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Rhyan Barrett

@rhyanbarrett.bsky.social

PhD at Leipzig University and TU Berlin working on machine learning for quantum chemistry

2 Posts31 Follower29 Folgt
Hendrik Weiske@hweiske6.bsky.social · last yr.

I am super glad to announce! - Our first paper using machine learning for surface chemistry is out on arxiv! arxiv.org/abs/2509.14828 Thanks to all for the fantastic work! @rhyanbarrett.bsky.social , @jwestermayr.bsky.social l, @ralftonner.bsky.social al, and especially patrickmelix.bsky.social!

Statistics makes a difference: Machine learning adsorption dynamics of functionalized cyclooctine on Si(001) at DFT accuracy

The interpretation of experiments on reactive semiconductor surfaces requires statistically significant sampling of molecular dynamics, but conventional ab initio methods are limited due to prohibitiv...

arxiv.org

Rhyan Barrett@rhyanbarrett.bsky.social · 2y ago

I am pleased to announce a preprint of another one of my papers on arxiv with Johannes Dietschreit and Julia Westermayr on: Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulation: arxiv.org/abs/2502.21045

Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations

Simulating long-range interactions remains a significant challenge for molecular machine learning potentials due to the need to accurately capture interactions over large spatial regions. In this work...

arxiv.org