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. |
| 10:30-10:45 | Thermal energy storage in nanofluids: what can simulations teach us? Francesca Costanzo (ICN2) |
| 10:45-11:00 | Four-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) |
| 11:00-11:15 | Study 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) |
| 12:00-12:15 | Charge-density- wave state manipulation in TiSe2 single-layers. Bogdan Guster (ICN2) |
| 12:15-12:30 | Density functional theory description of the electronic structure of realistic models of TiO2 nanoparticles. Oriol Lamiel (UB) |
| 12:30-12:45 | Molecular Sieving of H2 and D2 in a Carbon Nanotube: kinetic vs thermodynamic effects. Manel Mondelo (UB) |
| 12:45-13:00 | Predictive DFT-based QSAR model for the nucleophilic reactivity of trivalent boron compunds. Diego García (URV) |
| 13:00-13:15 | On the mechanism of bistability in prototype pdta molecule-based magnets. Tommaso Francese (UB) |
| 13:15-14:45 | Lunch |
| 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. |
| 15:25-15:40 | Conditional Born−Oppenheimer Dynamics. Efrem Bernuz (UB) |
| 15:40-15:55 | Mo Carbides for the Conversion of CO2: The Metal/C Ratio as a Key Factor. Sergio Posada (UB) |
| 15:55-16:15 | Break |
| Session 4 | Chairman: Jordi Carbó (URV) |
| 16:15-16:30 | Elucidation of the mechanism of activation of oxygen by Iron (II) polypyridylamine complexes in water. Davide Angelone (UdG) |
| 16:30-16:45 | Using open-shell molecules to design 2D covalent networks with controllable properties. Isaac Alcón (UB) |
| 16:45-17:00 | Computational study of the Si/Al ratio effect in FAU-type zeolites for CO2 post-combustion capture. Daniel Bahamón (UB) |
| 17:00-17:15 | Of triangles and squares: hierarchical self-assembly of interlinked polyoxometalates. Stefano Serapian (ICIQ) |
| 17:20 | REUNIÓ 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. |
| 10:10-10:25 | Theoretical study of a new class of nuclease using a metal/histidine catalytic machinery for DNA cleavage and ligation. Hansel Gomez (IRB) |
| 10:25-10:40 | α1,4-N- Acetylgalactosaminyltransferase EXTL2: The Missing Link for Understanding Glycosidic Bond Biosynthesis with Retention of Configuration. María Fernanda Mendoza (UAB) |
| 10:40-10:55 | Thermodynamics 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. |
| 12:05-12:20 | Predicting the interactions of metallic compounds with bio-scaffolds. Jaime Rodriguez-Guerra (UAB) |
| 12:20-12:35 | Joining carbohydrates with nature-modified enzymes. Insights into the design of new glycosyl hydrolases with synthetic abilities. Lluis Raich (UB) |
| 12:35-12:50 | Effect of mixed crowded media on the diffusion processes of proteins in intracellular media by Brownian dynamics simulations. Pablo M. Blanco (UB) |
| 12:50-13:05 | A computational approach to reveal the sliding mechanism of PCNA on DNA. Susana Barrera-Vilarmau (CSIC) |
| 13:05-14:30 | Lunch |
| 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 |
| 15:10-15:25 | Unraveling the energy ladder in cryptophyte light-harvesting proteins. Marina Corbella (UB) |
| 15:25-15.40 | Revisiting the ribose 2'-hydroxyl group orientation in RNA: insights from the Protein Data Bank and molecular simulations. Leonardo Darré (IRB) |
| 15:40-16:00 | Break |
| Session 8 | Chairman: Sergi Madurga (UB) |
| 16:00-16:15 | Prebiotic Reactions based on Titan's Atmosphere Chemistry. Estefania López (UB) |
| 16:15-16:30 | Modulating the Absorption Band Maximum in Fluorescent Proteins: A Molecular dynamics and QM/MM TD-DFT description. Pau Armengol (UAB) |
| 16:30-16:45 | Towards ab-initio Molecular Dynamics without Born-Oppenheimer Potential-Energy Surfaces. Guillermo Albareda (UB) |
| 16:45-17:00 | Reaction 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) |
| 17:00 | Cloenda Professor Francesc Illas, director de la XRQTC |