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IQTC Meeting 2022

We are glad to announce that the IQTC Meeting will take place on Tuesday 19th and Wednesday 20th July 2022 of Universitat de Barcelona.

The event allows the IQTC members to share the findings obtained from their research. The aim of the event is to broaden the views on topics of interest to the community.

IQTC Ph.D. Students and young researchers are encouraged to submit their posters!

Registration is required: registration form

PROGRAM July 19th 2022

 
15:00 – 15:15Director’s Welcome and Presentation of the IQTC-UB
Prof. Eliseo Ruiz
15:15 – 16:00“Connecting Molecular Electronic Structure and Electron Spin Relaxation for Quantum Information Science“
Dr. Ryan G. Hadt – CalTech
16:00 – 16:30“Singlet-Splitting and Triplet-Pair Dissociation in D-A Copolymers for Intramolecular Singlet Fission”
Dr. Maria Fumanal
16:30 – 16:45“Single metal atom catalysts supported on silicalite: from gas adsorption to CO2 conversion”
Manuel Cánovas
16:45 – 17:15Coffee break + poster session
17:15 – 17:45“Understanding Cooperativity Effects in the Drug-Dependent Degradation of the Cereblon Neosubstrate CK1 alpha”
Dr. Jordi Juárez-Jiménez
17:45 – 18:15“Plasmonic traps for Uniomolecular Detection”
Dr. Albert C. Aragonés
18:15 – 18:30“Searching for novel mechanisms targeting Influenza A hemagglutinin: Inhibition of fusion peptide release”
Aitor Valdivia
18:30 – 18:45“Modulation of the Spin-Crossover Behaviour in [Fe2] Metal-Organic Cages”
Laia Navarro

PROGRAM July 20th 2022

 
09:30 – 10:00“Influence of water on the stability of photoactive TiO2 nanoparticles”
Dr. Angel Morales
10:00 – 10:30“Modelling CAZymes reaction mechanisms via QM/MM simulations”
Dr. Alba Nin
10:30 – 10:45“Performance of surrogate energy models and optimization algorithms for bimetallic nanoalloys”
Riccardo Farris
10:45 – 11:00“(MgSiO3)+-based Monomeric Silicate Clusters and their Interaction with Oxygen: Atmospheric and Astronomical Relevance”
Joan Mariñoso Guiu
11:00 – 11:30Coffee break + poster session
11:30 – 12:00“Cell2mol: encoding chemistry to interpret crystallographic data”
Dr. Sergi Vela
12:00 – 12:15“Bottom-up exploration of the chemical space: An efficient algorithm for ligand discovery in ultra-large virtual screening libraries”
Alvaro Serrano
12:15 – 13:00“Molecular simulation strategies for ensemble-based drug design”
Dr. Julien Michel – University of Edimburgh
13:00 – 13:15Closing

Posters IQTC Meeting 2022