ESPA CONFERENCE
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8:30 REGISTRATION 9:00 SESSION 1
Chairman: Enrique Ortí - University of Valencia, ES9:00 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 RSEQ10:15 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, ES11:45 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, ES15:30 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, ES9:00 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 form10:25 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, AT11:30 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, ES15:30 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, ES9:00 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 RSEQ9:45 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. NL11:30 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, ES15:30 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