Publications

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Results: 339

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
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
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Non-covalent interactions, Organometallics

Arnau Vicens, Laia Vicens, Giorgio Olivo, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas
Site-selective methylene C-H oxidation of an alkyl diamine enabled by supramolecular recognition using a bioinspired manganese catalyst
Faraday Discuss., 2023, 244, 51-61
DOI: 10.1039/D2FD00177B
Keywords: Catalysis, Oxidation, Reaction mechanisms, Supramolecular chemistry, Sustainable Catalysis

Tharinee Theerathanagorn, Anna Vidal-López, Aleix Comas-Vives, Albert Poater, Valerio D′ Elia
Cycloaddition of CO₂ to epoxides “around water”: a strategy to apply and recycle efficient water-soluble bio-based organocatalysts in biphasic media
Green Chem., 2023, 25, 4336-4349
DOI: 10.1039/D2GC04589C
Keywords: Chemical bonding, Homogeneous catalysis, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

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
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

JesúsAntonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater
Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling
Inorganics, 2023, 11, 88-
DOI: 10.3390/inorganics11020088
Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Andrea Palone, Guillem Casadevall, Sergi Ruiz-Barragan, Arnau Call, Sílvia Osuna, Massimo Bietti, Miquel Costas
C–H Bonds as Functional Groups: Simultaneous Generation of Multiple Stereocenters by Enantioselective Hydroxylation at Unactivated Tertiary C–H Bonds
J. Am. Chem. Soc., 2023, 145, 15742-15753
DOI: 10.1021/jacs.2c10148
Keywords: Computational chemistry, Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable Catalysis

Arnau Call, Giorgio Capocasa, Andrea Palone, Laia Vicens, Eric Aparicio, Najoua Choukairi Afailal, Nikos Siakavaras, MariaEugènia López Saló, Massimo Bietti, Miquel Costas
Highly Enantioselective Catalytic Lactonization at Nonactivated Primary and Secondaryγ -C–H Bonds
J. Am. Chem. Soc., 2023, 145, 18094-18103
DOI: 10.1021/jacs.3c06231
Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable Catalysis

Sergio Sisti, Marco Galeotti, Filippo Scarchilli, Michela Salamone, Miquel Costas, Massimo Bietti
Highly Selective C(sp³ )–H Bond Oxygenation at Remote Methylenic Sites Enabled by Polarity Enhancement
J. Am. Chem. Soc., 2023, 145, 22086-22096
DOI: 10.1021/jacs.3c07658
Keywords: Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable Catalysis

Mayukh Bhadra, Therese Albert, Alicja Franke, Verena Josef, Ivana Ivanović-Burmazović, Marcel Swart, Pierre Moënne-Loccoz, Kenneth D. Karlin
Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono- and Dinitrosyl SpeciesEn Route to a Cupric Hyponitrite Intermediate
J. Am. Chem. Soc., 2023, 145, 2230-2242
DOI: 10.1021/jacs.2c09874
Keywords: Computational chemistry, Reaction mechanisms, Spectroscopy, Homogeneous catalysis