All Stories

  1. Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Daniel Roca-Sanjuán

  2. Computational determination of the dominant triplet population mechanism in photoexcited benzophenone

    Article • Physical Chemistry Chemical Physics, September 2014, Royal Society of Chemistry

    Dr Daniel Roca-Sanjuán, Dr. Dumitru-Claudiu Sergentu

  3. Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations

    Article • Entropy, July 2014, MDPI AG

    Dr Javier Segarra-Martí, Dr Daniel Roca-Sanjuán

  4. A two‐scale approach to electron correlation in multiconfigurational perturbation theory

    Article • Journal of Computational Chemistry, July 2014, Wiley

    Dr Daniel Roca-Sanjuán

  5. On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states

    Article • Computational and Theoretical Chemistry, July 2014, Elsevier

    Dr Javier Segarra-Martí, Dr Daniel Roca-Sanjuán

  6. A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

    Article • Computational and Theoretical Chemistry, July 2014, Elsevier

    Dr Daniel Roca-Sanjuán

  7. Correction to “Theoretical Study of the Hydroxyl Radical Addition to Uracil and Photochemistry of the Formed U6OH• Adduct”

    Article • The Journal of Physical Chemistry B, April 2014, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán

  8. Theoretical Study of the Hydroxyl Radical Addition to Uracil and Photochemistry of the Formed U6OH• Adduct

    Article • The Journal of Physical Chemistry B, March 2014, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán

  9. Excitation of Nucleobases from a Computational Perspective II: Dynamics

    Article • January 2014, Springer Science + Business Media

    Professor Leticia Gonzalez, Dr Daniel Roca-Sanjuán

  10. Chapter 2. Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

    Article • January 2014, Royal Society of Chemistry

    Dr Daniel Roca-Sanjuán

  11. Revisiting the Nonadiabatic Process in 1,2-Dioxetane

    Article • Journal of Chemical Theory and Computation, November 2013, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán

  12. Communication: Electronic UV-Vis transient spectra of the ·OH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory

    Article • The Journal of Chemical Physics, August 2013, American Institute of Physics

    Dr Daniel Roca-Sanjuán

  13. Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)

    Article • The Journal of Physical Chemistry A, June 2013, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán

  14. Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of π-stacked water

    Article • Molecular Physics, June 2013, Taylor & Francis

    Dr Javier Segarra-Martí, Dr Daniel Roca-Sanjuán

  15. Investigations on the synthesis and chemiluminescence of novel 2-coumaranones

    Article • ARKIVOC, April 2013, University of Michigan Library

    Dr Daniel Roca-Sanjuán

  16. Photoinduced Formation Mechanism of the Thymine–Thymine (6–4) Adduct

    Article • The Journal of Physical Chemistry B, February 2013, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán

  17. Ketorolac beats ketoprofen: lower photodecarboxylation, photohemolysis and phototoxicity

    Article • MedChemComm, January 2013, Royal Society of Chemistry

    Emilio Alarcon, Dr Daniel Roca-Sanjuán

  18. On the photophysics and photochemistry of the water dimer

    Article • The Journal of Chemical Physics, December 2012, American Institute of Physics

    Dr Javier Segarra-Martí, Dr Daniel Roca-Sanjuán

  19. Are the Bio‐ and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?

    Article • Photochemistry and Photobiology, December 2012, Wiley

    Dr Daniel Roca-Sanjuán

  20. Proton/Hydrogen Transfer Mechanisms in the Guanine–Cytosine Base Pair: Photostability and Tautomerism

    Article • Journal of Chemical Theory and Computation, November 2012, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán

  21. On the N1–H and N3–H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study

    Article • Journal of Chemical Theory and Computation, July 2012, American Chemical Society (ACS)

    Dr Javier Segarra-Martí, Dr Daniel Roca-Sanjuán

  22. Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2−6)

    Article • The Journal of Chemical Physics, June 2012, American Institute of Physics

    Dr Javier Segarra-Martí, Dr Daniel Roca-Sanjuán

  23. On the Deactivation Mechanisms of Adenine–Thymine Base Pair

    Article • The Journal of Physical Chemistry B, March 2012, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán

  24. Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach

    Article • Journal of Chemical Theory and Computation, November 2011, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán

  25. On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers

    Article • Theoretical Chemistry Accounts, November 2010, Springer Science + Business Media

    Dr Daniel Roca-Sanjuán

  26. Recent trends in computational photochemistry

    Article • November 2010, Royal Society of Chemistry

    Dr Daniel Roca-Sanjuán

  27. 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

    Article • Journal of Chemical Theory and Computation, September 2009, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán, Professor Ángel Martín Pendás

  28. Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain

    Article • Theoretical Chemistry Accounts, August 2009, Springer Science + Business Media

    Dr Daniel Roca-Sanjuán

  29. Determination of the Electron-Detachment Energies of 2′-Deoxyguanosine 5′-Monophosphate Anion: Influence of the Conformation

    Article • The Journal of Physical Chemistry B, January 2009, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán

  30. DNA nucleobase properties and photoreactivity: Modeling environmental effects

    Article • Pure and Applied Chemistry, January 2009, De Gruyter

    Dr Daniel Roca-Sanjuán

  31. Ab initio determination of the electron affinities of DNA and RNA nucleobases

    Article • The Journal of Chemical Physics, September 2008, American Institute of Physics

    Dr Daniel Roca-Sanjuán

  32. Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers

    Article • Journal of the American Chemical Society, July 2008, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán

  33. Modeling hole transfer in DNA: Low-lying excited states of oxidized cytosine homodimer and cytosine–adenine heterodimer

    Article • Chemical Physics, June 2008, Elsevier

    Dr Daniel Roca-Sanjuán

  34. Ab initio determination of the ionization potentials of DNA and RNA nucleobases

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Dr Daniel Roca-Sanjuán

  35. Determination of the Lowest-Energy Oxidation Site in Nucleotides:  2‘-Deoxythymidine 5‘-Monophosphate Anion

    Article • The Journal of Physical Chemistry B, May 2006, American Chemical Society (ACS)

    Dr Daniel Roca-Sanjuán