Publicacions en col·laboració amb investigadors/es de International Centre for Theoretical Physics (7)

2023

  1. The Oxygen Evolution Reaction at MoS2 Edge Sites: The Role of a Solvent Environment in DFT-Based Molecular Simulations

    Molecules, Vol. 28, Núm. 13

2020

  1. Why are MoS2 monolayers not a good catalyst for the oxygen evolution reaction?

    Applied Surface Science, Vol. 528

2017

  1. Hydrogen divacancy diffusion: A new perspective on H migration in MgH2 materials for energy storage

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 2, pp. 1174-1180

2016

  1. Improvement of Hydrogen Vacancy Diffusion Kinetics in MgH2 by Niobium- and Zirconium-Doping for Hydrogen Storage Applications

    Journal of Physical Chemistry C, Vol. 120, Núm. 9, pp. 4806-4812

2012

  1. Analytic structure of ground-state energies and wave functions for the inhomogeneous electron liquid in non-relativistic He-like atomic ions with nuclear charge Ze

    Physics and Chemistry of Liquids, Vol. 50, Núm. 3, pp. 389-398

2010

  1. Exchange energy for two closed shells generated by a bare Coulomb potential energy -Ze 2/r in the limit of large Z, in two dimensions

    Journal of Mathematical Chemistry, Vol. 47, Núm. 4, pp. 1313-1322

2009

  1. Exchange energy density in density-functional theory via the Dirac density matrix for a nonrelativistic 10-electron atomic ion compared with Becke's proposal for a gradient-corrected local-density-approximation result

    Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 79, Núm. 4