List of QCEXVAL contributions in 2021

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

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

  Contributions:

  • 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”

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•  I VIrtual GEQC-RSEQ Symposium

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

  Contributions:

  • Javier Carmona-García. Flash presentation. “Exploring the effects of sunlight chemistry in the atmospheric cycle of Hg by means of multiconfigurational quantum chemistry”

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• 2021 9^th Openmolcas Developers’ e-Meeting – Comp-Photo-Chem Research Group

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

  Contributions:

  • 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”

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• 19^th Congress of the European Society for Photobiology

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

  Contributions:

  •  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”