Publicaciones en las que colabora con Juan Andrés (8)

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

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