List of QCEXVAL publications in 2006
- “Adenine and 2-Aminopurine: Paradigms of Modern Theoretical Photochemistry”.
L. Serrano-Andrés, M. Merchán, and A. C. Borin.
Proceedings of the National Academy of Sciences USA, 103, 8691-8696 (2006) - “A Three-State Model for the Photophysics of Adenine”.
L. Serrano-Andrés, M. Merchán, and A. C. Borin.
Chemistry. A European Journal, 12, 6559-6571 (2006) - “Determination of the Lowest-Energy Oxidation Site in Nucleotides: 2′-Deoxythymidine 5′-Monophosphate Anion”.
M. Rubio, D. Roca-Sanjuán, M. Merchán, and L. Serrano-Andrés.
Journal of Physical Chemistry B, 110, 10234-10235 (2006) - “A Theoretical Insight into the Photophysics of Psoralen”.
J. J. Serrano-Pérez, L. Serrano-Andrés, and M. Merchán,
Journal of Chemical Physics, 124, 124502-1-7 (2006) - “Ab Initio Determination of the Ionization Potentials of DNA and RNA Nucleobases”.
D. Roca-Sanjuán, M. Rubio, M. Merchán, and L. Serrano-Andrés.
Journal of Chemical Physics. 125, 084302-1-7 (2006) - “Theoretical CASPT2 Study of the Excited State Double Proton Transfer Reaction in the 7-Azaindole Dimer”.
L. Serrano-Andrés and M. Merchán,
Chemical Physics Letters, 418, 569-575 (2006) - “Theoretical Absorption and Emission Spectra of 2-Aminopurine in Vapor and in Water”.
A. C. Borin, L. Serrano-Andrés, V. Ludwig, K. Coutinho, and S. Canuto.
International Journal of Quantum Chemistry. 106, 2564-2577 (2006) - “A Computational Study of the Lowest Singlet and Triplet States of Neutral and Dianionic 1,2-Substituted Icosahedral and Octahedral o-Carboranes”.
J. M. Oliva and L. Serrano-Andrés,
Journal of Computational Chemistry, 27, 524-535 (2006) - “A Butterfly-like Motion as a Clue to the Photophysics of Thioxanthone”.
O. Rubio-Pons, L. Serrano-Andrés, D. Burget, and P. Jacques,
Journal of Photochemistry and Photobiology A: Chemistry, 179, 298-304 (2006) - “Is the CH2OH + O2–> CH2=O + HO2 Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism”.
V. M. Ramírez-Ramírez, L. Serrano-Andrés, and I. Nebot-Gil,
Theoretical Chemistry Accounts, 116, 637-640 (2006) - “Photochemical Window Mechanism for Atom Release in Carborane Endohedral Boxes: Theoretical Evidence”.
L. Serrano-Andrés and J. M. Oliva
Chemical Physics Letters, 432, 235-239 (2006) - “Propiedades Fotofísicas del Psoraleno”.
J. J. Serrano-Pérez, L. Serrano-Andrés, and M. Merchán,
Boletín del Grupo Español de Fotobiología. 19, 1-3 (2006) - “Ultrafast Electron Transfer in Photosynthesis: Reduced Pheophytin and Quinone Interaction Mediated by Conical Intersections”.
G. Olaso-González, M. Merchán, and L. Serrano-Andrés.
Journal of Physical Chemistry B, 110, 24734-24739 (2006) - “Theoretical Insight into the Spectroscopy and Photochemistry of Isoalloxazine, the Flavin Core Ring”.
T. Climent, R. González-Luque, M. Merchán, and L. Serrano-Andrés.
Journal of Physical Chemistry A, 110, 13584-13590 (2006) - “Toward the Understanding of DNA Fluorescence: The Singlet Excimer of Cytosine”.
G. Olaso-González, D. Roca-Sanjuán, L. Serrano-Andrés, and M. Merchán.
Journal of Chemical Physics, 125, 231102-1-4 (2006) - “Unified Model for the Ultrafast Decay of Pyrimidine Nucleobases”.
M. Merchán, R. González-Luque, T. Climent, L. Serrano-Andrés, E. Rodríguez, M. Reguero, and D. Peláez.
Journal of Physical Chemistry B, 110, 26471-26476 (2006)