Publicaciones en colaboración con investigadores/as de University College London (10)

2024

  1. A First Proposal on the Nitrobenzene Photorelease Mechanism of NO2 and Its Relation to NO Formation through a Roaming Mechanism

    Journal of Physical Chemistry Letters, Vol. 15, Núm. 8, pp. 2216-2221

2022

  1. On the photorelease of nitric oxide by nitrobenzene derivatives: A CASPT2//CASSCF model

    The Journal of chemical physics, Vol. 157, Núm. 20, pp. 204301

2020

  1. How important is roaming in the photodegradation of nitrobenzene?

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 28, pp. 15945-15952

  2. On the Intrinsically Low Quantum Yields of Pyrimidine DNA Photodamages: Evaluating the Reactivity of the Corresponding Minimum Energy Crossing Points

    Journal of Physical Chemistry Letters, Vol. 11, Núm. 13, pp. 4984-4989

2019

  1. OpenMolcas: From Source Code to Insight

    Journal of Chemical Theory and Computation, Vol. 15, Núm. 11, pp. 5925-5964

  2. Quantum chemistry of the excited state: Recent trends in methods developments and applications

    Photochemistry, Vol. 46, pp. 28-77

  3. Similar chemical structures, dissimilar triplet quantum yields: A CASPT2 model rationalizing the trend of triplet quantum yields in nitroaromatic systems

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 20, pp. 10514-10522

2018

  1. Photoinduced formation mechanism of the thymine-thymine (6-4) adduct in DNA; A QM(CASPT2//CASSCF):MM(AMBER) study

    Faraday Discussions, Vol. 207, pp. 375-387

  2. Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates

    Faraday Discussions, Vol. 207, pp. 233-250

2017

  1. Insights into the Complex Photophysics and Photochemistry of the Simplest Nitroaromatic Compound: A CASPT2//CASSCF Study on Nitrobenzene

    Journal of Chemical Theory and Computation, Vol. 13, Núm. 6, pp. 2777-2788