List of QCEXVAL publications in 2008
- “A Three-State Model for the Photophysics of Guanine”.
L. Serrano-Andrés, M. Merchán, and A. C. Borin
Journal of the American Chemical Society. 130, 2473-2484 (2008) - “Photostability and Photoreactivity in Biomolecules: Quantum Chemistry of Nucleic Acid Base Monomers and Dimers”.
L. Serrano-Andrés and M. Merchán.
In: “Radiation Induced Molecular Phenomena in Nucleic Acid: A Comprehensive Theoretical and Experimental Analysis”.
Eds. M. K. Shukla and J. Leszczynski, Springer, The Netherlands, Chapter 16, pp 435-472 (2008) - “Excited States of the Water Molecule: Analysis of the Valence and Rydberg Character”.
M. Rubio, L. Serrano-Andrés, and M. Merchán
Journal of Chemical Physics , 128, 104305-1-12 (2008) - Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin”.
A. Strambi, P. B. Coto, L. M. Frutos, N. Ferré, and M. Olivucci
Journal of the American Chemical Society, 130, 3382-3388 (2008) - “Toroidal Electric Ring Currents and Magnetic Fields in Oriented Linear Molecules
Induced by Circularly Polarized Laser Pulses: Quantum Ab Initio Simulations for AlCl”.
I. Barth, J. Manz, and L. Serrano-Andrés
Chemical Physics, 347, 263-271 (2008) - “Photosensitization and Phototherapy with Furocoumarins: a Quantum Chemical Study”.
J. J. Serrano-Pérez, M. Merchán, and L. Serrano-Andrés
Chemical Physics, 347, 422-435 (2008) - “Effect of Opsin on the Shape of the Potential Energy Surface at the Conical Instersection of the Rhodopsin Chromophore”.
P. B. Coto, A. Strambi, and M. Olivucci
Chemical Physics, 347, 483-491 (2008) - “Modeling Hole Transfer in DNA: Low-lying Excited States of Oxidized Cytosine Homodimer and Cytosine-Adenine Heterodimer”.
D. Roca-Sanjuán, M. Merchán, and L. Serrano-Andrés
Chemical Physics, 349, 188-196 (2008) - “On the Effect of Radical Character, Substitution, and Atom Encapsulation on the Volume of Icosahedral (Car)boranes”
D. J. Klein, J. I. Burgos, L. Serrano-Andrés, and J. M. Oliva
Afinidad LXV, 533, 32-38 (2008) - “Origin of the Absorption Maxima of the Photoactive Yellow Protein resolved via ab initio Multiconfigurational Methods”.
P. B. Coto, S. Martí, M. Oliva, M. Olivucci, M. Merchán, and J. Andrés
Journal of Physical Chemistry B. 112, 7153-7156 (2008) - “Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers”.
D. Roca-Sanjuán, G. Olaso-González, I. González-Ramírez, L. Serrano-Andrés, and M. Merchán
Journal of the American Chemical Society. 130, 10768-10779 (2008) - “The Family of Furocoumarins: Looking For the Best Photosensitizer for Phototherapy”.
J. J. Serrano-Pérez, R. González-Luque, M. Merchán, and L. Serrano- Andrés
Journal of Photochemistry and Photobiology A: Chemistry. 199, 34-41 (2008) - “What Electronic Structures and Geometries of Carborane Mono- and ortho-, meta-, and para-Diradicals are Preferred?”.
L. Serrano-Andrés, D. Klein, P. v. R. Schleyer, and J. M. Oliva
Journal of Chemical Theory and Computation. 4, 1338-1347 (2008) - “Ab Initio Determination of the Electron Affinities of DNA and RNA Nucleobases”.
D. Roca-Sanjuán, M. Merchán, L. Serrano-Andrés, and M. Rubio
Journal of Chemical Physics. 129, 095104 (2008) - “2-Aminopurine Nonradiative Decay and Emission in Aqueous Solution: A Theoretical Study”.
V. Ludwig, M. S. Amaral, Z. M. Costa, A. C. Borin, S. Canuto, and L. Serrano-Andrés
Chemical Physics Letters. 463, 201-205 (2008) - “Nonadiabatic Orientation, Toroidal Current, and Induced Magnetic Field in BeO Molecules”.
I. Barth, L. Serrano-Andrés, and T. Seideman
Journal of Chemical Physics. 129, 164303-1,12 (2008) - “Photoreactivity of Furocoumarins and DNA in PUVA Therapy: Formation of Psoralen-Thymine Adducts”.
J. J. Serrano-Pérez, M. Merchán, and L. Serrano-Andrés
Journal of Physical Chemistry B. 112, 14002-14010 (2008) - “Theoretical Insight into the Intrinsic Ultrafast Formation of Cyclobutane Pyrimidine Dimers in UV-Irradiated DNA: Thymine versus Cytosine”.
J. J. Serrano-Pérez, I. González-Ramírez, P. B. Coto, M. Merchán, and L. Serrano-Andrés
Journal of Physical Chemistry B. 112, 14096-14098 (2008) - “Rydberg or Valence? The Long-Standing Question in the UV-Absorption Spectrum of 1,1′-Bicyclohexyliden”.
G. Pérez-Hernández, L. González, and L. Serrano-Andrés
ChemPhysChem. 9, 2544-2549 (2008)