Funding and partners
Competitive funding and partners
Our research is funded by national and European programmes. Most of our papers are co-authored with experimental groups who test our predictions in the lab.
2024–2027
Current challenges in modelling molecular and supramolecular catalysis (MOMSCAT) · Active
PID2023-150881NB-I00 · MICIU/AEI
PI: G. Ujaque
2024–2027
CoBioCat2Med: Computational Bioinorganics, from sustainable BioCatalysis to new strategies in Medicinal Chemistry · Active
PID2023-149492NB-I00 · MICIU/AEI
PIs: G. Sciortino and J.-D. Maréchal · with the InSiliChem group
Since 2018
Computational BioNanoCat, consolidated research group · Active
2021 SGR 00019 · Generalitat de Catalunya (AGAUR)
CompuSHCat is part of this recognised group
Previous projects
2020–2024
CCIMC: Coordination Chemistry Inspires Molecular Catalysis
H2020 MSCA-ITN · 860322 · European Commission
European doctoral training network · UAB node: G. Ujaque
2021–2025
Frontiers in the modelling of catalytic and molecular-recognition processes mediated by transition metals
PID2020-116861GB-I00 · AEI/MICINN
co-IP: G. Ujaque
2018–2021
From molecular catalysis to supra-bio-catalysis: a computational approach
CTQ2017-87889-P · MINECO/FEDER
IP: G. Ujaque and J.-D. Maréchal
2015–2017
Towards the computational design of new catalytic routes
CTQ2014-54071-P · MINECO
IP: G. Ujaque
2016
Catalysis in supramolecular nanoreactors
2016 BP 00157 · Beatriu de Pinós · Generalitat de Catalunya (AGAUR)
IP: G. Ujaque
Collaborators (recent papers)
Experimental
- A. Riera and X. Verdaguer · IRB Barcelona
- P. J. Pérez · Univ. Huelva
- A. Martínez · Univ. Huelva
- E. Peris · Univ. Jaume I
- A. Olmos · Univ. Valencia
- M. Fañanás-Mastral · CiQUS, Santiago
- A. C. Albéniz · Univ. Valladolid
- R. Klajn · ISTA, Austria
- D. Bourissou and G. Szalóki · LHFA, Univ. Toulouse
- L. Rodríguez · Univ. Barcelona
Computational
- P. Vidossich · IIT, Genoa
- F. Maseras · ICIQ, Tarragona
- F. Himo · Stockholm University
Working on a catalytic reaction you cannot explain? We welcome joint projects with experimental groups and industry, from single mechanistic questions to long-term collaborations.
Collaboration networks
Research networks
The group belongs to four research networks that connect it with experimental and theoretical groups in Spain and France: three in homogeneous and organometallic catalysis and one in supramolecular chemistry.
Homogeneous catalysis
OASIS
Organometallic Chemistry for Sustainable Solutions · Spanish research network RED2022-134074-T (AEI)
Coordinated by Prof. P. J. Pérez (Univ. Huelva), OASIS brings together 54 groups from 23 institutions to promote organometallic and catalytic processes that save energy and maximise atom economy.
UAB node: Prof. G. Sciortino
Homogeneous catalysis
ChemInnAction
CNRS International Research Network (France–Spain)
Coordinated by Prof. M. Gómez (Univ. Toulouse) and Prof. O. Illa (UAB), ChemInnAction links 16 French and 22 Spanish groups working on building chemical objects from molecules through innovative activation modes.
Scientific committee: Prof. G. Ujaque
Organometallic chemistry
ORFEO-CINQA
Organometallics for the Functionalization of Organic Entities · Spanish research network RED2022-134287-T (AEI)
Coordinated by Prof. M. Á. Sierra (Univ. Complutense de Madrid), ORFEO-CINQA gathers 12 Spanish groups working on organometallic complexes for new molecules, materials and transformations, and has been active since 2007.
Member through the UAB node (led by Prof. A. Vallribera)
Supramolecular chemistry
SUPRAMAT
Functional Supramolecular Materials · Spanish research network RED2024-153609-T (AEI)
Coordinated by Prof. A. Frontera (Univ. Illes Balears), SUPRAMAT connects 16 groups from 15 institutions developing new functional materials from supramolecular chemistry.
UAB node: Prof. G. Ujaque
