Recent Publications

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• 2013
  
  
• "Investigations on the synthesis and chemiluminescence of novel 2-coumaranones"
  S. Schramm, D. Weiβ, I. Navizet, D. Roca-Sanjuán, H. Brandl, R. Beckert and H. Görls
  ARKIVOC, 174-188 (2013)
  
  
• "Towards the Understanding at the Molecular Level of the Structured-Water Absorption and Fluorescence Spectra: A Fingerprint of π-Stacked Water"
  J. Segarra-Martí, P. B. Coto, M. Rubio, D. Roca-Sanjuán, and M. Merchán
  Molecular Physics, accepted (2013)
  
  
• "Photoinduced Formation Mechanism of the Thymine-Thymine (6-4) Adduct"
  A. Giussani, L. Serrano-Andrés, M. Merchán, D. Roca-Sanjuán, and M. Garavelli
  The Journal of Physical Chemistry B, 117, 1999-2004 (2013)
  
  
• "Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?"
  I. Navizet, D. Roca-Sanjuán, L. Yue, Y.-J. Liu, N. Ferré, and R. Lindh
  Photochemistry and Photobiology, 89, 319-325 (2013)
  
  
• "Proton/Hydrogen Transfer Mechanisms in the Guanine–Cytosine Base Pair: Photostability and Tautomerism"
  V. Sauri, J. P. Gobbo, J. J. Serrano-Pérez, M. Lundberg, P. B. Coto, L. Serrano-Andrés, A. C. Borin, R. Lindh, M. Merchán, and D. Roca-Sanjuán
  The Journal of Chemical Theory and Computation, 9, 481-496 (2013)
  
  



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• 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)
  
  
• "Computational Photochemistry and Photophysics: The State of the Art"
  Y.-J. Liu, D. Roca-Sanjuán, and R. Lindh
  In: "Photochemistry. Specialist Periodical Reports".
  Vol. 40. Eds. A. Albani, Royal Society, London, pp. 42-72, 2012.
  
  
• "Ab initio molecular dynamics study of the non-adiabatic thermal dissociation of 1,2-dioxetane"
  R. Lindh, D. Roca-Sanjuán, P. Farahani, and H. Karlsson
  Abstracts of Papers of the American Chemical Society, 244, 238-PHYS (2012)
  
  
• "Can the closed-shell DFT methods describe the thermolysis of 1,2-dioxetanone?"
  L. Yue, D. Roca-Sanjuán, R. Lindh, N. Ferré, and Y.-J. Liu
  The Journal of Chemical Theory and Computation, 8, 4359-4363 (2012)
  
  
• "Comment on “Density functional theory study of 1,2-dioxetanone decomposition in condensed phase”"
  D. Roca-Sanjuán, M. Lundberg, D. A. Mazziotti, and R. Lindh
  Journal of Computational Chemistry, 33, 2124-2126 (2012)
  
  
• "Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study"
  S.-F. Chen, I. Navizet, D. Roca-Sanjuán, R. Lindh, Y.-J. Liu, and N. Ferré
  The Journal of Chemical Theory and Computation, 8, 2796-2807 (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)
  
  
• "Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry"
  D. Roca-Sanjuán, F. Aquilante, and R. Lindh
  Wiley Interdisciplinary Reviews. Computational Molecular Science, 2, 585-603 (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)
  
  
• "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)
  
  
• "The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities"
  I. Navizet, Y.-J. Liu, N. Ferré, D. Roca-Sanjuán, and R. Lindh
  Luminescence. The Journal of Biological and Chemical Luminescence, 27, 146-146 (2012)
  
  
• "WARNING: The light-emitting molecular structures responsible for the chemiluminescence and fluorescence phenomena are not necessarily the same!"
  D. Roca-Sanjuán, M. G. Delcey, I. Navizet, N. Ferré, Y.-J. Liu, and R. Lindh
  Luminescence. The Journal of Biological and Chemical Luminescence, 27, 155-156 (2012)
  
  



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• 2011
  
  
• "The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities"
  I. Navizet, Y.-J. Liu, N. Ferré, D. Roca-Sanjuán, and R. Lindh
  ChemPhysChem. A European Journal of Chemical Physics and Physical Chemistry, 12, 3064-3076 (2011)
  
  
• "Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study"
  D. Roca-Sanjuán, M. G. Delcey, I. Navizet, N. Ferré, Y.-J. Liu, and R. Lindh
  Journal of Chemical Theory and Computation, 7, 4060-4069 (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)
  
  
• "Towards the understanding of DNA photochemistry: Monomers and dimers of nucleobases"
  D. Roca-Sanjuán and M. Merchán
  Abstracts of Papers of the American Chemical Society, 242, 128-PHYS (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)
  
  



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• 2010
  
  
• "Recent Trends in Computational Photochemistry"
  L. Serrano-Andrés, D. Roca-Sanjuán, and G. Olaso-González
  In: "Photochemistry. Specialist Periodical Reports".
  Vol. 38. Eds. A. Albani, Royal Society, London, pp. 11-37, 2010.
  
  
• "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)
  
  



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• 2009
  
  
• "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"
  P. B. Coto, D. Roca-Sanjuán, L. Serrano-Andrés, A. Martín-Pendás, and J. Andrés
  Journal of Chemical Theory and Computation, 5, 3032-3038 (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)
  
  
• "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)
  
  



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• 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)
  
  
• "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)
  
  



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• 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
  In: "Computational Methods in Science and Engineering. Theory and Computation: Old Problems and New Challenges".
  Vol. I. Eds. T. Simos and G. Maroulis, American Institute of Physics, pp. 526-532, 2007.
  
  



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• 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)
  
  
• "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)
  
  
• "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)
  
  



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