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@jdietschreit.bsky.social

48 followers 93 following 1 posts

Habilitant in the group of Leticia González. Combining machine learning and excited state molecular dynamics simulation with stat mech.

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Leticia González @letigonzalez.bsky.social · Apr 4

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

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jdietschreit.bsky.social @jdietschreit.bsky.social · Sep 10

Lead author Patrick Lechner starts his PhD with a "Very Important Paper" in Angewandte Chemie! doi.org/10.1002/anie...
His simulations reveal how spin frustration is key to understanding iron-based MOFs with triangular iron centers, building on decades of experimental work.
Stay tuned for more!

Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters

Standard DFT fails to capture the spin-frustrated ground state of triangular Fe(III) metal–organic frameworks (MOFs), leading to distorted geometries and incorrect binding predictions. Using flip-spi...

doi.org

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Reposted

Leticia González @letigonzalez.bsky.social · Nov 12

Want to join us in Vienna? 📣📣Together with
@chhdellago.bsky.social and Ullise Stefanelli are looking for a PhD student to develop new methods bridging #excitedstatedynamics ☀️ and #rareevents 💎 and #machinelearning 🤖

jobs.univie.ac.at/job/Universi...

University assistant Prae Doc

jobs.univie.ac.at

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