QCEXVAL

QCEXVAL publications in 2012:

• “Calculation of Excited States: Molecular Photophysics and Photochemistry on Display”
  L. Serrano-Andrés and J. J. Serrano-Pérez
  In: “Handbook of Computational Chemistry”
  Springer-Verlag, Berlin, Heidelberg, pp. 483-560 (2012)
• “On the Photophysics and Photochemistry of the Water Dimer”
  J. Segarra-Martí, D. Roca-Sanjuán, M. Merchán, and R. Lindh
  The Journal of Chemical Physics, 137, 244309 (2012)
• “On the N₁-H and N₃-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study”
  I. González-Ramírez, J. Segarra-Martí, L. Serrano-Andrés, M. Merchán, M. Rubio, and D. Roca-Sanjuán
  The Journal of Chemical Theory and Computation, 8, 2769-2776 (2012)
• “Ab initio determination of the ionization potentials of water clusters (H₂O)(n) (n=2-6)”
  J. Segarra-Martí, M. Merchán, and D. Roca-Sanjuán
  The Journal of Chemical Physics, 136, 244306 (2012)
• “Progress and Challenges in the Calculation of Electronic Excited States”
  L. González, D. Escudero, and L. Serrano-Andrés
  ChemPhysChem, 13, 28-51 (2012)
• “On the Deactivation Mechanisms of Adenine-Thymine Base Pair”
  J. P. Gobbo, V. Sauri, D. Roca-Sanjuán, L. Serrano-Andrés, M. Merchán, and A. C. Borin
  The Journal of Physical Chemistry B, 116, 4089-4097 (2012)
• “Distinct Photophysics of the Isomers of B₁₈H₂₂ Explained”
  M. G. S. Londesborough, D. Hnyk, J. Bould, L. Serrano-Andrés, V. Sauri, J. M. Oliva, P. Kubát, T. Polívka, and K. Lang
  Inorganic Chemistry, 51, 1471-1479 (2012)

QCEXVAL publications in 2011:

• “Essential on the Photophysics and Photochemistry of the lndole Chromophore by Using a Totally Unconstrained Theoretical Approach”
  A. Giussani, M. Merchán, D. Roca-Sanjuán, and R. Lindh
  Journal of Chemical Theory and Computation, 7, 4088-4096 (2011)
• “Two- and three-state conical intersections in the electron capture dissociation of disulfides: The importance of multireference calculations”
  J. A. Gámez, L. Serrano-Andrés, and M. Yáñez
  International Journal of Quantum Chemistry, 111, 3416-3323 (2011)
• “On the role of the triplet state in the cis/trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore”
  R. González-Luque, G. Olaso-González, M. Merchán, P. B. Coto, L. Serrano-Andrés, and M. Garavelli
  International Journal of Quantum Chemistry, 111, 3431-3437 (2011)
• “On the Relaxation Mechanisms of 6-Azauracil”
  J. P. Gobbo, A. C. Borin, and L. Serrano-Andrés
  The Journal of Physical Chemistry, 115, 6243-6251 (2011)
• “Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study”
  V. Sauri, L. Serrano-Andrés, A. R. M. Shahi, L. Gagliardi, S. Vancoille, and K. Pierloot
  Journal of Chemical Theory and Computation, 7, 153-168 (2011)
• “On the Photoproduction of DNA/RNA Cyclobutane Pyrimidine Dimers”
  I. González-Ramírez, D. Roca-Sanjuán, T. Climent, J. J. Serrano-Pérez, M. Merchán, and L. Serrano-Andrés
  Theoretical Chemistry Accounts, 128, 705-711 (2011)
• “A distance-dependent parameterization of the extended Hubbard model for conjugated and aromatic hydrocarbons derived from stretched ethene”
  T. G. Schmalz, L. Serrano-Andrés, V. Sauri, M. Merchán, and J. M. Oliva
  The Journal of Chemical Physics, 135, 194103 (2011)
• “Intramolecular charge transfer and dual fluorescence of 4-(dimethylamino)benzonitrile: ultrafast branching followed by a two-fold decay mechanism”
  P. B. Coto, L. Serrano-Andrés, T. Gustavsson, T. Fujiwara, and E. C. Lim
  Physical Chemistry Chemical Physics, 13, 15182-15188 (2011)
• “Organic Spectroscopy Under Björn O. Roos”
  L. Serrano-Andrés
  International Journal of Quantum Chemistry, 111, 3284-3290 (2011)
• “In Remembrance of Dr. Luis Serrano-Andrés”
  M. Merchán
  International Journal of Quantum Chemistry, 111, 3261-3262 (2011)
• “Molecular Basis of the Phototherapy of Furocoumarins: A Theoretical Study”.
  L. Serrano-Andrés and J. J. Serrano-Pérez.
  In: “Psoriasis: Causes, Diagnosis and Treatment”.
  Ed. J. A. Carrasco. Nova Science Publishers (2011), pp. 1-61
• “Recent Trends in Computational Photochemistry”.
  L. Serrano-Andrés, D. Roca-Sanjuán, and G. Olaso-González,
  In: “Photochemistry”. Series: Specialist Periodical Reports, Vol. 38, pp. 10-36,
  Ed. A. Albini, Royal Society, London (2011)

