List of QCEXVAL contributions in 2016

  • 7th European Symposium on Computing π-Conjugated Compounds

    February 12nd-13rd, 2016. Bourdeaux, France.


    • Antonio Francés-Monerris, Javier Segarra-Martí, Manuela Merchán, and Daniel Roca-Sanjuán. Oral Communication. “On the competition between the intra- and inter-strand photochemical pathways in the Guanine-Cytosine/Cytosine trimer: A CASSCF/CASPT2 study”
    • Daniel Roca-Sanjuán, Antonio Francés-Monerris, and Pooria Farahani. Oral Communication. “Non-adiabatic processes in photochemistry, chemiluminescene, and dark photochemistry”
    • Marco Marazzi, Sebastian Mai, Hugo Gattuso, Daniel Roca-Sanjuán, Leticia González, and Antonio Monari. Oral Communication. “DNA photosensitization by benzophenone: Feasibility and relevance of energy transfer and hydrogen abstraction mechanisms”
  • Molcas Developers Workshop

    March 30th – April 1st, 2016. Vienna, Austria.


    • Javier Martí-Segarra, Marco Garavelli and Francesco Aquilante. Oral Communication. “Nonlinear Bidimensional Spectroscopy Based on Frozen Natural Orbital PT2 Approaches with MOLCAS”
    • V. Pérez-Mondéjar
  • Molecular basis of the DNA/RNA damage by UV light, reactive oxygen species and low-energy electrons

    June 22nd, 2016. Münich, Germany.


    • Daniel Roca-Sanjuán, Antonio Francés-Monerris and Manuela Merchán
      Invited by: Prof. Dr. Regina de Vivie-Riedle
  • 5th Workshop on Theoretical Chemistry and computational Modelling

    June 27th, 2016. Castellón de la Plana, Spain.


    • Antonio Francés-Monerris. Oral Communication.“Comparative quantum-chemistry study of the intrinsic reactivity of reactive oxigen species with DNA/RNA nucleobases and UV-vis spectra of the formed products”
  • 10th Congress on Electronic Structures: Principles and Applications – ESPA 2016

    June 28th – 1st July, 2016. Castellón de la Plana, Spain.


    • Daniel Roca-Sanjuán, Manuela Merchán, Antonio Francés-Monerris. Oral Communication. “Applications of non-adiabatic chemistry in biology and technology”
    • Antonio Francés-Monerris, Felipe A. Augusto, Ignacio Fdez. Galván, Daniel Roca-Sanjuán, Erick L. Bastos, Wilhelm J. Baader and Roland Lindh. Poster. “On the unimolecular and bimolecular chemiluminescence mechanisms”
    • Mercedes Rubio-Mas, Meilani Wibowo, A. Más-Esteve and Daniel Roca-Sanjuán. Poster. “Spectroscopy and photophysical properties of porphycene: a RASPT2 study”
    • Sebastian P. Sitkiewicz, Alfonso Saiz-Lopez, Rafael Notario, Juan Z. Dávalos, Josep M. Oliva and Daniel Roca-Sanjuán. Poster. “Atmospheric chemistry under a loupe-theoretical study on light absortion by halogen compounds” 
    • Marco Marazzi, Sebastian Mai, Hugo Gattuso, Daniel Roca-Sanjuán, Leticia González and Antonio Monari. “Benzophenone mediated DNA photosensitization: Energy transfer and hydrogen abstraction mechanisms”
    • Vicente Pérez-Mondéjar, Antonio Francés-Monerris, Manuela Merchán, Daniel Roca-Sanjuán and Valera Veryazov. Poster. “Different hardware and software strategies for an efficent use of MOLCAS 8”
  • EJD-TCCM 1st Annual Meeting

    July 18th-20th, 2016. Paris, France.


    • Maria A. Izquierdo.Oral Communication. “The discrete reaction field model for large scale modeling of organic photovoltaics”
  • I ‘Julio Palacios’ International Symposium

    July 20th-22nd, 2016. A Coruña, Spain.

    • Daniel Roca-Sanjuán. Plenary Lecture. “Chemistry, light and computers”
  • Vth Spanish-Portuguese Conference on Photochemistry

    September 7th-10th, 2016. Toledo, Spain.


    • Marco Marazzi, Hugo Gattuso, Daniel Roca-Sanjuán, Leticia González, Antonio Monari. Oral Communication. “From non-covalent binding to irreversible DNA lesions: Organic dyes as photosesitizing agents”
    • Daniel Roca-Sanjuán, Marco Marazzi, Meilani Wibowo, Dumitru C. Sergentu, Elise Dumont, Antonio Francés-Monerris, Manuela Merchán. Poster. “DNA photosensitisation: A theoretical insight”
  • SHARC Workshop 2016

  • October 3rd-7th, 2016. Vienna, Austria.
    Organizing entity: Quantum Chemistry and Chemical Dynamics research group, Institute for Theoretical Chemistry, Universität Wien.
    Chairman: Prof. Leticia González
    Participant: Antonio Francés-Monerris
  • Excited States: Bridging Scales

    November 7th-10th, 2016. Marselle, France.


    • Javier Segarra-Martí, Ana J. Pepino, Vishal K. Jaiswal, Angelo Giussani, Artur Nenov, Shaul Mukamel, Iván Rivalta y Marco Garavelli. Oral Communication. “2D Electronic Spectroscopy: a diagnostic tool to track molecular conformation in DNA/RNA aggregates”

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