List of QCEXVAL contributions in 2021

  • CECAM Flagship Workshop: Non-equilibrium Dynamical Solven Effects on Excited States: From Spectroscopy to Photoreactivity

    June 14th – 17th 2021. Centre Européen de Calcul Atomique et Moléculaire, CECAM.


    • Javier Carmona-García. Poster in flash presentation format. “Combining distinct computational strategies with multiconfigurational quantum chemistry to determine molar extinction coefficients in condensed phases”
    • Miriam Navarrete-Miguel. Poster in flash presentation format. “Inverting the Paternò-Büchi reaction by UV and photo-oxidation/photo-reduction”
  •  I VIrtual GEQC-RSEQ Symposium

    June 17th – 18th 2021. Royal Society of Chemistry, RSEQ, and Computers in Chemistry Group, GEQC.


    • Javier Carmona-García. Flash presentation. “Exploring the effects of sunlight chemistry in the atmospheric cycle of Hg by means of multiconfigurational quantum chemistry”
  • 2021 9th Openmolcas Developers’ e-Meeting – Comp-Photo-Chem Research Group

    June 29th – July 2nd 2021. Loughborough University, United Kingdom.


    • Luis Cerdán. Flash presentation. “Why can’t my ultra-bright compound be a laser material? Let OpenMolcas be your guiding light”
    • Javier Carmona-García. Flash presentation. “Photochemistry and stratospheric photodynamics of HOSO and HOSO2: key intermediates in solar geoengineering to address global warming”
    • Pin-Han Chen. Flash presentation. “Predicting Excited States Properties with Neural Networks”
    • Miriam Navarrete-Miguel. Flash presentation. “Photoinduced oxetane decomposition reaction by UV light: Inverting the Paternò-Büchi reaction”
  • 19th Congress of the European Society for Photobiology

    August 30th – September 3rd, 2021. Salzburg University, Austria.


    •  Daniel Roca-Sanjuán. Plenary Lecture. “Theoretical and Computational Photobiology: The Chemiexcitation Phenomenon in Biology and Medicine”
    • Antonio Francés-Monerris. Oral Communication. “DNA damage and molecular modelling: Mechanistic aspects revealed by multiscale simulations”
    • Juliana Cuéllar-Zuquin. Poster awarded with a Prize. “Molecular Basis of Dark Photochemistry”.
    • Miriam Navarrete-Miguel. Oral Communication. “Photoinduced azetidine decomposition reaction by photo-oxidation and photo-reduction: inverting the aza-Paternò-Büchi reaction”

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