QCEXVAL publications in 2010:

• “On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe₂F”
  A. Avramopoulos, L. Serrano-Andrés, J. Li, and G. Papadopoulos
  Journal of Chemical Theory and Computation, 6, 3365-3372 (2010)
• “MOLCAS 7: The Next Generation” .
  F. Aquilante, L. De Vico, N. Ferré, G. Ghigo, P-.A. Malmqvist, T. Pedersen, M. Pitonak, M. Reiher, B. O. Roos, L. Serrano-Andrés, M. Urban, V. Veryazov, and R. Lindh,
  Journal of Computational Chemistry, 31, 224-247 (2010)
  Article Selected as Journal Cover
• “Modeling Hole Transfer in DNA. II. Molecular Basis of Charge Transport in the DNA Chain”
  D. Roca-Sanjuán, G. Olaso-González, P. B. Coto, M. Merchán, and L. Serrano-Andrés
  Theoretical Chemistry Accounts, 126, 177-183 (2010)
• “Electron Capture Activation of the Disulfide Bond. The Role of Asymmetry and Electronegativity”
  J. A. Gámez, M. Yáñez, and L. Serrano-Andrés
  Physical Chemistry Chemical Physics, 12, 1042-1050 (2010)
• “Ultrafast Decay of the Excited Singlet States of Thioxanthone by Internal Conversion and Intersystem Crossing”
  G. Angulo, J. Grilj, E. Vauthey, L. Serrano-Andrés, O. Rubio-Pons, and P. Jacques
  ChemPhysChem, 11, 480-488 (2010)
• “Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies”
  J. Boström, M. G. Delcey, F. Aquilante, L. Serrano-Andrés, T. B. Pedersen, and R. Lindh
  Journal of Chemical Theory and Computation,6, 747-754 (2010)
• “Photophysics and Photostability of Adenine in Aqueous Solution: A Theoretical Study”.
  V. Ludwig, Z. M. Da Costa, M. S. Do Amaral, A. C. Borin, S. Canuto, and L. Serrano-Andrés,
  Chemical Physics Letters, 492, 164-169 (2010)
• “Singlet-Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces”.
  R. González-Luque, T. Climent, I. González-Ramírez, M. Merchán, and L. Serrano-Andrés,
  Journal of Chemical Theory and Computation, 6, 2103-2114 (2010)
• “Cyclobutane Pyrimidine Photodimerization of DNA/RNA Nucleobases in the Triplet State”.
  T. Climent, I. González-Ramírez, R. González-Luque, M. Merchán, and L. Serrano-Andrés,
  The Journal of Physical Chemistry Letters, 1, 2072-2076 (2010)
• “Thioxanthone: On the Shape of the First Absorption Band”.
  V. Rai-Constapel, M. Kleinschmidt, S. Salzmann, L. Serrano-Andrés, and C. M. Marian,
  Physical Chemistry Chemical Physics, 12, 9320-9327 (2010)
• “Asymmetry and Non-Adiabaticity in Fragmentation of Disulfide Bonds upon Electron Capture”.
  J. A. Gámez, L. Serrano-Andrés, and M. Yáñez
  ChemPhysChem, 11, 2530-2538 (2010)
• “Energy Landscapes in Diexo and Endo,Exo Isomers Derived from Li₂B₁₂H₁₂“.
  J. M. Oliva, A. Fernández-Barbero, L. Serrano-Andrés, M. Canle-L., J. A. Santaballa, and M. I. Fernández
  Chemical Physics Letters, 497, 172-177 (2010)
• “Theoretical Investigations of the IR Spectroscopy of Ni (C₂S₂H₂)₂. A Case Study of the P_VMWCI₂ Algorithm Including Anharmonic Effects”.
  D. Bégué, P. Labéguerie, D. Y. Zhang-Negrerie, A. Avramopoulos, L. Serrano-Andrés, and M. Papadopoulos
  Physical Chemistry Chemical Physics, 12, 13746-13751 (2010)

