Publicaciones en colaboración con investigadoras/es de Université Catholique de Louvain (46)

2022

  1. Unifying Step-Growth Polymerization and On-Demand Cascade Ring-Closure Depolymerization via Polymer Skeletal Editing

    Macromolecules, Vol. 55, Núm. 11, pp. 4637-4646

2020

  1. Spin filtering by proximity effects at hybridized interfaces in spin-valves with 2D graphene barriers

    Nature Communications, Vol. 11, Núm. 1

2018

  1. Insulator-to-Metallic Spin-Filtering in 2D-Magnetic Tunnel Junctions Based on Hexagonal Boron Nitride

    ACS Nano, Vol. 12, Núm. 5, pp. 4712-4718

2016

  1. Density functional theory study of the α-γ Phase transition in cerium: Role of electron correlation and f -orbital localization

    Physical Review B, Vol. 93, Núm. 7

  2. Recent developments in the ABINIT software package

    Computer Physics Communications, Vol. 205, pp. 106-131

2015

  1. Graphene spintronics: The European Flagship perspective

    2D Materials, Vol. 2, Núm. 3

2012

  1. The ETSF: An e-infrastructure that bridges simulations and experiments

    Computing in Science and Engineering, Vol. 14, Núm. 1, pp. 22-32

  2. Wannier functions approach to van der Waals interactions in ABINIT

    Computer Physics Communications, Vol. 183, Núm. 3, pp. 480-485

2011

  1. Organizing software growth and distributed development: The case of abinit

    Computing in Science and Engineering, Vol. 13, Núm. 1, pp. 62-69

2009

  1. A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems

    Journal of Chemical Physics, Vol. 130, Núm. 6

  2. ABINIT: First-principles approach to material and nanosystem properties

    Computer Physics Communications, Vol. 180, Núm. 12, pp. 2582-2615

  3. Discontinuity of the chemical potential in reduced-density-matrix- functional theory for open-shell systems

    Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 79, Núm. 2

  4. Structuration of Pd(2 wt %)/Fe-Al Oxide Catalysts on Ceramic and Metallic Monoliths: Physicochemical Characterization, Effect of the Nature of the Slurry, and Comparison with LaMnO3 Catalysts

    Journal of Physical Chemistry C, Vol. 113, Núm. 37, pp. 16503-16516

2008

  1. Comment on "huge Excitonic effects in layered hexagonal boron Nitride"

    Physical Review Letters

  2. Exchange-correlation orbital functionals in current-density functional theory: Application to a quantum dot in magnetic fields

    Physical Review B - Condensed Matter and Materials Physics, Vol. 77, Núm. 24

  3. Sharing electronic structure and crystallographic data with ETSF_IO

    Computer Physics Communications, Vol. 179, Núm. 10, pp. 748-758

  4. Specification of an extensible and portable file format for electronic structure and crystallographic data

    Computational Materials Science, Vol. 43, Núm. 4, pp. 1056-1065

  5. Structuration of LaMnO3 perovskite catalysts on ceramic and metallic monoliths: Physico-chemical characterisation and catalytic activity in methane combustion

    Applied Catalysis A: General, Vol. 339, Núm. 1, pp. 1-14

2007

  1. Exchange-energy functionals for finite two-dimensional systems

    Physical Review B - Condensed Matter and Materials Physics, Vol. 76, Núm. 23

  2. Performance of one-body reduced density-matrix functionals for the homogeneous electron gas

    Physical Review B - Condensed Matter and Materials Physics, Vol. 75, Núm. 19