CompuSHCat · Computational SupraMolecular–Homogeneous Catalysis
Rational computational chemistry for sustainable catalysis.
CompuSHCat designs selective metal catalysts and explains how metal–organic cages work as molecular flasks. We combine quantum chemistry, molecular dynamics and multiscale simulation, in close collaboration with experimental groups in Spain and abroad.
Co-led by Prof. Gregori Ujaque and Prof. Giuseppe Sciortino
Principal Investigators · Departament de Química, UAB
![Diels–Alder transition state inside a [Pd6L4]12+ cage](https://webs.uab.cat/compushcat/wp-content/uploads/sites/448/2026/09/hero-cage-da-ts.png)
240+
peer-reviewed publications
9,500+
citations to the group’s work (Scopus)
12+
PhD theses completed; alumni lead groups in Oslo, Vienna and Dublin
2
research projects led by the PIs (2024–2027)
Group totals combine both PIs’ records in Scopus and the UAB Research Portal, counting joint papers once (September 2026).
About the group
What we do
Our group uses computational chemistry to explore the fundamentals of molecular catalysis and supramolecular reactivity. Accurate simulations reveal the mechanisms that govern catalytic processes: the key reaction pathways, transition states and intermediates. Beyond catalysis, we study supramolecular reactivity, where non-covalent interactions organise the assembly and function of molecular architectures.
We work in close contact with experimental groups. By combining computational predictions with experimental observations, we aim to push the boundaries of knowledge in catalysis and supramolecular chemistry and to drive innovation and discovery in both fields.
Group leadership
Principal Investigators
CompuSHCat is co-led by Prof. Gregori Ujaque and Prof. Giuseppe Sciortino. Both hold research projects as Principal Investigators, and they share students, collaborations and publications.
Principal Investigator
Prof. Gregori Ujaque
Full Professor (Catedràtic) of Physical Chemistry, Universitat Autònoma de Barcelona
160+
publications
7,600+
citations
Gregori Ujaque applies DFT, QM/MM and molecular dynamics to homogeneous catalysis and organometallic reactivity, with widely cited work on Pd cross-coupling, gold catalysis and hydroamination, and more recently to recognition and catalysis inside metal–organic cages. He obtained his PhD at UAB (1999, Extraordinary Doctoral Award), was a postdoc with Prof. K. N. Houk at UCLA and returned to UAB as a Ramón y Cajal researcher. He is PI of the research project PID2023-150881NB-I00, has supervised 12 PhD theses, was President of the Catalan Chemical Society (2020–2026) and is a member of the Institut d’Estudis Catalans (2024).
Reaction mechanisms · Cross-coupling & Au catalysis · Hydroamination · Metal–organic cages
ORCID · Scopus · UAB Research Portal · gregori.ujaque@uab.cat
Principal Investigator
Prof. Giuseppe Sciortino
Associate Professor (Professor Agregat) of Physical Chemistry, Universitat Autònoma de Barcelona
90+
publications
2,300+
citations
Giuseppe Sciortino combines mechanistic insight and computational design to develop highly selective transition-metal catalysts, with work on asymmetric hydrogenation, cooperative bimetallic catalysis, photocatalysis and Earth-abundant first-row metals. A second line addresses bioinspired catalysis under confinement: how supramolecular hosts such as metal–organic cages and artificial metalloenzymes reshape the reactivity of the metal centre. He obtained a joint PhD from UAB and the University of Cagliari (2019, Extraordinary Doctoral Award) and was a Juan de la Cierva fellow at ICIQ with Prof. Feliu Maseras. He is PI of the research project CoBioCat2Med, has supervised one international PhD thesis (2026), directs five more and coordinates the Physical Chemistry area at UAB.
Selectivity by design · Cooperative & photocatalysis · Catalysis under confinement · First-row metals
ORCID · Scopus · UAB Research Portal · InSiliChem · giuseppe.sciortino@uab.cat
Explore
Inside CompuSHCat
Research lines
Controlling selectivity
Homogeneous catalysis and supramolecular catalysis in metal–organic cages, from mechanism to design.
Selected publications
35 recent and landmark papers
Work in J. Am. Chem. Soc., Angew. Chem., Chem, Chem. Rev. and more, grouped by research line.
People
Our team
PhD students, senior researchers and alumni now leading groups in Oslo, Vienna and Dublin.
Funding and networks
Research projects and networks
Two active research projects led by the PIs, the SGR group and four research networks in Spain and France.
Teaching
Teaching at UAB
Courses in the Chemistry and Nanoscience degrees, the Master in Advanced Chemistry and teaching innovation.
Join us
PhD, Master and postdoc
Open positions every year and collaboration with experimental groups and industry.