QCEXVAL publications in 2009:

• “Are the Five Natural DNA/RNA Base Monomers a Good Choice from Natural Selection? A Photochemical Perspective”.
  L. Serrano-Andrés and M. Merchán
  Journal of Photochemistry and Photobiology C: Photochemistry Reviews, 10, 21-32 (2009)
• “The Role of Adenine Excimers in the Photophysics of Oligonucleotides”.
  G. Olaso-González, M. Merchán, and L. Serrano-Andrés
  Journal of the American Chemical Society, 131, 4368-4677 (2009)
• “Electrostatic Control of the Photoisomerization Efficiency and Optical Properties in Visual Pigments: on the Role of Counterion Quenching”.
  G. Tomasello, G. Olaso-González, P. Altoè, M. Stenta, L. Serrano-Andrés, M. Merchán, G. Orlandi, A. Bottoni, and M. Garavelli
  Journal of the American Chemical Society, 131, 5172-5186 (2009)
• “Determination of the Electron-Detachment Energies of 2′-Deoxyguanosine 5′-Monophosphate Anion: Influence of the Conformation”.
  M. Rubio, D. Roca-Sanjuán, L. Serrano-Andrés, and M. Merchán
  The Journal of Physical Chemistry B, 113, 2451-2457 (2009)
• “The Role of Pyrimidine Nucleobases Excimers in DNA Photoreactivity”.
  I. González-Ramírez, T. Climent, J. J. Serrano-Pérez, R. González-Luque, M. Merchán, and L. Serrano-Andrés
  Pure & Applied Chemistry, 81, 1695-1705 (2009)
• “DNA Nucleobases Properties and Photoreactivity: Modeling Environmental Effects”.
  D. Roca-Sanjuán, Gloria Olaso-González, M. Rubio, P. B. Coto, M. Merchán, N. Ferré, V. Ludwig, and L. Serrano-Andrés
  Pure & Applied Chemistry, 81, 743-754 (2009)
• “Design of Carborane Molecular Architectures with Electronic Strucuture Calculations: From Endohedral and Polyradical Systems to Multidimensional Networks”.
  J. M. Oliva, D. Klein, P. v. R. Schleyer, and L. Serrano-Andrés,
  Pure & Applied Chemistry, 81, 719-729 (2009)
• “On the Electronic Structure of a Dianion, a Radical Anion, and a Neutral Biradical Carborane Dimer” .
  J M. Oliva, L. Serrano-Andrés, Z. Havlas, and J. Michl,
  Journal of Molecular Structrure, Theochem, 912, 13-20 (2009)
• “Singlet Oxygen Generation in PUVA Therapy Studied using Electronic Structure Calculations”.
  J. J. Serrano-Pérez, G. Olaso-González, M. Merchán, and L. Serrano-Andrés,
  Chemical Physics, 360, 85-96 (2009)
• “Deciphering Intrinsic Deactivation/Isomerization Routes in a Phytochrome Chromophore Model”.
  P. Altoè, T. Climent, G. De Fusco, M. Stenta, A. Botoni, L. Serrano-Andrés, M. Merchán, G. Orlandi, and M. Garavelli,
  The Journal of Physical Chemistry B, 113, 15067-15073 (2009)
  Article Selected as Journal Cover
• “Do Fluorescence and Transient Absorption Probe the Same Intramolecular Charge Transfer State of 4-(Dimethylamino)benzonitrile?”.
  T. Gustavsson, P. B. Coto, L. Serrano-Andrés, T. Fujiwara, and E. C. Lim,
  Journal of Chemical Physics, 131, 031101 (2009)
  Article Selected as Journal Cover
• “Linear and Nonlinear Optical Properties of a Series of Ni-dithiolene Derivatives”.
  L. Serrano-Andrés, A. Avramopoulos, J. Li, P. Labéguerie, D. Bégué, V. Kellö, and M. G. Papadopoulos,
  Journal of Chemical Physics. 131, 134312 (2009)
• “Towards 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”.
  P. B. Coto, D. Roca-Sanjuán, L. Serrano-Andrés, A. M. Pendás. S. Martí, and J. Andrés,
  Journal of Chemical Theory and Computation, 5, 3032-3038 (2009)
• “Photophysics of 1-Aminonaphthalene: a Theoretical and Time-Resolved Experimental Study”.
  R. Montero, A. Longarte, Á. Peralta-Conde, F. Castaño, I. González-Ramírez, A. Giussani, L. Serrano-Andrés, and M. Merchán,
  Journal of Physical Chemistry A, 113, 13509-13518 (2009)
• “Design of Carborane Molecular Architectures with Electronic Structure Calculations”.
  J. M. Oliva, L. Serrano-Andrés, D. J. Klein, P. v. R. Schleyer, and J. Michl,
  International Journal of Photoenergy, 2009, 292393 (2009)

