From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials

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Authors: Frédéric Célerse, Matthew D. Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf

Journal title: Journal of Chemical Information and Modeling

Journal number: 64

Journal publisher: American Chemical Society

Published year: 2024

Published pages: 1201-1212

DOI identifier: 10.1021/acs.jcim.3c01953

ISSN: 1549-9596