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  • Open Access English
    Authors: 
    Regla Ayala; José M. Martínez; Rafael R. Pappalardo; Enrique Sánchez Marcos;
    Publisher: American Institute of Physics (AIP)
    Country: Spain

    The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The model adopted is the mobile charge densities in harmonic oscillator that allows for a flexible and polarizable character of the interacting particles...

  • Open Access English
    Authors: 
    Regla Ayala; José M. Martínez; Rafael R. Pappalardo; Enrique Sánchez Marcos;
    Publisher: American Institute of Physics (AIP)
    Country: Spain

    The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of [ X(H2O)n ]- clusters is defined as the differen...

  • Open Access
    Authors: 
    Jesús Chaboy; Adela Muñoz-Páez; Flora Carrera; Patrick J. Merkling; Enrique Sánchez Marcos;
    Publisher: American Physical Society (APS)
    Country: Spain

    This work reports a theoretical study of the x-ray absorption near-edge structure spectra at the Cu K edge in several Cu(II) complexes with N -coordinating ligands showing a square-planar arrangement around metal cation. It is shown that single-channel multiple-scatteri...

  • Open Access English
    Authors: 
    Jesús Chaboy; Adela Muñoz-Páez; Patrick J. Merkling; Enrique Sánchez Marcos;
    Publisher: American Institute of Physics Publising LLC
    Country: Spain

    The long elusive structure of Cu(II) hydrate in aqueous solutions, classically described as a Jahn-Teller distorted octahedron and recently proposed to be a fivefold coordination structure [Pasquarello et al., Science 291, 856 (2001)], has been probed with x-ray-absorpt...