Publicaciones en colaboración con investigadores/as de Pierre and Marie Curie University (18)

2016

  1. A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?

    Theoretical Chemistry Accounts, Vol. 135, Núm. 10

  2. Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure

    Materials, Vol. 9, Núm. 9

2015

  1. From ELF to compressibility in solids

    International Journal of Molecular Sciences, Vol. 16, Núm. 4, pp. 8151-8167

  2. Guest-host interactions in gas clathrate hydrates under pressure

    High Pressure Research, Vol. 35, Núm. 1, pp. 49-56

2012

  1. Bonding changes along solid-solid phase transitions using the electron localization function approach

    Modern Charge-Density Analysis (Springer Netherlands), pp. 625-658

  2. Ionic interactions: Comparative topological approach

    Computational and Theoretical Chemistry, Vol. 998, pp. 193-201

  3. Local pressures in Zn chalcogenide polymorphs

    EPL, Vol. 98, Núm. 5

  4. Revealing non-covalent interactions in solids: NCI plots revisited

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 35, pp. 12165-12172

2009

  1. A quantum chemical interpretation of compressibility in solids

    Journal of Chemical Theory and Computation, Vol. 5, Núm. 8, pp. 2108-2114

  2. Bases for understanding polymerization under pressure: The practical case of CO2

    Journal of Physical Chemistry B, Vol. 113, Núm. 4, pp. 1068-1073

  3. Computation of local and global properties of the electron localization function topology in crystals

    Journal of Chemical Theory and Computation, Vol. 5, Núm. 1, pp. 164-173

  4. Theoretical investigation of the inversion parameter in Co3 - sAlsO4 (s = 0-3) spinel structures

    Solid State Ionics, Vol. 180, Núm. 14-16, pp. 1011-1016

2008

  1. Cation distributions on CoAl2O4 and Co 2AlO4 spinels: Pressure and temperature effects

    High Pressure Research

  2. Useful applications of the electron localization function in high-pressure crystal chemistry

    Journal of Physics and Chemistry of Solids, Vol. 69, Núm. 9, pp. 2204-2207

2006

  1. Periodic DFT study of the structural and electronic properties of bulk CoAl2O4 spinel

    Journal of Physical Chemistry B, Vol. 110, Núm. 2, pp. 988-995

2002

  1. Rigorous characterization of oxygen vacancies in ionic oxides

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 7, pp. 751031-751036

1998

  1. Reactivity of the 1-azavinylidene cluster [Ru3(μ-H)(μ-N=CPh2)(CO)10] with hydrogen, tertiary silanes and tertiary stannanes

    Journal of Organometallic Chemistry, Vol. 564, Núm. 1-2, pp. 201-207

1993

  1. Reactivity of Tertiary Silanes and Stannanes with an Edge-Bridged Triruthenium Carbonyl Cluster Complex

    Inorganic Chemistry