Publicaciones en colaboración con investigadores/as de Imperial College London (16)

2019

  1. First principles calculations on the stoichiometric and defective (101) anatase surface and upon hydrogen and H 2 Pc adsorption: The influence of electronic exchange and correlation and of basis set approximations

    Frontiers in Chemistry, Vol. 7, Núm. MAR

2018

  1. First-Principles Study of the Water Adsorption on Anatase(101) as a Function of the Coverage

    Journal of Physical Chemistry C, Vol. 122, Núm. 36, pp. 20736-20744

2016

  1. A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

    Journal of Chemical Physics, Vol. 144, Núm. 18

2015

  1. Surface morphology of CuFeS2: The stability of the polar (112)/(112¯) surface pair SURFACE MORPHOLOGY of CuFeS2: The ... CHEN, MALLIA, MARTÍNEZ-CASADO, and HARRISON

    Physical Review B - Condensed Matter and Materials Physics, Vol. 92, Núm. 15

2014

  1. Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

    Physical Review B - Condensed Matter and Materials Physics, Vol. 89, Núm. 20

  2. Diffraction of helium on MgO(100) surface calculated from first-principles

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 39, pp. 21106-21113

  3. Dissipative Bohmian mechanics within the Caldirola-Kanai framework: A trajectory analysis of wave-packet dynamics in viscid media

    Annals of Physics, Vol. 347, pp. 1-20

2012

  1. Quantum Zeno and anti-Zeno effects in surface diffusion of interacting adsorbates

    Journal of Physics Condensed Matter, Vol. 24, Núm. 10

2011

  1. Ab initio calculation of the MgO(100) interaction with He and Ne: A HF + MP2 and HF + MP2(B3LYP) comparison

    Chemical Communications, Vol. 47, Núm. 42, pp. 11630-11632

  2. An alternative approach for the calculation of correlation energy in periodic systems: A hybrid MP2(B3LYP) study of the He-MgO(100) interaction

    Chemical Communications, Vol. 47, Núm. 15, pp. 4385-4387

  3. He-atom scattering from MgO(100): Calculating diffraction peak intensities with a semi ab initio potential

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 32, pp. 14750-14757

  4. Periodic quantum mechanical simulation of the He-MgO(100) interaction potential

    Journal of Chemical Physics, Vol. 134, Núm. 1

2010

  1. He atom scattering from ZnO surfaces: Calculation of diffraction peak intensities using the close-coupling approach

    Journal of Physics Condensed Matter, Vol. 22, Núm. 30

  2. Linear response theory of activated surface diffusion with interacting adsorbates

    Chemical Physics, Vol. 370, Núm. 1-3, pp. 180-193

  3. Phonon lineshapes in atom-surface scattering

    Journal of Physics Condensed Matter, Vol. 22, Núm. 30

  4. Two-bath model for activated surface diffusion of interacting adsorbates

    Journal of Chemical Physics, Vol. 132, Núm. 5