{"id":831,"date":"2026-09-25T16:28:23","date_gmt":"2026-09-25T14:28:23","guid":{"rendered":"https:\/\/webs.uab.cat\/compushcat\/?page_id=831"},"modified":"2026-09-28T11:14:02","modified_gmt":"2026-09-28T09:14:02","slug":"home","status":"publish","type":"page","link":"https:\/\/webs.uab.cat\/compushcat\/en\/","title":{"rendered":"Home"},"content":{"rendered":"\n
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\"CompuSHCat<\/figure>\n\n

CompuSHCat \u00b7 Computational SupraMolecular\u2013Homogeneous Catalysis<\/p>\n\n

Rational computational chemistry for sustainable catalysis<\/span>.<\/h1>\n\n

CompuSHCat designs selective metal catalysts and explains how metal\u2013organic cages work as molecular flasks. We combine quantum chemistry, molecular dynamics and multiscale simulation, in close collaboration with experimental groups in Spain and abroad.<\/p>\n\n

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Co-led by Prof. Gregori Ujaque<\/strong> and Prof. Giuseppe Sciortino<\/strong>
Principal Investigators \u00b7 Departament de Qu\u00edmica, UAB<\/p>\n<\/div>\n<\/div>\n\n

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Selected work<\/a><\/div>\n\n\n
Collaborate or join us<\/a><\/div>\n<\/div>\n<\/div>\n\n\n
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\"Schematic<\/figure>\n\n\n
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\"Transition<\/figure>\n<\/div>\n\n\n
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\"Diels\u2013Alder<\/figure>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n\n
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240+<\/p>\n\n

peer-reviewed publications<\/p>\n<\/div>\n\n\n

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9,500+<\/p>\n\n

citations to the group\u2019s work (Scopus)<\/p>\n<\/div>\n\n\n

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12+<\/p>\n\n

PhD theses completed; alumni lead groups in Oslo, Vienna and Dublin<\/p>\n<\/div>\n\n\n

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2<\/p>\n\n

research projects led by the PIs (2024\u20132027)<\/p>\n<\/div>\n<\/div>\n\n

Group totals combine both PIs\u2019 records in Scopus and the UAB Research Portal, counting joint papers once (September 2026).<\/p>\n<\/div><\/div>\n\n\n\n

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About the group<\/p>\n\n

What we do<\/h2>\n<\/div>\n\n\n
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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.<\/p>\n\n

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.<\/p>\n<\/div>\n<\/div>\n<\/div><\/div>\n\n\n\n

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Group leadership<\/p>\n\n

Principal Investigators<\/h2>\n<\/div>\n\n\n
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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.<\/p>\n<\/div>\n<\/div>\n\n

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\"Portrait<\/figure>\n<\/div>\n\n\n
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Principal Investigator<\/p>\n\n

Prof. Gregori Ujaque<\/h3>\n\n

Full Professor (Catedr\u00e0tic) of Physical Chemistry, Universitat Aut\u00f2noma de Barcelona<\/p>\n<\/div>\n<\/div>\n\n

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160+<\/p>\n\n

publications<\/p>\n<\/div>\n\n\n

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7,600+<\/p>\n\n

citations<\/p>\n<\/div>\n<\/div>\n\n

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\u2013organic 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 Ram\u00f3n 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\u20132026) and is a member of the Institut d\u2019Estudis Catalans (2024).<\/p>\n\n

Reaction mechanisms \u00b7 Cross-coupling & Au catalysis \u00b7 Hydroamination \u00b7 Metal\u2013organic cages<\/p>\n\n

ORCID<\/a> \u00b7 Scopus<\/a> \u00b7 UAB Research Portal<\/a> \u00b7 gregori.ujaque@uab.cat<\/p>\n<\/div><\/div>\n<\/div>\n\n\n

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\"Portrait<\/figure>\n<\/div>\n\n\n
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Principal Investigator<\/p>\n\n

Prof. Giuseppe Sciortino<\/h3>\n\n

Associate Professor (Professor Agregat) of Physical Chemistry, Universitat Aut\u00f2noma de Barcelona<\/p>\n<\/div>\n<\/div>\n\n

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90+<\/p>\n\n

publications<\/p>\n<\/div>\n\n\n

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2,300+<\/p>\n\n

citations<\/p>\n<\/div>\n<\/div>\n\n

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\u2013organic 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.<\/p>\n\n

Selectivity by design \u00b7 Cooperative & photocatalysis \u00b7 Catalysis under confinement \u00b7 First-row metals<\/p>\n\n

ORCID<\/a> \u00b7 Scopus<\/a> \u00b7 UAB Research Portal<\/a> \u00b7 InSiliChem<\/a> \u00b7 giuseppe.sciortino@uab.cat<\/p>\n<\/div><\/div>\n<\/div>\n<\/div>\n<\/div><\/div>\n\n\n\n

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Explore<\/p>\n\n

Inside CompuSHCat<\/h2>\n\n
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Research lines<\/p>\n\n

Controlling selectivity<\/h3>\n\n

Homogeneous catalysis and supramolecular catalysis in metal\u2013organic cages, from mechanism to design.<\/p>\n\n

Research \u2192<\/strong><\/a><\/p>\n<\/div><\/div>\n<\/div>\n\n\n

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Selected publications<\/p>\n\n

35 recent and landmark papers<\/h3>\n\n

Work in J. Am. Chem. Soc., Angew. Chem., Chem, Chem. Rev. and more, grouped by research line.<\/p>\n\n

Publications \u2192<\/strong><\/a><\/p>\n<\/div><\/div>\n<\/div>\n\n\n

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People<\/p>\n\n

Our team<\/h3>\n\n

PhD students, senior researchers and alumni now leading groups in Oslo, Vienna and Dublin.<\/p>\n\n

People \u2192<\/strong><\/a><\/p>\n<\/div><\/div>\n<\/div>\n<\/div>\n\n

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Funding and networks<\/p>\n\n

Research projects and networks<\/h3>\n\n

Two active research projects led by the PIs, the SGR group and four research networks in Spain and France.<\/p>\n\n

Funding and networks \u2192<\/strong><\/a><\/p>\n<\/div><\/div>\n<\/div>\n\n\n

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Teaching<\/p>\n\n

Teaching at UAB<\/h3>\n\n

Courses in the Chemistry and Nanoscience degrees, the Master in Advanced Chemistry and teaching innovation.<\/p>\n\n

Teaching \u2192<\/strong><\/a><\/p>\n<\/div><\/div>\n<\/div>\n\n\n

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Join us<\/p>\n\n

PhD, Master and postdoc<\/h3>\n\n

Open positions every year and collaboration with experimental groups and industry.<\/p>\n\n

Join us \u2192<\/strong><\/a><\/p>\n<\/div><\/div>\n<\/div>\n<\/div>\n<\/div><\/div>\n","protected":false},"excerpt":{"rendered":"

CompuSHCat \u00b7 Computational SupraMolecular\u2013Homogeneous Catalysis Rational computational chemistry for sustainable catalysis. CompuSHCat designs selective metal catalysts and explains how metal\u2013organic 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 SciortinoPrincipal Investigators \u00b7 […]<\/p>\n","protected":false},"author":3116,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-831","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/pages\/831","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/users\/3116"}],"replies":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/comments?post=831"}],"version-history":[{"count":18,"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/pages\/831\/revisions"}],"predecessor-version":[{"id":1132,"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/pages\/831\/revisions\/1132"}],"wp:attachment":[{"href":"https:\/\/webs.uab.cat\/compushcat\/en\/wp-json\/wp\/v2\/media?parent=831"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}