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Results: 409

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

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

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

Jona T. Schelle, JulianL. Wissner, Isabell Muth, Carla Calvó‐Tusell, Jonathan Berger, Marc Garcia‐Borràs, Gloria Saab‐Rincón, Bernhard Hauer
Engineering Cumene Dioxygenase for Regioselective Hydroxylation of Monoterpenes and Monoterpenoids
Adv Synth Catal, 2026, 368, ASAP-
DOI: 10.1002/adsc.70323
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Sustainable Catalysis

Qing‐Qing Zeng, Cristina Berga, Carla Calvó‐Tusell, Marc Garcia‐Borràs, Zhen Liu
Redirecting a Native Ene‐Reductase Toward Desaturation With Reverse Enantioselectivity
Angew Chem Int Ed, 2026, [], ASAP-
DOI: 10.1002/anie.3155545
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Molecular Dynamics interactions

Mattia Vettori, Federico Franco, Sergio Fernández, Guillem Pey, VladMartin Diaconescu, Josep M. Luis, Julio Lloret‐Fillol
Molecular Electrocatalyst Enables Direct Electrochemical Capture and Conversion of CO₂ up to Atmospheric Concentration
Angew Chem Int Ed, 2026, 65, e8293935
DOI: 10.1002/anie.8293935
OpenAccess: Link
Keywords: Computational chemistry, Electron and energy transfer, Homogeneous catalysis, Joint Exp-Comp, Organometallics

Nikos Siakavaras, Arnau Call, Massimo Bietti, Miquel Costas
Desymmetrization of Malonic Monoesters and Malonic Acids via Enantioselective Catalytic C(sp³)─H Oxidation
Angew. Chem. Int. Ed., 2026, , 1433-7851
DOI: 10.1002/anie.1030779
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Ligand design, Oxidation, Sustainable Catalysis

Sergio García-Dalí, Javier Quílez-Bermejo, Denis Diatlov, Wouter Marchal, Elien Derveaux, Jimena Castro-Gutiérrez, María T. Izquierdo, Lluís Blancafort, Alain Celzard, Vanessa Fierro
Tuning surface phosphorus chemistry in metal-free carbon electrocatalysts for enhanced hydrogen evolution
Carbon, 2026, 253, 121425-
DOI: 10.1016/j.carbon.2026.121425
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Sustainable Catalysis

Ouissam El Bakouri, Simon T. Clausing, Lluís Blancafort
Hydride Transfer Limits Hydrogen Evolution Efficiency With Zn Porphyrin Photocatalysts
Chemistry — An Asian Journal, 2026, 21, ASAP-
DOI: 10.1002/asia.70665
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry, Excited states, Homogeneous catalysis

TusharKanti Das, Marcin Jesionek, MuhammadDanish Ali, Sayan Ganguly, Albert Poater
Advancing sustainability: circular economy strategies for fibrous polymer composites
Cleaner Materials, 2026, 19, 100381-
DOI: 10.1016/j.clema.2026.100381
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Nanomaterials, Predictive Chemistry, Sustainable Catalysis