Publicaciones en colaboración con investigadoras/es de Technical University of Denmark (6)

2021

  1. Recent progress of the computational 2D materials database (C2DB)

    2D MATERIALS, Vol. 8, Núm. 4

2020

  1. The CECAM electronic structure library and the modular software development paradigm

    The Journal of chemical physics, Vol. 153, Núm. 2, pp. 024117

2015

  1. Design and performance characterization of electronic structure calculations on massively parallel supercomputers: A case study of GPAW on the Blue Gene/P architecture

    Concurrency Computation , Vol. 27, Núm. 1, pp. 69-93

2013

  1. Investigation of catalytic finite-size-effects of platinum metal clusters

    Journal of Physical Chemistry Letters, Vol. 4, Núm. 1, pp. 222-226

2012

  1. Balance of nanostructure and bimetallic interactions in Pt model fuel cell catalysts: In situ XAS and DFT study

    Journal of the American Chemical Society, Vol. 134, Núm. 23, pp. 9664-9671

2009

  1. Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

    Journal of Chemical Physics, Vol. 131, Núm. 1