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Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics

[Image: see text] In recent years, deep learning has become a part of our everyday life and is revolutionizing quantum chemistry as well. In this work, we show how deep learning can be used to advance the research field of photochemistry by learning all important properties—multiple energies, forces...

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Bibliografiske detaljer
Udgivet i:J Phys Chem Lett
Main Authors: Westermayr, Julia, Gastegger, Michael, Marquetand, Philipp
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2020
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7246974/
https://ncbi.nlm.nih.gov/pubmed/32311258
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.0c00527
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