All Stories

  1. From White to Red: Electric-Field Dependent Chromaticity of Light-Emitting Electrochemical Cells based on Archetypal Porphyrins

    Article • Advanced Functional Materials, August 2016, Wiley

    Dr Javier Segarra-Martí

  2. Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate

    Article • Chemistry - A European Journal, April 2016, Wiley

    Dr Javier Segarra-Martí

  3. Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra

    Article • Theoretical Chemistry Accounts, April 2016, Springer Science + Business Media

    Dr Javier Segarra-Martí

  4. Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment

    Article • Theoretical Chemistry Accounts, April 2016, Springer Science + Business Media

    Dr Javier Segarra-Martí

  5. Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimer

    Article • Theoretical Chemistry Accounts, January 2016, Springer Science + Business Media

    Dr Javier Segarra-Martí

  6. Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

    Article • The Journal of Chemical Physics, December 2015, American Institute of Physics

    Dr Javier Segarra-Martí

  7. Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

    Article • Journal of Computational Chemistry, November 2015, Wiley

    Dr Javier Segarra-Martí, Dr. Luis Manuel Frutos

  8. Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems

    Article • Journal of Chemical Theory and Computation, August 2015, American Chemical Society (ACS)

    Dr Javier Segarra-Martí

  9. Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

    Article • The Journal of Chemical Physics, June 2015, American Institute of Physics

    Dr Javier Segarra-Martí

  10. Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate

    Article • Frontiers in Chemistry, April 2015, Frontiers

    Dr Javier Segarra-Martí

  11. Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations

    Article • Faraday Discussions, January 2015, Royal Society of Chemistry

    Dr Javier Segarra-Martí

  12. 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

  13. 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

  14. A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne

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

    Dr Javier Segarra-Martí

  15. 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

  16. Excitation of Nucleobases from a Computational Perspective I: Reaction Paths

    Article • January 2013, Springer Science + Business Media

    Dr Javier Segarra-Martí

  17. 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

  18. 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

  19. 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