Publicaciones en colaboración con investigadores/as de University of Oxford (26)

2013

  1. Evolution of the atomic structure and the magnetism of small oxygen clusters

    Computational and Theoretical Chemistry, Vol. 1021, pp. 215-221

2012

  1. Density functional study of low-lying isomers of SiO4, GeO 4 and CO4, and their relation to tetrahedral solid phases

    European Physical Journal D, Vol. 66, Núm. 4

2009

  1. BeB2 nanostructures: A density functional study

    Many-body Theory Of Molecules, Clusters And Condensed Phases (World Scientific Publishing Co. Pte. Ltd.), pp. 870-873

  2. BeB2 nanostructures: A density functional study

    Many-body Theory Of Molecules, Clusters And Condensed Phases (World Scientific Publishing Co. Pte. Ltd.), pp. 860-869

2007

  1. Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour

    European Physical Journal D

2006

  1. Electrostrictive deformations in small carbon clusters, hydrocarbon molecules, and carbon nanotubes

    Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 74, Núm. 6

  2. From first-principles to material properties

    Journal of Molecular Structure: THEOCHEM, Vol. 771, Núm. 1-3, pp. 9-18

2005

  1. BeB2 nanostructures: A density functional study

    Physical Review B - Condensed Matter and Materials Physics, Vol. 72, Núm. 11

  2. New insights into the melting behavior of MgO from molecular dynamics simulations: The importance of premelting effects

    Physical Review Letters, Vol. 94, Núm. 6

  3. Structural and thermal stability of narrow and short carbon nanotubes and nanostrips

    Carbon, Vol. 43, Núm. 7, pp. 1371-1377

2004

  1. Fully transferable interatomic potentials for large-scale computer simulations of simple metal oxides: Application to MgO

    Physical Review B - Condensed Matter and Materials Physics, Vol. 70, Núm. 24, pp. 1-6

2003

  1. Ewald summation of electrostatic multipole interactions up to the quadrupolar level

    Journal of Chemical Physics, Vol. 119, Núm. 14, pp. 7471-7483

  2. Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO

    Journal of Chemical Physics, Vol. 118, Núm. 13, pp. 5704-5717

  3. Multipoles and interaction potentials in ionic materials from planewave-DFT calculations

    Faraday Discussions, Vol. 124, pp. 171-184

  4. Oxide potentials from ab initio molecular dynamics: An assessment of their transferability

    Journal of Chemical Physics, Vol. 118, Núm. 13, pp. 5718-5728

2002

  1. A transferable interatomic potential for MgO from ab initio molecular dynamics

    Chemical Physics Letters, Vol. 356, Núm. 5-6, pp. 437-444

  2. Lattice distortions induced by As3+, Sb3+, and Bi3+ substitutional impurities in KCl: An embedded cluster study

    Journal of Physical Chemistry B, Vol. 106, Núm. 28, pp. 6991-6996

  3. Molecular dynamics simulations of the liquid-vapor interface of a molten salt. III. Size asymmetry effects and binary mixtures

    Journal of Chemical Physics, Vol. 117, Núm. 16, pp. 7659-7668

  4. Quantum mechanical study of the lattice distortions induced by aliovalent Pb2+ impurities in alkali halides

    Physica Status Solidi (B) Basic Research, Vol. 229, Núm. 3, pp. 1335-1347

2001

  1. An ab initio study of the lattice distortions induced by nonisovalent Ge2+ Sn2+ and Pb2+ substitutional impurites in crystalline NaCl

    Journal of Chemical Physics, Vol. 114, Núm. 12, pp. 5256-5263