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IQTC / QTMC meeting 2023

We are glad to announce that the IQTC / QTMC Meeting will take place on September 18th and 19th at the Faculty of Chemistry of the Universitat de Barcelona.

The event allows the IQTC members and the QTMC PhDs 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.

The event will take place at the Aula Magna Enric Casassas.

Register here: https://forms.office.com/pages/responsepage.aspx?id=qzwxosOxOk-7ESFXRH3btLl02Bxg9YxBsLGyC51u8llUQk1WMjdIRDNTUDFQVDMyNDZDTjFaQ1dTOC4u



September 18th

15:00-15:25Welcome by Eliseo Ruiz and Mercè Deumal
15:25-16:10Talk by Michael Robb
Controlling the electrons in excited state chemistry
16:10-16:40Talk by Albert Bruix
Addressing the complexity of nanostructured materials under reaction conditions
16:40-16:55Talk by Gemma Llauradó
Tailored design of a water-based nanoreactor technology
for producing processable sub-40 nm 3D COF nanoparticles at atmospheric conditions
16:55-17:25Coffee Break / Poster Session
17:25-17:55Talk by Carolina Estarellas
Role of conformational plasticity in selective direct activation mechanism
of AMPK isoforms
17:55-18:10Talk by Eleonora Romeo
Trends in structure-sensitive activity and selectivity during the NO hydrogenation
18:10-18:40Talk by Bart Limburg
Single Molecule Electronics and Metallaphotoredox Catalysis
Join the Zoom meeting

Meeting ID: 972 1365 8967
Access code: 225463

September 19th

9:30-10:30Talk by Xavier Barril
Developing a computational platform to perform virtual screening at the trillion scale
10:30-11:00Talk by Roc Matheu
Expanded analogs of halide perovskites with controllable charge-transport properties
11:00-11:15Talk by Maria Nuria Peralta
A step forward in Drug Design: Applying Markov State Models into the
Fragment dissolved Molecular Dynamics methodology
11:15-11:45Coffee Break / Poster Session
11:45-12:15Talk by Jordi Cirera
Exploring the Ligand Chemical Space in Spin-Crossover Molecules with
Electronic Structure Methods
12:15-12:30Talk by Irene Cuxart
Unveiling non-classical mechanisms of glycoside hydrolases: Substrate-assisted catalysis
12:30-13:15Talk by Pierre-Francois Loos
CIPSI: selected configuration interaction methods for ground and excited states
13:15-13:30Concluding remarks by Eliseo Ruiz
13:30Lunch / Poster Session
Join the Zoom meeting

Meeting ID: 991 9077 5109
Access code: 593035

Posters IQTC Meeting 2023

This activity is part of the Grant CEX2021-001202-M funded by MCIN/AEI/ 10.13039/501100011033.