Publicaciones en colaboración con investigadores/as de Universitat de València (17)

2014

  1. A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 46, pp. 25642-25648

2013

  1. Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach

    Chemistry - A European Journal, Vol. 19, Núm. 42, pp. 14304-14315

  2. Proton/hydrogen transfer mechanisms in the guanine-cytosine base pair: Photostability and tautomerism

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 1, pp. 481-496

  3. Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: A fingerprint of π-stacked water

    Molecular Physics, Vol. 111, Núm. 9-11, pp. 1308-1315

2012

  1. Experimental evidence for quantum interference and vibrationally induced decoherence in single-molecule junctions

    Physical Review Letters, Vol. 109, Núm. 5

2011

  1. Intramolecular charge transfer and dual fluorescence of 4-(dimethylamino)benzonitrile: Ultrafast branching followed by a two-fold decay mechanism

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 33, pp. 15182-15188

  2. On the role of the triplet state in the cis/trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore

    International Journal of Quantum Chemistry, Vol. 111, Núm. 13, pp. 3431-3437

2010

  1. Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain

    Theoretical Chemistry Accounts, Vol. 126, Núm. 3, pp. 177-183

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. DNA nucleobase properties and photoreactivity: Modeling environmental effects

    Pure and Applied Chemistry

  3. Do fluorescence and transient absorption probe the same intramolecular charge transfer state of 4-(dimethylamino)benzonitrile?

    Journal of Chemical Physics, Vol. 131, Núm. 3

  4. 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. Effect of opsin on the shape of the potential energy surfaces at the conical intersection of the Rhodopsin chromophore

    Chemical Physics, Vol. 347, Núm. 1-3, pp. 483-491

  2. 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

  3. Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin

    Journal of the American Chemical Society, Vol. 130, Núm. 11, pp. 3382-3388

  4. Theoretical insight into the intrinsic ultrafast formation of cyclobutane pyrimidine dimers in UV-irradiated DNA: Thymine versus cytosine

    Journal of Physical Chemistry B, Vol. 112, Núm. 45, pp. 14096-14098

2002

  1. Water-assisted alkaline hydrolysis of monobactams: A theoretical study

    Chemistry - A European Journal, Vol. 8, Núm. 4, pp. 859-867