Enviaments recents

  • Solvation dynamics in water: 2. Energy fluxes on excited- and ground-state surfaces 

    Rey Oriol, Rosendo; Hynes, James T. (2016-11-03)
    Article
    Accés restringit per política de l'editorial
    This series’ first installment introduced an approach to solvation dynamics focused on expressing the emission frequency shift (following electronic excitation of, and resulting charge change or redistribution in, a solute) ...
  • Quantum halo states in helium tetramers 

    Stipanovic, P.; Vranješ Markic, Leandra; Boronat Medico, Jordi (2017-01-12)
    Article
    Accés restringit per política de l'editorial
    The universality of quantum halo states enables a comparison of systems from different fields of physics, as demonstrated in two- and three-body clusters. In the present work, we studied weakly bound helium tetramers in ...
  • Ground-state properties of weakly bound helium-alkali trimers 

    Stipanovic, P.; Vranješ Markic, Leandra; Zaric, D.; Boronat Medico, Jordi (2017-01-07)
    Article
    Accés restringit per política de l'editorial
    Weakly bound triatomic molecules consisting of two helium atoms and one alkali metal atom are studied by means of the diffusion Monte Carlo method. We determined the stability of 4He2A, 4He3HeA, and 3He2A, where A is one ...
  • The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model 

    Alcaraz Sendra, Olga; Trullàs Simó, Joaquim; Tahara, Shuta; Kawakita, Yukinobu; Takeda, Shin'ichi (2016-09-07)
    Article
    Accés obert
    The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ...
  • On the numerical study of percolation and epidemic critical properties in networks 

    Castellano, Claudio; Pastor Satorras, Romualdo (Springer, 2016-11-09)
    Article
    Accés restringit per política de l'editorial
    The static properties of the fundamental model for epidemics of diseases allowing immunity (susceptible-infected-removed model) are known to be derivable by an exact mapping to bond percolation. Yet when performing numerical ...
  • On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility 

    Henao Aristizábal, Andrés; Johnston, Andrew J; Guàrdia Manuel, Elvira; McLain, Sylvia E.; Pardo Soto, Luis Carlos (2016-09-07)
    Article
    Accés restringit per política de l'editorial
    Although they are both highly polar liquids, there are a number of compounds, such as many pharmaceuticals, which show vastly different solubilities in methanol compared with water. From theories of the hydrophobic effect, ...
  • Aging and percolation dynamics in a Non-Poissonian temporal network model 

    Moinet, Antoine; Starnini, Michele; Pastor Satorras, Romualdo (2016-08-24)
    Article
    Accés obert
    We present an exhaustive mathematical analysis of the recently proposed Non-Poissonian Activity Driven (NoPAD) model [Moinet et al., Phys. Rev. Lett. 114, 108701 (2015)], a temporal network model incorporating the empirically ...
  • Model reproduces individual, group and collective dynamics of human contact networks 

    Starnini, Michele; Baronchelli, Andrea; Pastor Satorras, Romualdo (2016-10-01)
    Article
    Accés restringit per política de l'editorial
    Empirical data on the dynamics of human face-to-face interactions across a variety of social venues have recently revealed a number of context-independent structural and temporal properties of human contact networks. This ...
  • 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, ...

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