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Results: 12

Sergio Fernández, Federico Franco, Marta Martínez Belmonte, Sofia Friães, Beatriz Royo, Josep M. Luis, Julio Lloret-Fillol
Decoding the CO2 Reduction Mechanism of a Highly Active Organometallic Manganese Electrocatalyst: Direct Observation of a Hydride Intermediate and Its Implications
ACS Catal., 2023, 13, 10375-10385
DOI: 10.1021/acscatal.3c01430
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Sustainable Catalysis

Judith Münch, Jordi Soler, Nicole Hünecke, Dominik Homann, Marc Garcia-Borràs, Martin J. Weissenborn
Computational-Aided Engineering of a Selective Unspecific Peroxygenase toward Enantiodivergent β-Ionone Hydroxylation
ACS Catal., 2023, 13, 8963-8972
DOI: 10.1021/acscatal.3c00702
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Cristina Castanyer, Albert Artigas, Nil Insa-Carreras, Miquel Solà, Anna Pla-Quintana, Anna Roglans
Rh-Catalyzed Cycloaddition of C60 with Enynes: Unveiling the Mechanistic Pathway
Adv. Synth. Catal., 2023, 366, 862-869
DOI: 10.1002/adsc.202301189
OpenAccess: –
Keywords: Cycloaddition, Joint Exp-Comp, Organometallics, Photovoltaic materials, Reaction mechanisms

Carla Calvó-Tusell, Zhen Liu, Kai Chen, Frances H. Arnold, Marc Garcia-Borràs
Reversing the Enantioselectivity of Enzymatic Carbene N–H Insertion Through Mechanism‐Guided Protein Engineering
Angew Chem Int Ed, 2023, 62, e202303879
DOI: 10.1002/anie.202303879
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Kevin Bevernaege, Nikolaos V. Tzouras, Albert Poater, Luigi Cavallo, Steven P. Nolan, Fady Nahra, Johan M. Winne
Site selective gold(i )-catalysed benzylic C–H aminationvia an intermolecular hydride transfer to triazolinediones
Chem. Sci., 2023, 14, 9787-9794
DOI: 10.1039/D3SC03683A
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics

Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Georgii Nikonov
Base‐stabilized phosphinidene oxide, imide and sulfide
Chemistry A European J, 2023, 29, e202301842
DOI: 10.1002/chem.202301842
OpenAccess: –
Keywords: Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Basheer Chanbasha, Miquel Costas, Jorge Echeverría, Odile Eisenstein, Mark Greenhalgh, Pierre Kennepohl, Adam Kirrander, PimR. Linnebank, StuartA. Macgregor, KamranT. Mahmudov, Carlos Martín-Fernández, Eva Meeus, Josh Morris, RobinN. Perutz, Albert Poater, JoostN.H. Reek, Ian Rouse, Dean Toste, Cristina Trujillo, ThomasR. Ward, JuliaA. Weinstein, AndrewS. Weller
Model – state-of-the-art modelling and computational analysis of reactive sites: general discussion
Faraday Discuss., 2023, 244, 336-355
DOI: 10.1039/D3FD90015K
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Sustainable Catalysis

Torsten Beweries, MichaelR. Buchmeiser, FrancesE. Bugden, NeilR. Champness, Basheer Chanbasha, Miquel Costas, Jorge Echeverria, Odile Eisenstein, Calum Ferguson, JoeC. Goodall, Rafael Gramage-Doria, Mark Greenhalgh, Matthew Gyton, Rens Ham, Pierre Kennepohl, Bartosz Lewandowski, Wei-Chun Liu, StuartA. Macgregor, KamranT. Mahmudov, Eva Meeus, Josh Morris, Pinkie Ntola, TatjanaN. Parac-Vogt, RobinN. Perutz, Albert Poater, David Powers, Paul R. Raithby, Joost N. H. Reek, Imogen Riddell, Thomas R. Ward, Andrew S. Weller, Helma Wennemers
Make – underpinning concepts of the synthesis of systems where non-covalent interactions are important: general discussion
Faraday Discuss., 2023, 244, 434-454
DOI: 10.1039/D3FD90012F
OpenAccess: –
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Non-covalent interactions, Organometallics

Ignacio Sancho, Marta Navarro, Marc Montilla, Pedro Salvador, Cristina Santamaría, Josep M. Luis, Alberto Hernán-Gómez
Ti(III) Catalysts for CO2 /Epoxide Copolymerization at Unusual Ambient Pressure Conditions
Inorg. Chem., 2023, 62, 14873-14887
DOI: 10.1021/acs.inorgchem.3c01249
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Mostafa Ahmadi, Albert Poater, Sebastian Seiffert
Self-Sorting of Transient Polymer Networks by the Selective Formation of Heteroleptic Metal–Ligand Complexes
Macromolecules, 2023, 56, 1390-1401
DOI: 10.1021/acs.macromol.2c02046
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Supramolecular chemistry

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