Publications by the researcher in collaboration with Manuela Merchán (7)

2013

  1. 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

  2. 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

2011

  1. 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. DNA nucleobase properties and photoreactivity: Modeling environmental effects

    Pure and Applied Chemistry

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

  2. 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