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A 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:googlescopusPath integral computation of quantum free energy differences due to alchemical transformations involving mass and potential
ArticleAbstract: Thermodynamic integration, perturbation theory, and λ-dynamics methods were applied to path integralPalabras claves:Autores:Alejandro Pérez Paz, 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