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rhyanbarrett.bsky.social
Rhyan Barrett
@rhyanbarrett.bsky.social
25 followers 29 following 2 posts
PhD at Leipzig University and TU Berlin working on machine learning for quantum chemistry
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hweiske6.bsky.social
Hendrik Weiske @hweiske6.bsky.social · 22d
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
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rhyanbarrett.bsky.social
Rhyan Barrett @rhyanbarrett.bsky.social · Mar 5
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
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rhyanbarrett.bsky.social
Rhyan Barrett @rhyanbarrett.bsky.social · Feb 20
Check out my paper on arxiv with Christoph Ortner and
Julia Westermayr introducing a Transferable Machine Learning Potential for Excited States using DeepSets:

lnkd.in/eq5uBcXm

#ChemistryAI #ML #CompChem
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