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A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals
ArticleAbstract: The problems of ergodicity and internal consistency in the centroid and ring-polymer molecular dynamPalabras claves:Autores:Alejandro Pérez Paz, Müser M.H., Tuckerman M.E.Fuentes:googlescopusEnol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects
ArticleAbstract: Intermolecular enol tautomers of Watson-Crick base pairs could emerge spontaneously via interbase doPalabras claves:Autores:Alejandro Pérez Paz, Hjalmarson H., Tuckerman M.E., Von Lilienfeld O.Fuentes:googlescopusImproving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes
ArticleAbstract: Higher order factorization schemes are developed for path integral molecular dynamics in order to imPalabras claves:Autores:Alejandro Pérez Paz, Tuckerman M.E.Fuentes:googlescopus