List of QCEXVAL contributions in 2017

• 7^th European Symposium on Computing π-Conjugated Compounds

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

  Contributions:

  • 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 30^th – April 1^st, 2016. Vienna, Austria.

  Contributions:

  • 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 22^nd, 2016. Münich, Germany.

  Contributions:

  • Daniel Roca-Sanjuán, Antonio Francés-Monerris and Manuela Merchán
    Invited by: Prof. Dr. Regina de Vivie-Riedle

• 5^th Workshop on Theoretical Chemistry and computational Modelling

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

  Contributions:

  • 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”

• 10^th Congress on Electronic Structures: Principles and Applications – ESPA 2016

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

  Contributions:

  • 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 18^th-20^th, 2016. Paris, France.

  Contributions:

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

• I ‘Julio Palacios’ International Symposium

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

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

• V^th Spanish-Portuguese Conference on Photochemistry

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

  Contributions:

  • 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 3^rd-7^th, 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 7^th-10^th, 2016. Marselle, France.

  Contributions:

  • 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”