List of QCEXVAL contributions in 2011

• Course: “6th IIC-EMTCCM, International Intensive Course – European Master in Theoretical Chemistry and Computational Modelling”

  Universitat de València (ICMol), València, SPAIN, 12th September – 8th October, 2011
  Contributions: Professor

  • D. Roca-Sanjuán
    Course: “Computational Photochemistry in Biological Systems”

• Congress: “21^er Encuentro Ibérico para la Enseñanza de la Física. XXXIII Reunión Bienal de la Real Sociedad Española de Física”

  Santander (España), 19 de Septiembre – 1 de Octubre de 2011
  Contributions:

  • D. R. Alcoba, A. Chana, J. Z. Dávalos, F. J. González, A. Guerrero, D. J. Klein, M. Merchán, J. M. Oliva, V. Sauri.
    Poster: “Molecular Architectures in Polyhedral Heteroboranes: Interplay between Physics and Chemistry”

• Congress: “242nd ACS National Meeting & Exposition. Chemistry of Air, Space & Water”

  ACS, Denver, Colorado, USA, 28th August – 1st September, 2011
  Contributions:

  • D. Roca-Sanjuán and M. Merchán
    Invited Conference: “Towards the Understanding of DNA Photochemistry: Monomers and Dimers of Nucleobases”

• Congress: “Strongly correlated systems, cooperativity, and valence-bond theory”

  A Coruña (España), 23-24 de Julio de 2011
  Contributions:

  • T. G. Schmalz, L. Serrano-Andrés, V. Sauri, M. Merchán, and J. M. Oliva
    Poster: “Parametrization of the Extended Hubbard Model for Hydrocarbons Derived from RASPT2 Potential Energy Curves of Stretched Ethene”

• Congress: “Excited States and Non-Adiabatic Processes in Complex Systems. Theoretical Approaches”

  Universitat Rovira i Virgili and Universitat de Girona, Sant Feliu de Guixols, Girona, SPAIN, 25th-27th July 2011
  Contributions:

  • D. Roca-Sanjuán, J. J. Serrano-Pérez, G. Olaso-González, I. González-Ramírez, P. B. Coto, T. Climent, V. Sauri, A. Giussani, J. Segarra, J. P. Gobbo, M. Rubio, V. Pérez, R. González-Luque, L. Serrano-Andrés, and M. Merchán
    Conference: “Non-Adiabatic Photoreactivity in π-Stacked Pyrimidine Dimers”
  • D. Roca-Sanjuán, A. Giussani, R. Lindh, and M. Merchán
    Poster: “Photophysics of Xanthopterin, A Light-Harvesting Molecule”
  • V. Sauri, A. Giussani, J. Segarra-Martí, D. Roca-Sanjuán, and M. Merchán
    Poster: “Multiconfigurational Second-Order Perturbation Theory: RASPT2 Benchmark Calculations and CASPT2 Applications in Spectroscopy and Photochemistry”

• Course: “Gaussian Workshop 2011”

• Universidad de Santiago, Santiago de Compostela, SPAIN, 17th-22nd July 2011
  Contributions:
  • V. Pérez-Mondéjar
  • J. Segarra-Martí

• Congress: “WATOC 2011 Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists “

  Universidad de Santiago, Santiago de Compostela, SPAIN, 17th-22nd July 2011
  Contributions:

  • I. González-Ramírez, D. Roca-Sanjuán, M. Rubio, L. Serrano-Andrés, and M. Merchán
    Conference: “CASPT2 Investigation on the N1-H and N3-H Bond Dissociation by Low Electrons in Uracil”
  • J. Segarra-Martí, D. Roca-Sanjuán, and M. Merchán
    Poster: “Determination of the Ionization Potential of Water Clusters (H2O)n [n=2-6] by Using Different Ab Initio Approaches”
  • V. Sauri, L. Serrano-Andrés, J. J. Serrano-Pérez, D. Roca-Sanjuán, and M. Merchán
    Poster: “Excited-State Hydrogen/Proton Transfer Processes in the Guanine-Cytosine Base Pair”
  • A. Giussani, M. Merchán, and D. Roca-Sanjuán
    Poster: “On the Photophysics of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach”
  • R. González-Luque, G. Olaso-González, V. Pérez-Mondéjar, M. Merchán, P. B. Coto, L. Serrano-Andrés, and M. Garavelli
    Poster: “On the Role of the Triplet State in the cis/trans Isomerization of Rhodopsin”

• Congress: “2^nd European Symposium on computing π-conjugated compounds”

  3-5 February 2011, Limoges, France.
  Participants:

  • Daniel Roca-Sanjuán, Conference
    Title:”Photoproduction of cyclobutane pyrimidine dimers in DNA/RNA: A comparative analysis” Together with University of Uppsala
  • Angelo Giussani, Conference
    Title:”On the photophysics of the indole chromophore by using a totally unconstrained theoretical approach”
  • Vicenta Saurí, Conference
    Title:”Performance of the RASPT2 method to compute potential energy curves”