Enviaments recents

  • Potentials of mean force in acidic proton transfer reactions in constrained geometries 

    Martí Rabassa, Jordi (2016-10-17)
    Article
    Accés restringit per política de l'editorial
    Free energy barriers associated with the transfer of an excess proton in water and related to the potentials of mean force in proton transfer episodes have been computed in a wide range of thermodynamic states, from ...
  • A comparative molecular dynamics study of sulfuric and methanesulfonic acids 

    Canales Gabriel, Manel; Guàrdia Manuel, Elvira (2016-12-01)
    Article
    Accés restringit per política de l'editorial
    The molecular dynamics computer simulation method has been used to study sulfuric and methanesulfonic acids. Calculations have been carried out between 200 K and 400 K using reliable force fields. Thermodynamic properties, ...
  • Influence of hydrogen bonds and temperature on dielectric properties 

    Ortiz de Urbina Viade, Jordi; Sesé Castel, Gemma (2016-07-06)
    Article
    Accés obert
    Dielectric properties are evaluated by means of molecular dynamics simulations on two model systems made up of dipolar molecules. One of them mimics methanol, whereas the other differs from the former only in the ability ...
  • Ultradilute low-dimensional liquids 

    Petrov, D. S.; Astrakharchik, Grigori (2016-09-01)
    Article
    Accés obert
    We calculate the energy of one- and two-dimensional weakly interacting Bose-Bose mixtures analytically in the Bogoliubov approximation and by using the diffusion Monte Carlo technique. We show that in the case of attractive ...
  • Continuous pressure-induced structural transition in the noble-metal halide melts 

    Silbert, Moises; Giró Roca, Antoni; Trullàs Simó, Joaquim (1992-12-01)
    Article
    Accés obert
    The reduction of the charge of the species in molten salts, including the complete removal of the Coulomb interaction, appears to have the same effect as an increase in the pressure on these systems. This observation leads ...
  • Elusive structure of helium trimers 

    Stipanovic, P.; Vranješ Markic, Leandra; Boronat Medico, Jordi (2016-08-23)
    Article
    Accés restringit per política de l'editorial
    Over the years many He–He interaction potentials have been developed, some very sophisticated, including various corrections beyond the Born–Oppenheimer approximation. Most of them were used to predict properties of helium ...
  • The structure of liquid water beyond the first hydration shell 

    Henao Aristizábal, Andrés; Busch, Sebastian; Guàrdia Manuel, Elvira; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos (2016-06-22)
    Article
    Accés restringit per política de l'editorial
    To date there is a general consensus on the structure of the first coordination shells of liquid water, namely tetrahedral short range order of molecules. In contrast, little is known about the structure at longer distances ...
  • Br diffusion in molten NaBr explored by coherent quasielastic neutron scattering 

    Demmel, F; Alcaraz Sendra, Olga; Trullàs Simó, Joaquim (AMER PHYSICAL SOC, 2016-04-12)
    Article
    Accés obert
    Molten sodium bromide has been investigated by quasielastic neutron scattering focusing on the wave vector range around the first structure factor peak. The linewidth of the scattering function shows a narrowing around the ...
  • One dimensional H-1, H-2 and H-3 

    Vidal, A.J.; Astrakharchik, Grigori; Vranješ Markic, Leandra; Boronat, J. (2016-05-26)
    Article
    Accés obert
    The ground-state properties of one-dimensional electron-spin-polarized hydrogen H-1, deuterium H-2, and tritium 3 Hare obtained by means of quantum Monte Carlo methods. The equations of state of the three isotopes are ...
  • Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels 

    Tahat, Amani; Martí Rabassa, Jordi (2016-05-17)
    Article
    Accés restringit per política de l'editorial
    Microscopic characteristics of an aqueous excess proton in a wide range of thermodynamic states, from low density amorphous ices (down to 100 K) to high temperature liquids under the critical point (up to 600 K), placed ...

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