Publications in collaboration with researchers from 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. 860-869

  2. BeB2 nanostructures: A density functional study

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

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