Publicacións en colaboración con investigadores/as de Queen's University (36)

2013

  1. An Orbital Free ab initio Method: Applications to Liquid Metals and Clusters

    Recent Progress in Orbital-free Density Functional Theory (World Scientific Publishing Co.), pp. 55-145

2011

  1. Expanded fluid mercury in the metal-nonmetal transition range. An ab-initio MD study

    European Physical Journal: Special Topics, Vol. 196, Núm. 1, pp. 27-34

2009

  1. Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature

    Journal of Chemical Physics, Vol. 130, Núm. 19

  2. First-principles study of the layering at the free liquid Sn surface

    Physical Review B - Condensed Matter and Materials Physics, Vol. 80, Núm. 11

2008

  1. On the behavior of single-particle dynamic properties of liquid Hg and other metals

    Journal of Chemical Physics, Vol. 129, Núm. 17

2007

  1. Liquid-vapor interface in the Li-Na liquid alloy. An ab initio molecular dynamics study

    Journal of Non-Crystalline Solids, Vol. 353, Núm. 32-40, pp. 3560-3564

  2. Surface structure in simple liquid metals. A first principles simulation

    Journal of Non-Crystalline Solids, Vol. 353, Núm. 32-40, pp. 3555-3559

2006

  1. Pressure-induced structural and dynamical changes in liquid Si - An ab initio study

    Journal of Physics Condensed Matter, Vol. 18, Núm. 15, pp. 3591-3605

  2. Structural and dynamical properties of liquid Si: An Orbital-free molecular dynamics study

    Physical Review B - Condensed Matter and Materials Physics, Vol. 73, Núm. 6

  3. Surface structure in simple liquid metals: An orbital-free first-principles study

    Physical Review B - Condensed Matter and Materials Physics, Vol. 74, Núm. 1

2005

  1. Collective modes in liquid binary alloys. An ab initio molecular dynamics study of the LiMg and LiBa alloys

    Journal of Physics Condensed Matter, Vol. 17, Núm. 10, pp. 1429-1456

  2. Interplay between the ionic and electronic density profiles in liquid metal surfaces

    Journal of Chemical Physics, Vol. 123, Núm. 20

  3. Liquid-vapor interface in liquid binary alloys: An ab initio molecular dynamics study

    Physical Review Letters, Vol. 94, Núm. 7

2004

  1. Kohn-Sham ab initio molecular dynamics study of liquid A1 near melting

    Physical Review B - Condensed Matter and Materials Physics, Vol. 70, Núm. 13

  2. Microscopic dynamics in the liquid Li-Na alloy: An ab initio molecular dynamics study

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 69, Núm. 3 1

  3. Surface Structure of Liquid Li and Na: An ab initio Molecular Dynamics Study

    Physical Review Letters, Vol. 92, Núm. 8

2003

  1. Collective ionic dynamics in the liquid Na-Cs alloy: An ab initio molecular dynamics study

    Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Vol. 67, Núm. 4, pp. 14

  2. Collective ionic dynamics in the liquid Na-Cs alloy: An ab initio molecular dynamics study

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 67, Núm. 4 1, pp. 412041-4120414

  3. Dynamic structure in a molten binary alloy by ab initio molecular dynamics: Crossover from hydrodynamics to the microscopic regime

    Europhysics Letters, Vol. 62, Núm. 1, pp. 42-48

  4. Solution of Poisson's equation for finite systems using plane-wave methods

    Canadian Journal of Physics, Vol. 81, Núm. 10, pp. 1151-1164