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)

QCEXVAL publications in 2007:

• “Linear and Nonlinear Optical Properties of Some Organo-Xenon Derivatives”.
  A. Avramopoulos, L. Serrano-Andrés, J. Li, H. Reis, and M. G. Papadopoulos,
  Journal of Chemical Physics. 127, 214102 (2007)
• “Bioexcimers as Precursors of Charge Transfer and Reactivity in Photobiology”.
  L. Serrano-Andrés, M. Merchán, D. Roca-Sanjuán, G. Olaso-González, and M. Rubio
  AIP Conference Proceedings. 963, 526-532 (2007)
• “Ultrafast Electron Transfer in Photosynthesis: Reduced Pheophytin and Quinone Interaction Mediated by Conical Intersections”.
  G. Olaso-González, M. Merchán, and L. Serrano-Andrés
  AIP Conference Proceedings. 963, 706-709 (2007)
• “Toward an Understanding of the Spectral Tuning in Rhodopsin”.
  G. Olaso-González, G. Tomasello, P. Altoe, M. Stenta, L. Serrano-Andrés, M. Merchán, and M. Garavelli
  AIP Conference Proceedings. 963, 710-712 (2007)
• “Retinal Photoisomerization in Rhodopsin: Electrostatic and Steric Catalysis”.
  G. Tomasello, P. Altoe, G. Olaso-González, M. Garavelli, and G. Orlandi
  AIP Conference Proceedings. 963, 727-730 (2007)
• “MOLCAS 7.0. A Quantum Chemistry Package”.
  K. Andersson, F. Aquilante, M. Barysz, E. Bednarz, A. Bernhardsson, M. R .A. Blomberg, Y. Carissan, D. L. Cooper, M. Cossi, A. Devarajan, L. De Vico, N. Ferré, M. P. Fülscher, A. Gaenko, L. Gagliardi, G. Ghigo, C. de Graaf, B. A. Hess, D. Hagberg, A. Holt, G. Karlström, J. W. Krogh, R. Lindh, P.-A. Malmqvist, T. Nakajima, P. Neogrády, J. Olsen, T. B. Pedersen, J. Raab, M. Reiher, B. O. Roos, U. Ryde, B. Schimmelpfennig, M. Schütz, L. Seijo, L. Serrano-Andrés, P. E. M. Siegbahn, J. Stalring, T. Thorsteinsson, V. Veryazov, P.-O. Widmark, and A. Wolf.,
  University of Lund, Lund, Sweden. (2007)
• “On the Intrinsic Population of the Lowest Triplet State of Thymine”.
  J. J. Serrano-Pérez, R. González-Luque, M. Merchán, and L. Serrano-Andrés,
  Journal of Physical Chemistry B. 111, 11880-11883 (2007)
• “Ultrafast Electron Transfer in Photosynthesis: Reduced Pheophytin and Quinone Interaction Mediated by Conical Intersections”.
  G. Olaso-González, M. Merchán, and L. Serrano-Andrés
  Photosynthesis Research. 91, 199-199 PS548 (2007)
• “What is the Limit of Atom Encapsulation for Icosahedral Carboranes?”.
  V. Manero, J. M. Oliva, L. Serrano-Andrés, and D. J. Klein
  Journal of Chemical Theory and Computation. 3, 1399-1404 (2007)
• “On the Intrinsic Population of the Lowest Triplet State of Uracil”.
  T. Climent, R. González-Luque, M. Merchán, and L. Serrano-Andrés,
  Chemical Physics Letters. 441, 327-331 (2007)
• “Hydrogen transfer versus Proton Transfer in 7-Hydroxyquinoline (NH₃) ₃. A CASSCF/CASPT2 Study”
  A. Fernández-Ramos, E. Martínez-Núñez, S. A. Vázquez, M. A. Ríos, C. Estévez, M. Merchán, and L. Serrano-Andrés
  Journal of the Physical Chemistry A. 111, 5907-5912 (2007)
• About the Intrinsic Photochemical Properties of the 11-cis Retinal Chromophore: Computational Clues for a Trap State and a Lever Effect in Rhodopsin Catalysis”.
  A. Cembran, R. González-Luque, L. Serrano-Andrés, M. Merchán, and M. Garavelli
  Theoretical Chemistry Accounts. 118, 173-183 (2007)
• “Quantum Chemical Study on the Population of the Lowest Triplet State of Psoralen”.
  J. J. Serrano-Pérez, M. Merchán, and L. Serrano-Andrés
  Chemical Physics Letters. 434, 107-110 (2007)

