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ESPA CONFERENCE



  • 8:30 REGISTRATION
    9:00 SESSION 1
    Chairman: Enrique Ortí - University of Valencia, ES
    9:00 Opening Ceremony
    9:30 PL01 (QuimComp Lecure): Donald Truhlar - University of Minnesota, US
    “Advances in density functional theory and photochemistry”
    Sponsored by the Chemistry&Computation division of the RSEQ
    10:15 IL01: Shirin Faraji - University of Groningen, NL
    "Excited state dynamics of red fluorescent protein"
    10:35 Invited Lecture 8: Oriol Vendrell - Aarhus University, DK
    “Collective conical intersections in cavity femtochemistry”
    10:55 OC01: David Casanova - Donostia International Physics Center, ES
    “From electron correlation to photophysics”
     11:15 COFFEE BREAK
     11:45 SESSION 2
    Chairwoman: Carmen Jimenez Calzado - University of Sevilla, ES
    11:45 PL02: Karsten Reuter - TUM Munich, DE
    “New avenues in first principles computational energy research”
    12:30 IL03: Eliseo Ruiz - Universitat de Barcelona, ES
    “Magnetoresistance in single-molecule devices”
    12:50 OC02: José Javier Plata Ramos - Universidad de Sevilla. ES
    “An accurate and efficient framework for calculating lattice thermal conductivity of solids”
    13:10 OC03: Mercè Deumal - Universitat de Barcelona, ES
    “Magnetic fingerprint of dithiazolyl-based molecule magnets”
     13:30 LUNCH
     15:30 SESSION 3
    Chairman: Angel Martín Pendás - University of Oviedo, ES
    15:30 PL03: Gernot Frenking - Philipps-Universität, DE
    “Travelling in Valence Space”
    16:15 IL04: Celia Fonseca Guerra - Vrije Universiteit, NL
    “Hydrogen bonding from a Kohn-Sham molecular orbital perspective”
    16:35 OC04: Juan Aragó March - Universidad de Valencia, ES
    “Exciton transport in organic crystals: The role of the dynamic disorder”
    16:55 OC05: Mercedes Alonso - Vrije Universiteit Brussel, BE
    “Topology aromaticity switches: from chemical design to functional molecular electronic devices”
     17:15 COFFEE BREAK
     17:45 POSTER SESSION 1
    P001 to P097
  • 9:00 SESSION 4
    Chairman: Ignacio Tuñon - University of Valencia, ES
    9:00 PL04: Ursula Rothlisberger - Ecole Polytechnique Fédérale Lausanne, CH
    “Next generation first-principles molecular dynamics in ground and excited states”
    9:45 IL05: Damien Laage - Ecole Normale Superieure, FR
    “On enzyme-catalyzed hydride transfer reactions”
    10:05 IL06: Josep Maria Lluch - Universitat de Barcelona, ES
    “On the mechanism of oxygenation of polyunsaturated fatty acids catalyzed by cyclooxygenase-2 and its aspirin-acetylated form
    10:25 OC06: Ian Williams - University of Bath ́s, GB
    “Computational modelling of a caged methyl cation: structure, energetics and vibrational analysis”
    10:45 OC07: Luis Miguel Azofra - KAUST, SA
    “Manganese: a very welcome guest in hydrogenation transfer reactions”
     11:05 COFFEE BREAK
    11:30 SESSION 5
    Chairwoman: Leticia González - University of Vienna, AT
    11:30 PL 5: Alexander Kuleff - Heidelberg University, DE
    “Ultrafast electron dynamics as a route to explore chemical processes”
    12:15 IL07: Morgane Vacher - Uppsala Universitet, SE
    “How nuclear motion affects coherent electron dynamics in molecules”
    12:35 Invited Lecture 2:  - Rosario González-Férez Universidad de Granada, ES
    “Ultralong-range Polyatomic Rydberg Molecules”
    12:55 OC08: Jesús González-Vázquez - Universidad Autónoma de Madrid, ES
    “Electron Correlation in the Ionization Continuum of Molecules: Photoionization of N2
     13:30 LUNCH
     15:30 SESSION 6
    Chairwoman: Carmen Barrientos - University of Valladolid, ES
    15:30 PL06: Mariona Sodupe - Universidad Autónoma de Barcelona, ES
    “Mineral induced chemical prebiotic processes. Insights from computational approaches”
    16:15 IL09: Alejandro Toro-Labbe - Pontificia Universidad Católica de Chile, CL
    “Discussion on theoretical models for activation and reaction energies in chemical reactions”
    16:35 OC09: Masataka Nagaoka - Nagoya University, JP
    “Red Moon Methodology: A computational molecular technology of complex chemical reaction systems - Its theoretical treatment and applications”
    16:55 OC10: Aurora Costales - Universidad de Oviedo, ES
    “A computational study of the catalytic role of hydrogen bond interactions”
     17:15 COFFEE BREAK
     17:45 POSTER SESSION 2
    P098 to P193
  • 9:00 SESSION 7
    Chairwoman: Mar Reguero - University Rovira i Virgili, Tarragona, ES
    9:00 PL07 (ChemBio Lecture): Walter Thiel - Max-Planck-Institut für Kohlenforschung, DE
    “Recent advances in semiempirical quantum chemistry”
    Sponsored by the Biological Chemistry division of the RSEQ
    9:45 IL10: Elfi Kraka - Southern Methodist University, US
    “A direct measure of metal ligand bonding - the Metal Ligand Electronic Parameter”
    10:05 IL11: Marcel Swart - Universitat de Girona, ES
    “Characterization and prediction of short-lived transition-metal species”
    10:25 OC 11: Jose Gracia - Magnetocat S.L, ES
    “Spintro-catalysis”
    10:45 OC12: Rita Prosmiti - IFF-CSIC, ES
    “Quantum computations of nanoconfined molecules”
     11:05 COFFEE BREAK
     11:30 SESSION 8
    Chairman: Remco Havenith - University of Groningen. NL
    11:30 PL08: Ivano Tavernelli - IBM Research Zurich, CH
    “Mixed quantum-classical approaches for the description of electronic and nuclear quantum dynamics”
    12:15 IL12: Mario Piris - DIPC & EHU/UPV & IKERBASQUE, ES
    “Global method for electron correlation based on the NOF theory”
    12:35 OC13: Clàudia Climent - Universidad Autónoma de Madrid, ES
    “Theory of vibro-polaritonic chemistry”
     12:55 OC14: Ramón Sayós - Universidad de Barcelona, ES
    “DFT-based adsorption isotherms for pure and flue gases including SO2 poisoning on Mg-MOF-74”
     13:30 LUNCH
     15:30 SESSION 9
    Chairman: Vicent Moliner. University Jaume I, Castellón, ES
    15:30 PL09: Jeremy Harvey - KU Leuven, BE
    “Empirical valence bond methods for probing dynamics in the condensed phase”
    16:15 OC15: Katarzyna Swiderek - Universitat Jaume I, ES
    “Are electrostatic properties of proteins the origin of enzyme catalysis?”
    16:35 OC16: Riccardo Spezia - CNRS, FR
    “Theoretical mass spectrometry: from organic to biological molecules”
    16:55 IL13: Elena Formoso - UPV/EHU & DIPC, ES
    “A computational approach to the structural toxicity of aluminum with biomolecules”
    17:15 Closing ceremony
    20:30 ESPA DINNER

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