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2015

Conferences and courses

List of QCEXVAL members contributions at 2015

  • Conference: “Computational Chemistry in the Excited State”

    18 November 2015, Department of Chemistry, Universitas Islam Indonesia, Yogyakarta, Indonesia.
    Participant: D. Roca-Sanjuán
    Invited by: Is Fatimah

 

  • Course: “Computational Chemistry”

    16-21 November 2015, Department of Chemistry, Universitas Islam Indonesia, Yogyakarta, Indonesia.
    Participant:

    • D. Roca-Sanjuán (invited lecturer)
      Lecture:“Introduction of Chemical Bond in Computational Chemistry”
      Lecture:“Schrödinger Equation related to Molecular Orbital Theory”
      Lecture:“Born-Oppenheimer Approximation”
      Lecture:“Diatomic and Polyatomic Molecules Spectroscopy”

 

 

  • Congress: “CECAM Workshop – DNA damages: Modeling and rationalize structure and reactivity”

    3-6 November 2015, Lyon, France.
    Contributions:

    • D. Roca-Sanjuán, A. Francés-Monerris, and M. Merchán
      Invited Conference:DNA damage by UV light, OH/H radicals and low energy electrons: A theoretical insight from CASSCF/CASPT2 computations”
    • A. Francés-Monerris, F. Schüppel, M. Merchán, and D. Roca-Sanjuán
      Oral Communication:“A theoretical study on the OH/H radical addition to DNA/RNA pyrimidines and the photochemistry of the adducts”
    • Javier Segarra-Martí, Angelo Giussani, Artur Nenov, Ana J. Pepino, Salvatore F. Altavilla, Vishal K. Jaiswal, Ivan Rivalta and Marco Garavelli.
      Oral Communication: ” Monitoring the UV-photoinduced events in solvated nucleosides: first steps towards accurate time-resolved non-linear electronic spectroscopy”

 

  • Congress: “51th Symposium on Theoretical Chemistry (STC 2015)”

    20-24 September 2015, Postdam, Germany.
    Contributions:

    • Javier Martí-Segarra, Marco Garavelli and Francesco Aquilante
      Poster:“Multiconfigurational second-order perturbation theory with frozen natural orbitals extended to the treatment of photochemical problems”

 

  • Congress: “1st International Workshop on Bioluminescence, IWB2015”

    11-15 September 2015, Beijing, China.
    Contributions:

    • D. Roca-Sanjuán, A. Francés-Monerris, P. Farahani, M. Lundberg, and R. Lindh
      Oral Communication:“Non-Adiabatic Computational Chemistry Applications to Photochemistry, Chemiluminescence, and Dark Photochemistry”

 

  • Congress: “XXXV Bienal RSEQ”

    19-23 July 2015, A Coruña, Spain.
    Contributions:

    • Juan Z. Dávalos, Rafael Notario, Moisés Canle-L., Arturo Santaballa, Isabel Fernández, Douglas J. Klein, Debojit Bhattacharya, Vladimir Rosenfeld, Juanjo Ru�, Diego R. Alcoba, Gustavo Massaccessi, Ofelia B. O�a, Alicia Torre, Luís Laón, Drahom�r Hnyk, Josef Holub, Michael Londesborough, Daniel Roca-Sanjuán, Antonio Francés-Monerris, Neil L. Allan, Clara Viñas, Francesc Teixidor, Josep M. Oliva
      Poster:“Boron: The Forgotten Element? “

 

  • Congress: “Modelling Photoactive Molecules (MPM)”

    21-24 April 2015, Nantes, Spain.
    Contributions:

    • Javier Segarra-Martí, Salvatore F. Altavilla, Artur Nenov, Ivan Rivalta y Marco Garavelli
      Oral Communication:“Tracking the photoinduced events in solvated Guanine Monophosphate: from QM/MM ab initio approaches to bidimensional electronic spectroscopy”

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