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Computational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search
ArticleAbstract: The Nudged Elastic Band (NEB) method is an algorithm to search the minimum energy path (MEP), whichPalabras claves:Diels–Alder, kinetics, minimum energy path, NEB method, ThermodynamicsAutores:David Santiago Coll, Díaz M.A., Parra J.G.Fuentes:scopusStudy of the Reaction Mechanism of Triazines and Associated Species for H<inf>2</inf>S Scavenging
ArticleAbstract: Natural gas produced worldwide contains, among other compounds, H2S and CO2. Both gases in the presePalabras claves:Autores:David Santiago Coll, Díaz M.A., Román M.N.Fuentes:scopus