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2016

Conferences and courses

List of QCEXVAL members contributions at 2016

  • Conference:  “Excited States: Bridging Scales”

    7-10 November, 2016. Marselle, France.
    Contributions:

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

 

  • Course SHARC Workshop 2016″

    3-7 October, 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

 

  • Conference:   Vth Spanish-Portuguese Conference on Photochemistry”

    7-10 September, 2016. Toledo, Spain.
    Contributions:

    • M. Marazzi, H. Gattuso,D. Roca-Sanjuán, L. González, A. Monari
      Oral Communication:“From non-covalent binding to irreversible DNA lesions: Organic dyes as photosesitizing agents”
    • D. Roca-Sanjuán, M.Marazzi, M. Wibowo, D.-C. Sergentu, E. Dumont, A. Francés-Monerris, M. Merchán
      Póster:“DNA photosensitisation: A theoretical insight”

 

 

  • Conference:   “EJD-TCCM 1st Annual Meeting”

    18-20 July, 2016. Paris, France.
    Contributions:

    • M. A. Izquierdo
      Oral Communication:“The discrete reaction field model for large scale modeling of organic photovoltaics”

 

  • Conference“10th Congress on Electronic Structures: Principles and Applications – ESPA 2016”

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

    • D. Roca-Sanjuán, M. Merchán, A. Francés-Monerris
      Oral Communication:“Applications of non-adiabatic chemistry in biology and technology”
    • A. Francés-Monerris, F. A. Augusto, I. Fdez.-Galván, D. Roca-Sanjuán, E. L. Bastos, W. J. Baader and R. Lindh
      Póster:“On the unimolecular and bimolecular chemiluminescence mechanisms”
    • M. Rubio, M. Wibowo, A. Más-Esteve and D. Roca-Sanjuán
      Póster:“Spectroscopy and photophysical properties of porphycene: a RASSPT2 study”
    • S. P. Sitkiewicz, A. Saiz-López, R. Notario, J. Z. Dávalos, J. M. Oliva and D. Roca-Sanjuán
      Póster:“Atmospheric chemistry under a loupe-theoretical study on light absortion by halogen compounds” 
    • M. Marazzi, S. Mai, H. Gattuso, D. Roca-Sanjuán, L. González and A. Monari
      Póster:“Benzophenone mediated DNA photosensitization: Energy transfer and hydrogen abstraction mechanisms”
    • V. Pérez-Mondéjar, A. Francés-Monerris, M. Merchán, D. Roca-Sanjuán and V. Veryazov
      Póster:“Different hardware and software strategies for an efficent use of MolCAS 8”

 

 

 

  • Conference: Molcas Developers Workshop”

    30 March – 1 April, 2016. Wien, Austria.
    Contributions:

    • J. Martí-Segarra, Marco Garavello and Francesco Aquilante
      Oral Comunication:“Nonlinear Bidimensional Spectroscopy Based on Frozen Natural Orbital PT2 Approaches with MOLCAS”
    • V. Pérez-Mondéjar

 

  • Congress: “7th European Symposium on Computing π-Conjugated Compounds”

    12-13 February 2016, Bourdeaux, France.
    Contributions:

    • A. Francés-Monerris, J. Segarra-Martí, M. Merchán, and D. 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”
    • D. Roca-Sanjuán, A. Francés-Monerris, and P. Farahani
      Oral Communication:“Non-adiabatic processes in photochemistry, chemiluminescene, and dark photochemistry”
    • M. Marazzi, S. Mai, H. Gattuso, D. Roca-Sanjuán, L. González, and A. Monari
      Oral Communication:“DNA photosensitization by benzophenone: Feasibility and relevance of energy transfer and hydrogen abstraction mechanisms”

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