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Sílvia Escayola, Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Francesco Ragone, Luigi Cavallo, Miquel Solà, Albert Poater
Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization
Theor Chem Acc, 2021, 140, 49
DOI: 10.1007/s00214-021-02747-8
OpenAccess: –
Keywords: Aromaticity, High-valent metal complexes, Organometallics, Reaction mechanisms

Kallol Ray, Katrin Warm, Inés Monte Pérez, Uwe Kuhlmann, Peter Hildebrandt, Erik Farquhar, Marcel Swart
Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates
Z. Anorg. Allg. Chem., 2021, 647, 1495-1502
DOI: 10.1002/zaac.202100092
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy

Anibal Cuetos, Javier Iglesias-Fernández, Hamid-Reza Danesh-Azari, Erna Zukic, Adam Dowle, Sílvia Osuna, Gideon Grogan
Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms
ACS Catal., 2020, 10, 11136-11146
DOI: 10.1021/acscatal.0c02958
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Sébastien Coufourier, Quentin Gaignard Gaillard, Jean-François Lohier, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud
Hydrogenation of CO₂ , Hydrogenocarbonate, and Carbonate to Formate in Water using Phosphine Free Bifunctional Iron Complexes
ACS Catal., 2020, 10, 2108-2116
DOI: 10.1021/acscatal.9b04340
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Margarida Borrell, Sergio Gil-Caballero, Massimo Bietti, Miquel Costas
Site-Selective and Product Chemoselective Aliphatic C–H Bond Hydroxylation of Polyhydroxylated Substrates
ACS Catal., 2020, 10, 4702-4709
DOI: 10.1021/acscatal.9b05423
OpenAccess: –
Keywords: Catalysis, Oxidation

Liliana Calzadiaz-Ramirez, Carla Calvó-Tusell, Gabriele M. M. Stoffel, Steffen N. Lindner, Sílvia Osuna, Tobias J. Erb, Marc Garcia-Borràs, Arren Bar-Even, Carlos G. Acevedo-Rocha
In Vivo Selection for Formate Dehydrogenases with High Efficiency and Specificity toward NADP⁺
ACS Catal., 2020, 10, 7512-7525
DOI: 10.1021/acscatal.0c01487
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Laia Vicens, Giorgio Olivo, Miquel Costas
Rational Design of Bioinspired Catalysts for Selective Oxidations
ACS Catal., 2020, 10, 8611-8631
DOI: 10.1021/acscatal.0c02073
OpenAccess: –
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Mònica Rodríguez, Gemma Font, Joel Nadal-Moradell, Alberto Hernán-Gómez, Miquel Costas
Iron‐Catalyzed Intermolecular Functionalization of Non‐Activated Aliphatic C−H Bondsvia Carbene Transfer
Adv. Synth. Catal., 2020, 362, 5116-5123
DOI: 10.1002/adsc.202000817
OpenAccess: –
Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable Catalysis

Torsten Ampßler, Georg Monsch, Jens Popp, Tobias Riggenmann, Pedro Salvador, Daniel Schröder, Peter Kluefers
Not Guilty on Every Count: the ‘Non‐Innocent’ Nitrosyl Ligand in the Framework of IUPAC’s Oxidation‐State Formalism
Angew. Chem. Int. Ed., 2020, 59, 12381-12386
DOI: 10.1002/anie.202003122
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Real-space analysis, Spectroscopy

Aitao Li, Carlos G. Acevedo-Rocha, Lorenzo D’Amore, Jinfeng Chen, Yaqin Peng, Marc Garcia-Borràs, Chenghua Gao, Jinmei Zhu, Harry Rickerby, Sílvia Osuna, Jiahai Zhou, Manfred T. Reetz
Regio‐ and Stereoselective Steroid Hydroxylation at C7 by Cytochrome P450 Monooxygenase Mutants
Angew. Chem. Int. Ed. , 2020, 59, 12499-12505
DOI: 10.1002/anie.202003139
OpenAccess: Link
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions