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Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks
ArticleAbstract: The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-vPalabras claves:Autores:Chew A.K., Jiang S., Van Lehn R.C., Víctor M. Zavala, Zhang W.Fuentes:scopusOn the integration of molecular dynamics, data science, and experiments for studying solvent effects on catalysis
ReviewAbstract: Computational workflows that combine molecular dynamics (MD) simulations and emerging data-centric (Palabras claves:Autores:Huber G.W., Je L., Van Lehn R.C., Víctor M. ZavalaFuentes:scopus