2015

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: “XVIII Simpósio Brasileiro de Química Teórica, SBQT2015”

  22-25 November 2015, Pirenópolis – Goiás, Brazil.
  Contributions:

  • P. Farahani, D. Roca-Sanjuán and W. J. Baader
    Invited Conference:“Theoretical Strategies on Chemiluminescence Reactions”

• 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”