2014

List of QCEXVAL members contributions at 2014

• Congress: “XL Congreso de Químicos Teóricos de Expresión Latina, QUITEL2014”

  23-30 November 2014, San Cristóbal, Galápagos Islands, Equator.
  Contributions:

  • A. Francés-Monerris, M. Merchán, and D. Roca-Sanjuán
    Poster:“Damage to DNA/RNA nucleobases by UV radiation and reactive oxygen species. I. Dissociation mechanisms caused by low energy electrons (0-3 eV)”
  • A. Francés-Monerris, M. Merchán, and D. Roca-Sanjuán
    Poster:“Damage to DNA/RNA nucleobases by UV radiation and reactive oxygen species. II. OH radical addition and photochemistry of the hydroxylated products”

• Congress: “The Ninth Annual Conference on the Physics, Chemistry and Biology of Water”

  9-12 October 2014, Pamporovo, Bulgaria.
  Contributions:

  • J. Segarra-Martí, D. Roca-Sanjuán, and M. Merchán
    Poster:“Quantum-Chemical Insights on the Search for the Molecular Structure of Biological Water”

• Congress: “9th Congress on Electronic Structure: Principles and Applications, ESPA2014”

  2-4 July 2014, Badajoz, Spain.
  Contributions:

  • Salmahaminati, R. Broer, R. W. A. Havenith, M. Merchán, and D. Roca-Sanjuán
    Poster:“Photophysics and Photochemistry of Sunlight-Absorbing Amino Acids: A CASSCF/CASPT2 Study”
  • T. Lemishko, A. Francés-Monerris, and D. Roca-Sanjuán
    Poster:“On the N-H and C-NH2 Bond Dissociation in Guanine by Low Energy Electrons: A CASSCF/CASPT2 Study”
  • M. K. Wibowo, V. Sauri, M. Rubio, D. Roca-Sanjuán, and M. Merchán
    Poster:“A RASPT2 Study of the Electronic Absorption Spectrum of Porphycene”
  • A. Francés-Monerris, M. Merchán, and D. Roca-Sanjuán
    Oral Communication:“Dissociative Electron Attachment in DNA Nucleobases by Low Energy Electrons (0-3 eV): A CASSCF/CASPT2 Study”
  • D. Roca-Sanjuán, A. Francés-Monerris, and P. Farahani
    Oral Communication:“Towards the Understanding of the Molecular Basis of the Chemiluminescence Phenomenon”

• Congress: “The 18th International Symposium on Bioluminescence and Chemiluminescence, ISBC2014”

  23-28 June 2014, Uppsala, Sweden.
  Contributions:

  • P. Farahani, M. Lundberg, R. Lindh, and D. Roca-Sanjuán
    Oral Communication:“CASPT2//CASSCF Study Of the Ring-opening Mechanism of Dewar Dioxetane”
  • D. Roca-Sanjuén, P. Farahani, A. Francés-Monerris, and R. Lindh
    Oral Communication:“Engineering Chemiluminescent Properties by Means of Non-Adiabatic Computational Chemistry”
  • A. Francés-Monerris, D. Roca-Sanjuén, I. Fernández Galván, and R. Lindh
    Poster:“Towards the Understanding of the Larger Phosphorescence Quantum Yield than Fluorescence in Dioxetanone”

• Conference: “Fotoquímica y quimioluminiscencia computationaal: Una poderosa herramienta para el estudio de los fenómenos de interacción luz-materia

  4 June 2014, Departamento de Química Analítica, Química Física e Ingeniería Qu�mica, Alcalá de Henares, Spain.
  Participant: Daniel Roca-Sanjuán
  Invited by: Luis Manuel Frutos Gaite