ESPA2018 - ESPA CONFERENCE

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

ESPA CONFERENCE

Technical Secretariat