ESPA2018 - 20th July

20th July - Friday

WORKSHOP OF THE DOCTORATE PROGRAMME ON "THEORETICAL CHEMISTRY AND COMPUTATIONAL MODELLING"
8:45	OPENING
9:00	FIRST SESSION Chairwoman: Isabel Menéndez - University of Oviedo
9:00	Plenary Lecture - Kirill Zinovjev - University of Valencia, ES “Biochemistry in silico: enzymatic reaction pathways and transition states”
9:40	Oral 1 Sara Gil - University of Vigo, ES “Rationalization of the electron transport in polymeric conjugated chains according to its electronic distribution”
10:00	Oral 2 Carlos Ramos - University of Valencia, ES “A novel caspase-1 reaction mechanism. A theoretical study based in QM/MM potentials and the string method”
10:20	Oral 3 Fernando Jiménez - University of Oviedo, ES “Assessing the Performance of the DFT Implementation of IQA in Water Clusters”
10:40	Oral 4 Pedro Fernández - Autonomous University of Madrid, ES “XCHEM Approach to the Ionization of Pyrazine”
11:00	Oral 5 Daniel Álvarez - University of Oviedo, ES “Theoretical insights on the reactivity of rhenium carbonyl complexes towards activated alkynes”
11:20	Flash 1 Jesús Cerdá - University of Valencia, ES “Short-range effects on the excitonic coupling of N-heterotriangulenes”
11:25	Flash 2 Xabier Telleria - University of Basque Country, ES “An insight of the arbitrary order calculus for atomic and molecular sciences”
11:30	Flash 3 Sergio Pérez - University of Sevilla, ES “Molecular dynamics of aqueous [UO₂]₂ + diffusion in clays”
11:35	Flash 4 Iker Ortíz - University of Basque Country, ES “Computational studies on the interaction of [Mo(μ-C₃H₅)Br (CO)₂(phen)] with G-quadruplexes”
11:40	Flash 5 Natalia Serrano - University Jaume I, ES “Theoretical Study of inhibition of 20S Proteasome core particle”
11:45	Flash 6 María Izquierdo - University of Valencia, ES “Non-radiative decay paths in organic π-conjugated compounds of interest in optoelectronics”
12:05	Coffee break
12:05	SECOND SESSION Chairman: José Sánchez - University of Valencia, ES
12:10	Oral 6 Enrique Arpa - Autonomous University of Madrid, ES “Study and application of polypyridyl iron(II) complexes: in search of a sustainable photoredox catalysis”
12:30	Oral 7 Carlos Martín - Catholic University of Leuven, BE “Fe-S clusters: some thoughts on bonding and electronic structure”
12:50	Oral 8 Eva Vos - Autonomous University of Madrid, ES “The effect of UVA light in thionucleobases: the origin of crosslinking lesions”
13:10	Oral 9 Ransel Barzaga - Autonomous University of Madrid, ES “Assessment of sulphur-gold bonding in the adsorption of monosubstituted thiourea derivatives on Au(111) surface”
13:30	Flash 7 Daria De Raffele - University Jaume I, ES “QM/MM Free-Energy Landscape of the Retro-Aldolase mechanism in de novo designed enzymes”
13:35	Flash 8 María Zubiria - University of Basque Country, ES “The triplet state in PDI”
13:40	Flash 9 Miquel Galmés - University Jaume I, ES “Theoretical study of promiscuous amidase activity of Candida antarctica Lipase B”
13:45	Flash 10 Maialen Galdeano - University of Basque Country, ES “Frustrated Lewis pairs as dynamic cross-links for self-healing materials”
13:50	Flash 11 Jelle Vekeman - University of Perugia – Valencia, ES “Gas adsorption on graphene: Introducing flexibility in the graphene sheet”
14:00	Lunch break
15:30	THIRD SESSION Chairman: Marcos Mandado - University of Vigo, ES
15:30	Oral 10 Julen Munárriz - University of Zaragoza, ES “Noncovalent Interactions as a tool for understanding Structure of Bimetallic Fluorinated Hybrid Crystals”
15:50	Oral 11 Mauro A. P. Gonçalves - University of Cantabria, ES “Second- principles study of topological properties of ferroelectric nanodomains”
16:10	Oral 12 Paula Pla - Autonomous University of Madrid, ES “Topology-based simple model for prediction of fullerenes selectivity: Diels-Alder reaction”
16:30	Oral 13 Raúl Rodríguez Segundo - CSIC-UAM, ES “Computational approaches for describing clathrate hydrates interactions”
16:50	Oral 14 Sebastian Sitkiewicz - University of Basque Country, ES “New diagnostic tool for the analysis of the nonlinear optical properties”
17:10	Oral 15 Juan J. Villaverde - Autonomous University of Madrid, ES “Study of the structure and degradation products of alloxydim herbicide using quantum chemistry”

20th July - Friday

Technical Secretariat