2016

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:   “V^th 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:   “ I ‘Julio Palacios’ International Symposium”

  20-22 July, 2016. A Coruña, Spain.
  Contributions:

  • D. Roca-Sanjuán
    Plenary Lecture:“Chemistry, light and computers”

• 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: “5th Workshop on Theoretical Chemistry and computational Modelling”

  27 June, 2016. Castellón de la Plana, Spain.
  Contributions:

  • A. 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”

• Conference: “Molecular basis of the DNA/RNA damage by UV light, reactive oxygen species and low-energy electrons”

  22 June, 2016. Münich, Germany.
  Participant: D. Roca-Sanjuán, A. Francés-Monerris and M. Merchán
  Invited by: Prof. Dr. Regina de Vivie-Riedle

• 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”