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scopus(4)
Fast pbkp_redictions 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:scopusOrdering Transitions of Liquid Crystals Triggered by Metal Oxide-catalyzed Reactions of Sulfur Oxide Species
ArticleAbstract: Liquid crystals (LCs), when supported on reactive surfaces, undergo changes in ordering that can proPalabras claves:Autores:Abbott N.L., Bao N., Gold J.I., Mavrikakis M., Schauer J.J., Sheavly J.K., Van Lehn R.C., Víctor M. ZavalaFuentes:scopusTopological Analysis of Molecular Dynamics Simulations using the Euler Characteristic
ArticleAbstract: Molecular dynamics (MD) simulations are used in diverse scientific and engineering fields such as drPalabras claves:Autores:Chew A.K., Kelkar A.S., Maheshwari U., Runde S., Smith A.D., Van Lehn R.C., Víctor M. ZavalaFuentes:scopus