Enviaments recents

  • Simulation and understanding of atomic and molecular quantum crystals 

    Cazorla, Claudio; Boronat Medico, Jordi (2017-08-03)
    Article
    Accés obert
    Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent ...
  • Translational versus rotational energy flow in water solvation dynamics 

    Rey Oriol, Rosendo; Hynes, James T. (2017-09-01)
    Article
    Accés restringit per política de l'editorial
    Early molecular dynamics simulations discovered an important asymmetry in the speed of water solvation dynamics for charge extinction and charge creation for an immersed solute, a feature representing a first demonstration ...
  • Surface behavior of aprotic mixtures: dimethyl sulfoxide/acetonitrile 

    Rodriguez, Javier; Elola, M. Dolores; Martí Rabassa, Jordi; Laria, Daniel (2017-06-21)
    Article
    Accés restringit per política de l'editorial
    We present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene ...
  • Molecular dynamics of di-palmitoyl-phosphatidyl-choline biomembranes in ionic solution: adsorption of the precursor neurotransmitter tryptophan 

    Martí Rabassa, Jordi; Lu, Huixia (Elsevier, 2017-06-09)
    Article
    Accés obert
    Microscopic structure of a fully hydrated di-palmytoil-phosphatidyl-choline lipid bilayer membrane in the liquid-crystalline phase has been analyzed with all-atom molecular dynamics simulations based on the recently ...
  • Scale-free networks emerging from multifractal time series 

    Budroni, Marcello A.; Baronchelli, Andrea; Pastor Satorras, Romualdo (American Chemical Society (ACS), 2017-05-16)
    Article
    Accés obert
    Methods connecting dynamical systems and graph theory have attracted increasing interest in the past few years, with applications ranging from a detailed comparison of different kinds of dynamics to the characterization ...
  • Effect of nickel on point defects diffusion in Fe – Ni alloys 

    Anento Moreno, Napoleón; Serra Tort, Ana María; Osetsky, Yuri (2017-06)
    Article
    Accés restringit per política de l'editorial
    Iron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the ...
  • Observation of dynamic atom-atom correlation in liquid helium in real space 

    Dmowski, W.; Diallo, S. O.; Lokshin, K.; Ehlers, G.; Ferré Porta, Guillem; Boronat Medico, Jordi; Egami, T. (2017-05-04)
    Article
    Accés obert
    Liquid He-4 becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. ...
  • He-3 on preplated graphite 

    Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (American Physical Society, 2016-10-18)
    Article
    Accés obert
    By using the diffusion Monte Carlo method, we obtained the full phase diagram of He3 on top of graphite preplated with a solid layer of He4. All the He4 atoms of the substrate were explicitly considered and allowed to move ...
  • Phase diagram of quasi-two-dimensional bosons in a laser-speckle potential 

    Astrakharchik, Grigori; Krutitsky, K.V.; Navez, Patrick (2013-06)
    Article
    Accés obert
    We have studied the phase diagram of a quasi-two-dimensional interacting Bose gas at zero temperature in the presence of random potential created by laser speckles. The superfluid fraction and the fraction of particles ...
  • Solvation dynamics in liquid water: III: energy fluxes and structural changes 

    Rey Oriol, Rosendo; Hynes, James T. (2017-02-16)
    Article
    Accés restringit per política de l'editorial
    In previous installments it has been shown how a detailed analysis of energy fluxes induced by electronic excitation of a solute can provide a quantitative understanding of the dominant molecular energy flow channels ...

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