Publicaciones en colaboración con investigadores/as de Universitat Jaume I (10)

2019

  1. Nine questions on energy decomposition analysis

    Journal of Computational Chemistry, Vol. 40, Núm. 26, pp. 2248-2283

2009

  1. A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: A case of two state reactivity

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 33, pp. 7189-7196

  2. Toward understanding the photochemistry of photoactive yellow protein: A CASPT2/CASSCF and quantum theory of atoms in molecules combined study of a model chromophore in vacuo

    Journal of Chemical Theory and Computation, Vol. 5, Núm. 11, pp. 3032-3038

2008

  1. Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

    Journal of Physical Chemistry B, Vol. 112, Núm. 24, pp. 7153-7156

2004

  1. Bonding and compressibility in molecular and polymeric phases of solid CO2

    Journal of Physics Condensed Matter

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

2001

  1. Quantum-mechanical analysis of the equation of state of anatase (formula presented)

    Physical Review B - Condensed Matter and Materials Physics, Vol. 64, Núm. 18

  2. Quantum-mechanical analysis of the equation of state of anatase TiO2

    Physical Review B - Condensed Matter and Materials Physics, Vol. 64, Núm. 18, pp. 1841131-1841139

1994

  1. Local relaxation effects in the crystal structure of vanadium-doped zircon. An ab initio perturbed ion calculation

    Journal of Physical Chemistry, Vol. 98, Núm. 32, pp. 7741-7744

1993

  1. Ab initio cluster-in-the-lattice description of vanadium-doped zircon. Analysis of the impurity centers V4+:ZrSiO4

    Journal of Physical Chemistry, Vol. 97, Núm. 11, pp. 2555-2559