Publicaciones en colaboración con investigadores/as de Estación Experimental del Zaidín (41)

2010

  1. Density functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates

    American Mineralogist, Vol. 95, Núm. 2-3, pp. 209-220

  2. Density functional theory and monte carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates

    American Mineralogist, Vol. 95, Núm. 4, pp. 209-220

  3. High-pressure behavior of 2M1muscovite

    American Mineralogist, Vol. 95, Núm. 2-3, pp. 249-259

2009

  1. Crystal structure and hydroxyl group vibrational frequencies of phyllosilicates by DFT methods

    Journal of Molecular Structure: THEOCHEM, Vol. 912, Núm. 1-3, pp. 82-87

  2. Theoretical study of the adsorption of 2-nitro-1-propanol on smectite surface models

    Journal of Molecular Structure: THEOCHEM, Vol. 912, Núm. 1-3, pp. 95-104

2008

  1. DFT calculation of crystallographic properties of dioctahedral 2:1 phyllosilicates

    Clay Minerals, Vol. 43, Núm. 3, pp. 351-361

  2. DFT research on the dehydroxylation reaction of pyrophyllite 1. First-principle molecular dynamics simulations

    Journal of Physical Chemistry B, Vol. 112, Núm. 23, pp. 7051-7060

  3. DFT research on the dehydroxylation reaction of pyrophyllite 2. Characterization of reactants, intermediates, and transition states along the reaction path

    Journal of Physical Chemistry A, Vol. 112, Núm. 28, pp. 6373-6383

  4. Dehydroxylation mechanisms in Al3+/Fe3+ dioctahedral phyllosilicates by quantum mechanical methods with cluster models

    Geochimica et Cosmochimica Acta, Vol. 72, Núm. 16, pp. 3929-3938

  5. Quantum chemistry and computational kinetics of the reaction between OH radicals and formaldehyde adsorbed on small silica aerosol models

    Journal of Physical Chemistry C, Vol. 112, Núm. 12, pp. 4590-4600

2006

  1. DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2:1 phyllosilicates

    Physics and Chemistry of Minerals, Vol. 33, Núm. 10, pp. 655-666

2005

  1. Quantum mechanical calculations of trans-vacant and cis-vacant polymorphism in dioctahedral 2:1 phyllosilicates

    American Mineralogist, Vol. 90, Núm. 11-12, pp. 1827-1834

2004

  1. A computational investigation of the Al/Fe/Mg order-disorder behavior in the dioctahedral sheet of phyllosilicates

    American Mineralogist, Vol. 89, Núm. 1, pp. 164-175

  2. Crystallographic properties of the calcium phosphate mineral, brushite, by means of First Principles calculations

    American Mineralogist, Vol. 89, Núm. 2-3, pp. 307-313

  3. Effect of the tetrahedral charge on the order-disorder of the cation distribution in the octahedral sheet of smectites and illites by computational methods

    Clays and Clay Minerals, Vol. 52, Núm. 3, pp. 357-374

  4. Hydrogen bonding and vibrational properties of hydroxy groups in the crystal lattice of dioctahedral clay minerals by means of first principles calculations

    Physics and Chemistry of Minerals, Vol. 31, Núm. 8, pp. 475-486

  5. Pyrophyllite dehydroxylation process by First Principles calculations

    American Mineralogist, Vol. 89, Núm. 7, pp. 1092-1100

2003

  1. Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite

    Physics and Chemistry of Minerals, Vol. 30, Núm. 5, pp. 293-304

  2. Monte Carlo simulations of ordering of Al, Fe, and Mg cations in the octahedral sheet of smectites and illites

    American Mineralogist, Vol. 88, Núm. 7, pp. 1033-1045

  3. Octahedral cation ordering of illite and smectite. Theoretical exchange potential determination and Monte Carlo simulations

    Physics and Chemistry of Minerals, Vol. 30, Núm. 6, pp. 382-392