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)

QCEXVAL publications in 2005:

• “Ab Initio Methods for Excited States”.
  M. Merchán and L. Serrano-Andrés,
  In:“Computational Photochemistry”.
  Ed. M. Olivucci, Elsevier, Amsterdam (2005) Vol. 16, pp. 35-91.
• “Computation of Conical Intersections by Using Perturbation Techniques”.
  L. Serrano-Andrés, M. Merchán, and R. Lindh,
  Journal of Chemical Physics, 122, 104107-1-10 (2005)
• “Triplet-State Formation Along the Ultrafast Decay of Excited Singlet Cytosine”.
  M. Merchán, L. Serrano-Andrés, M. A. Robb, and L. Blancafort
  Journal of the American Chemical Society, 127, 1820-1825 (2005)
• “On the Low-lying Excited States of sym-Triazine-Based Herbicides”.
  J. M. Oliva, M. E. D. G. Azenha, H. D. Burrows, R. Coimbra, J. S. Seixas de Melo, M. Canle L., M. I. Fernández, J. A. Santaballa, and L. Serrano-Andrés
  ChemPhysChem, 6, 306-314 (2005)
• “Quantum Chemistry of the Excited State: 2005 Overview”.
  L. Serrano-Andrés and M. Merchán
  Journal of Molecular Structure, Theochem, 729, 99-108 (2005)
• “Theoretical study of the electronic excited states of tetracyanoethylene and its radical anion”.
  B. Milián, R. Pou-Amérigo, M. Merchán, and E. Ortí
  ChemPhysChem, 6, 503-510 (2005)
• “A Theoretical Study on the Low-lying Excited States of 2,2′:5′,2”-Terthiophene and 2,2′:5′,2”:5”,2”’- Quaterthiophene”.
  M. Rubio, M. Merchán, and E. Ortí
  ChemPhysChem, 6, 1357-1368 (2005)
• “Structure, Spectroscopy, and Spectral Tuning of the Gas-phase Retinal Chromophore: The Beta-Ionone ‘Handle’ and Alkyl Group Effect”.
  A. Cembran, R. González-Luque, P. Altoe, M. Merchán, F. Bernardi, M. Olivucci, and M. Garavelli
  Journal of Physical Chemistry A, 109, 6597-6605 (2005)

QCEXVAL publications in 2004:

• “Spectroscopy: Applications”.
  L. Serrano-Andrés and M. Merchán
  “Encyclopedia of Computational Chemistry”. Eds. P. v. R. Schleyer, W. L. Jorgensen, H. F. Schaeffer III, P. R. Schreiner, W. Thiel, and R. Glen, Wiley, Chichester (2004)

