna
Our first viRAPID workshop at @univie.ac.at
Check the amazing lineup of speakers!
virapid2024.univie.ac.at

Registration open!
#theochem
December 6, 2023 at 8:13 PM