BANNER WEB NUEVO WEB 1200x200pix

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”

Technical Secretariat


logoGPBlancoPº Gral Mtnez Campos 9 - 2 Planta 
28010 Madrid (SPAIN) 
Tel. +34 913 836 000
Fax. +34 913 023 926
This email address is being protected from spambots. You need JavaScript enabled to view it.

ESPA 2018 | All rights Reserved.