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” |