Publicaciones en colaboración con investigadores/as de Instituto de Química Física Rocasolano (23)

2023

  1. Estimation of bubble cavitation rates in a symmetrical Lennard-Jones mixture by NVT seeding simulations

    Journal of Chemical Physics, Vol. 158, Núm. 12

  2. Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations

    Journal of Chemical Physics, Vol. 158, Núm. 11

  3. The water cavitation line as predicted by the TIP4P/2005 model

    Journal of Chemical Physics, Vol. 158, Núm. 12

2022

  1. Freezing point depression of salt aqueous solutions using the Madrid-2019 model

    The Journal of chemical physics, Vol. 156, Núm. 13, pp. 134503

  2. Maximum in density of electrolyte solutions: Learning about ion-water interactions and testing the Madrid-2019 force field

    Journal of Chemical Physics, Vol. 156, Núm. 15

2021

  1. Homogeneous nucleation of NaCl in supersaturated solutions

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 47, pp. 26843-26852

2020

  1. The Young-Laplace equation for a solid-liquid interface

    Journal of Chemical Physics, Vol. 153, Núm. 19

2019

  1. Nucleation of pseudo hard-spheres and dumbbells at moderate metastability: Appearance of A15 Frank-Kasper phase at intermediate elongations

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 4, pp. 1656-1670

2014

  1. Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 45, pp. 24913-24919

2013

  1. A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies

    Computer Physics Communications, Vol. 184, Núm. 3, pp. 885-890

  2. Erratum: A quantum propagator for path-integral simulations of rigid molecules (Journal of Chemical Physics (2011) 134 (054117))

    Journal of Chemical Physics

  3. Free energy calculations for molecular solids using GROMACS

    Journal of Chemical Physics, Vol. 139, Núm. 3

2012

  1. A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 43, pp. 15199-15205

  2. Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water

    Journal of Chemical Physics, Vol. 137, Núm. 19

  3. The phase diagram of water from quantum simulations

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 29, pp. 10140-10146

2011

  1. A quantum propagator for path-integral simulations of rigid molecules

    Journal of Chemical Physics, Vol. 134, Núm. 5

  2. Path integral Monte Carlo simulations for rigid rotors and their application to water

    Molecular Physics, Vol. 109, Núm. 1, pp. 149-168

2010

  1. Can gas hydrate structures be described using classical simulations?

    Journal of Chemical Physics, Vol. 132, Núm. 11

  2. Heat capacity of water: A signature of nuclear quantum effects

    Journal of Chemical Physics

  3. The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry

    Journal of Chemical Physics, Vol. 132, Núm. 23