• “Vida y Luz: Una Perspectiva Químico-Cuántica”.
  L. Serrano-Andrés and M. Merchán
  Anales de Química, 100 (3), 16-31 (2004)

• “A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from pi,pi* triplet donors to 1,3,5,7- cyclooctatetraene”
  L. M. Frutos, O. Castaño, J. L. Andrés, M. Merchán, and A. U. M. Acuña
  Journal of Chemical Physics, 120, 1208-1216 (2004)
• “Multiconfigurational Second-Order Perturbation Study of the Decomposition of the Radical Anion of Nitromethane”
  J. F. Arenas, J. C. Otero, D. Peláez, J. Soto, and L. Serrano-Andrés
  Journal of Chemical Physics, 121, 4127-4132 (2004)
• “MOLCAS as a Development Platform for Quantum Chemical Applications”
  V. Veryazov, P. -O. Widmark, L. Serrano-Andrés, R. Lindh, and B. O. Roos
  International Journal of Quantum Chemistry, 100, 626-635 (2004)
• “MOLCAS Version 6.0. A quantum chemistry package”.
  K. Andersson, M. Baryz, A. Bernhardsson, M. R. A. Blomberg, Y. Carissan, D. L. Cooper, M. Cossi, M. P. Fülscher, L. Gagliardi, C. de Graaf, B. Hess, G. Karlström, J. Krogh, R. Lindh, P.-A. Malmqvist, T. Nakajima, J. Olsen, J. Raab, B. O. Roos, B. Schimmelpfennig, M. Schütz, L. Seijo, L. Serrano-Andrés, P. E. Siegbahn, J. Stalring, T. Thorsteinsson, V. Veryazov, and P.-O. Widmark, “MOLCAS Version 6.0. Tutorials and Examples”.
  L. Serrano-Andrés and N. W. Moriarty,
  Dept. of Theor. Chem., Univ. of Lund, P.O.B. 124, S-221 00 Lund, Sweden, 2004

QCEXVAL publications in 2003:

• “Ultrafast Internal Conversion of Excited Cytosine via the Lowest pipi* Electronic Singlet State”
  M. Merchán and L. Serrano-Andrés
  Journal of the American Chemical Society, 125, 8108-8109 (2003)
• “Theoretical determination of the singlet -> singlet and singlet -> triplet electronic spectra, lowest ionization potentials, and electron affinity of cyclooctatetraene”
  L. M. Frutos, O. Castaño, and M. Merchán
  Journal of Physical Chemistry A, 107, 5472-5478 (2003)
• “Theoretical analysis of the excited states in maleimide”
  T. Climent, R. González-Luque, and M. Merchán
  Journal of Physical Chemistry A, 107, 6995-7003 (2003)
• “A Theoretical Analysis of the Excited States in 2-Benzoylthiophene”
  R. González-Luque, M. Merchán, M. Rubio, L. Serrano-Andrés, B. O. Roos, and M. A. Miranda
  Molecular Physics, 101, 1977-1982 (2003)
• “The Electronic Spectra of Aryl Olefines: A Theoretical Study of Phenylacetylene”
  L. Serrano-Andrés, M. Merchán, and M. Jablonski
  Journal of Chemical Physics, 119, 4294-4304 (2003)
• “Theoretical Characterization of the Absorption Spectrum of Phenanthrene and its Cation”
  R. González-Luque, L. Serrano-Andrés, M. Merchán, and M. P. Fülsher
  Theoretical Chemistry Accounts, 110, 224-232 (2003)
• “Theoretical Absorption and Emission Spectra of 1H- and 2H- Benzotriazole”
  A. C. Borin, L. Serrano-Andrés, V. Ludwig, and S. Canuto
  Physical Chemistry Chemical Physics, 5, 5001-5009 (2003)
• “An ab initio study on the mechanism of the atmospheric reaction NH2+O-3 -> H2NO+O-2”
  J. Peiró-García, I. Nebot-Gil, and M. Merchán
  ChemPhysChem, 4, 366-372 (2003)
• “The low-lying excited states of 2,2 ‘-bithiophene: A theoretical analysis”
  M. Rubio, M. Merchán, R. Pou-Amérigo, and E. Ortí
  ChemPhysChem, 4, 1308-1315 (2003)