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Book of Abstracts


Wednesday, July 5th


* Plenary talks
Natalie Fey, Computational Inorganic Chemistry, University of Bristol, UK: Catalysis and Computation - Better Together?
Sonsoles Martín-Santamaría, Biological Research Center (CIB-CSIC), Madrid: Pattern recognition receptors: A computational approach

* Contributed talks
Cristina Roncero, UB: Spin interactions and magnetism in Cu(hfac)2LR “breathing crystal”. A static vs dynamical approach.
Pau Armengol, UAB: Ultrafast Action Chemistry in Slow Motion: Atomistic Description of the Excitation and Fluorescence Processes in an Archetypal Fluorescent Protein
Roberto Robles, ICN2: Ferrocene molecules on metal surfaces: self-assembly and magnetic doping
Steven Roldan, UdG: Trifluoromethylation of a well defined square planar aryl-Ni(II)-Complex: A computational insight into its mechanism.
Fèlix Llovell, IQS: Transferable models of ionic liquids and deep eutectic solvents with a molecular-based equation
Carolina Estarellas, UB: It is possible allosteric modulation mechanism of AMPK?
Roser Morales, URV: Uranium endofullerenes
Giuseppe Sciortino, UAB: Prediction of coordination sites of metal complexes with proteins through theoretical calculations
Enrique Marcos, IRB: Computational design of protein structures from scratch
Adrian Romero, UdG: Exploring the reversal of enantioselectivity on a zinc-dependent alcohol dehydrogenase
Zhongling Lang, URV: DFT studies on polyoxometalate-gold composites: From structure to catalysis

Thursday, July 6th

* Plenary talks
Henrik Koch, Departement of Chemistry, NTNU Trondheim, Norway: Novel multi-level coupled cluster methods for valence and core excited states
Nicolas Ferré, Université d'Aix-Marseille, France: New models for pH-dependent absorption spectrum of photoactive biomolecules
Scott Mitchell, Institute of Materials Science of Aragón, Zaragoza: Molecular and hybrid nanomaterials for applications in health and cultural heritage

* Contributed talks
Antonio Moreno, URV: Halogenated endohedral metallofullerenes: Can they be synthesized?
Ferran Acuña, ICIQ: Computational study of the hydrogen production mechanism by a cobalt-aminopyridine catalyst
Masoud Shahrohki, ICIQ: Hybrid Palladium Nanoparticles for Direct Hydrogen Peroxide Synthesis: The Key Role of the Ligand
Egil Sa, UAB: σ-Donating ligands containing Fe=CH2 : a path towards iron-based olefin metathesis
Sergio Illero, ICN2: Thermal conductivity of 2D materials from first principles
Estefanía López, UB: Experimental and Theoretical points of view of Li+ + i-C3H7Br gas-phase reaction
Rositha Kuniyil, ICIQ: Mechanistic insights into the Palladium catalysed stereoselective formation of allylic amines
Enric Fortin, UB: On-Lattice Monte Carlo simulation of enzyme kinetics in crowded intracellular environments