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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:googlescopusA molecular dynamics study of water nucleation using the TIP4P/2005 model
ArticleAbstract: Extensive molecular dynamics simulations were conducted using the TIP4P/2005 water model of AbascalPalabras claves:Autores:Alejandro Pérez Paz, Rubio A.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:googlescopusLocal adsorption structure and bonding of porphine on Cu(111) before and after self-metalation
ArticleAbstract: We have experimentally determined the lateral registry and geometric structure of free-base porphinePalabras claves:Autores:Alejandro Pérez Paz, Allegretti F., Barth J.V., Bondino F., Casado Aguilar P., Diller K., Duncan D.A., Klappenberger F., Magnano E., Paszkiewicz M., Píš I., Rubio A.Fuentes:googlescopus