Program

The Annual Meeting allows the XRQTC members to share the findings obtained from their research. The aim of the event is broadening the views towards topics of interest for the community.

Ph.D. Students and young researchers are encouraged to submit their abstracts for contributed presentations!!

 

List of invited plenary speakers:

  • Fabien Gatti, Institut Charles Gerhardt, Université de Montpellier (France)
  • Edina Rosta,  Department of Chemistry, King’s College London (United Kingdom)
  • Manuel Ruiz-López, Institut Jean Barriol, Université de Lorraine, CNRS (France)
  • Iñaki Tuñón, Departamento de Química Física, Universidad de Valencia  (Spain)
  • Piero Ugliengo, Dipartimento di Chimica, Università degli Studi di Torino (Italy)

Program of the XXXII XRQTC annual meeting

 Monday, 4th July
 
9:00-9:30 Registration
9:30-9:50 Opening session and welcome
Excm. Sr. José A. Aguilera, Vicerector Universitat Autònoma de Barcelona
Il·lm. Sr. Antoni Méndez, Degà de la Facultat de Ciències UAB
Dra. Rosa Ortuño, Directora del Departament de Química UAB
Dr. Antoni Oliva, Catedràtic del Departament de Química UAB
Session 1 Chairwoman: Annapaola Migani (ICN2)
9:50-10:30
Plenary Session
Large Scale QM Simulations of Periodic Systems: The Cases of Mesoporous Silica and Protein Crystals.
Piero Ugliengo, Professor, Università di Torino, Dipartimento di Chimica.
10:30-10:45Thermal energy storage in nanofluids: what can simulations teach us?
Francesca Costanzo (ICN2)
10:45-11:00Four-component Relativistic 31P-NMR calculations in trans-Platinum(II) Complexes and the importance of the Solvent and Dynamics in Spectral Simulations.
Abril C. Castro (UdG)
11:00-11:15Study of the Interactions Between Ruthenium Oxide Surface and Water Molecules.
Javier Heras (UAB)
11:15-11:45 Coffee Break
Session 2 Chairwoman: Maria Besora (ICIQ)
11:45-12:00 Rh-catalyzed hydroamination reactions: LUMO’s shape drives regioselectivity.
Almudena Couce (UAB)
12:00-12:15Charge-density- wave state manipulation in TiSe2 single-layers.
Bogdan Guster (ICN2)
12:15-12:30Density functional theory description of the electronic structure of realistic models of TiO2 nanoparticles.
Oriol Lamiel (UB)
12:30-12:45Molecular Sieving of H2​​ and D2 ​​in a Carbon Nanotube: kinetic vs thermodynamic effects.
Manel Mondelo (UB)
12:45-13:00Predictive DFT-based QSAR model for the nucleophilic reactivity of trivalent boron compunds.
Diego García (URV)
13:00-13:15On the mechanism of bistability in prototype pdta molecule-based magnets.
Tommaso Francese (UB)
13:15-14:45Lunch
Session 3 Chairman: Fermín Huarte (UB)
14:45-15:25
Plenary Session
Quantum coherent control of chemical processes: some perspectives.
Fabien Gatti, Professor, Institut Charles GERHARDT, Université Montpellier.
15:25-15:40Conditional Born−Oppenheimer Dynamics.
Efrem Bernuz (UB)
15:40-15:55Mo Carbides for the Conversion of CO2: The Metal/C Ratio as a Key Factor.
Sergio Posada (UB)
15:55-16:15Break
Session 4 Chairman: Jordi Carbó (URV)
16:15-16:30Elucidation of the mechanism of activation of oxygen by Iron (II) polypyridylamine complexes in water.
Davide Angelone (UdG)
16:30-16:45Using open-shell molecules to design 2D covalent networks with controllable properties.
Isaac Alcón (UB)
16:45-17:00Computational study of the Si/Al ratio effect in FAU-type zeolites for CO2 post-combustion capture.
Daniel Bahamón (UB)
17:00-17:15Of triangles and squares: hierarchical self-assembly of interlinked polyoxometalates.
Stefano Serapian (ICIQ)
17:20REUNIÓ DEL CONSELL CIENTÍFIC XRQTC
 Tuesday, 5th July
 
9:15-9:30 Registration
Session 5 Chairwoman: Silvia Osuna (UdG)
9:30-10:10
Plenary Session
Dynamics and Reaction Mechanism of Phosphate Catalytic Enzymes.
Edina Rosta, Professor, Department of Chemistry, King’s College London.
10:10-10:25Theoretical study of a new class of nuclease using a metal/histidine catalytic machinery for DNA cleavage and ligation.
Hansel Gomez (IRB)
10:25-10:40α1,4-N- Acetylgalactosaminyltransferase EXTL2: The Missing Link for Understanding Glycosidic Bond Biosynthesis with Retention of Configuration.
María Fernanda Mendoza (UAB)
10:40-10:55Thermodynamics of ligand binding in CRBPs: Linking protein flexibility and binding affinity.
Carolina Estarellas (UB)
10:55-11:25 Coffee Break
Session 6 Chairwoman: Laura Masgrau (UAB)
11:25-12:05
Plenary Session
Exploring Free Energy Surfaces in Enzymatic Reactions.
Iñaki Tuñón, Professor, Departamento de Química Física, Universidad de Valencia.
12:05-12:20Predicting the interactions of metallic compounds with bio-scaffolds.
Jaime Rodriguez-Guerra (UAB)
12:20-12:35Joining carbohydrates with nature-modified enzymes. Insights into the design of new glycosyl hydrolases with synthetic abilities.
Lluis Raich (UB)
12:35-12:50Effect of mixed crowded media on the diffusion processes of proteins in intracellular media by Brownian dynamics simulations.
Pablo M. Blanco (UB)
12:50-13:05A computational approach to reveal the sliding mechanism of PCNA on DNA.
Susana Barrera-Vilarmau (CSIC)
13:05-14:30Lunch
Session 7 Chairman: Jordi Poater (UB)
14:30-15:10
Plenary Session
Unexpectedly large solvation effects on photochemical reaction rates at the liquid water-vapor interface.
Manuel F. Ruiz-López, Professor, SRSMC, University of Lorraine
15:10-15:25Unraveling the energy ladder in cryptophyte light-harvesting proteins.
Marina Corbella (UB)
15:25-15.40Revisiting the ribose 2'-hydroxyl group orientation in RNA: insights from the Protein Data Bank and molecular simulations.
Leonardo Darré (IRB)
15:40-16:00Break
Session 8 Chairman: Sergi Madurga (UB)
16:00-16:15Prebiotic Reactions based on Titan's Atmosphere Chemistry.
Estefania López (UB)
16:15-16:30Modulating the Absorption Band Maximum in Fluorescent Proteins: A Molecular dynamics and QM/MM TD-DFT description.
Pau Armengol (UAB)
16:30-16:45Towards ab-initio Molecular Dynamics without Born-Oppenheimer Potential-Energy Surfaces.
Guillermo Albareda (UB)
16:45-17:00Reaction Mechanism and Kinetic Simulation for the photoinduced C-H Arylation of Amines: Role of the Counterion in the Rate of Photoredox Catalyzed Reactions.
Víctor Fernández (ICIQ)
17:00Cloenda
Professor Francesc Illas, director de la XRQTC