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Results: 62

Giorgio Olivo, Miquel Costas, Stefano Di Stefano
Rational Designof Supramolecular Fe and Mn OxidationCatalysts
[], 2026, 59, 2503-2515
DOI: 10.1021/acs.accounts.6c00368
OpenAccess: –
Keywords: High-valent metal complexes, Homogeneous catalysis, Non-covalent interactions, Supramolecular chemistry

Alicia M. Kirk, Jemma Gullick, Yongwei Zhao, Ralf B. Schittenhelm, Ferran Feixas, Hiroya Tomita, Yohei Katsuyama, Yasuo Ohnishi, James J. De Voss, Max J. Cryle, Marc Garcia-Borras
Mechanism for AromaticNitration Catalyzed by CytochromeP450 Enzymes from Rufomycin Biosynthesis
[], 2026, [], ASAP-
DOI: 10.1021/jacs.6c05584
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design

Valentina Iannace, Xavi Ribas
Supramolecular Control of Fullerene Recognition and Reactivity through Nanocapsule Confinement
Acc. Chem. Res., 2026, 59, 1414-1425
DOI: 10.1021/acs.accounts.6c00055
OpenAccess: Link
Keywords: Confined space, Molecular Dynamics interactions, Nanocages, Regioselectivite functionalization, Supramolecular chemistry

Nil Insa-Carreras, Àlex Díaz-Jiménez, Andrea Pinto, Laura Rodríguez, Albert Poater, Anna Roglans, Anna Pla-Quintana
Skeletal Rearrangement of Biaryls via Rhodium-Azirine Intermediate: A Route to Solid-State Emissive Polycyclic Sulfamates
ACS Catal., 2026, 16, 189-196
DOI: 10.1021/acscatal.5c06179
OpenAccess: Link
Keywords: Cycloaddition, Joint Exp-Comp, Reaction mechanisms

Albert Poater, Susana P. García-Abellán, Juan V. Alegre-Requena, Bartosz Trzaskowski, J. Pablo Martínez
CatalySeed: A Reaction Database for Ruthenium-Catalyzed Ethenolysis of Seed Oils with Applications in Machine Learning
ACS Catal., 2026, 16, 2160-2170
DOI: 10.1021/acscatal.5c06483
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Sustainable Catalysis

Cristina Duran, Sílvia Osuna
Inactive but Essential: The Role of the Inactive State of E49 in the Mechanism of the Alpha Subunit of Tryptophan Synthase and Its Stand-Alone BlueprintZm BX1
ACS Catal., 2026, 16, 3628-3636
DOI: 10.1021/acscatal.5c08026
OpenAccess: Link
Keywords: Enzyme design

Sergio Fernández, Klaudia Michaliszyn, EkaterinaS. Smirnova, Marc Robert, Josep M. Luis, Julio Lloret-Fillol
Selective CO₂ Electroreduction to CO by an Organometallic Nickel Catalyst Featuring a C₃ –Symmetric Tris(Phosphino)Alkyl Ligand
ACS Catal., 2026, 16, 3831-3840
DOI: 10.1021/acscatal.5c08299
OpenAccess: Link
Keywords: Computational chemistry, Electron and energy transfer, Joint Exp-Comp, Organometallics, Reaction mechanisms

Bethan S. Jones, Jordi Soler, Joseph W. Sharratt, Bethany N. Hogg, Michele Tavanti, Christian Schnepel, Nico Kress, Lisa S. Seibt, Sílvia Osuna, Marc Garcia-Borràs, Sabine L. Flitsch
Mechanistic Insight-Guided Protein-Engineering Strategies Lead to the Control of Cytochrome-P450-Mediated Regioselectivity of Midchain Fatty Acid C–H Activation
ACS Catal., 2026, 16, 6673-6684
DOI: 10.1021/acscatal.5c09172
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design

Lukas Drexler, Cristina Duran, Sílvia Osuna, Reinhard Sterner
The Discovery ofN ² ,N ² -Dimethylguanine Hydrolases Unravels General Molecular Principles of Enzyme Evolvability and Promiscuity
ACS Catal., 2026, 16, 6865-6879
DOI: 10.1021/acscatal.6c00436
OpenAccess: Link
Keywords: Enzyme design

Florian Weissensteiner, Cristina Berga, Emilia Iglesias-Moncayo, Sara Salehi, Isabel Oroz-Guinea, Klaus Zangger, Ferran Feixas, Marc Garcia-Borràs, Wolfgang Kroutil, Christoph K. Winkler
Establishing the Fatty Acid PhotodecarboxylaseCv FAP as a Platform for Photobiocatalytic Radical Transformations
ACS Catal., 2026, 16, 7758–7770
DOI: 10.1021/acscatal.6c01333
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design