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Results: 217

Jordi Vila, Miquel Solà, Thierry Achard, Stéphane Bellemin-Laponnaz, Anna Pla-Quintana, Anna Roglans
Rh(I) Complexes with Hemilabile Thioether-Functionalized NHC Ligands as Catalysts for [2 + 2 + 2] Cycloaddition of 1,5-Bisallenes and Alkynes
ACS Catal., 2023, [], 3201-3210
DOI: 10.1021/acscatal.2c05790
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms

Johann B. Kasper, Laia Vicens, C.Maurits de Roo, Ronald Hage, Miquel Costas, Wesley R. Browne
Reversible Deactivation of Manganese Catalysts in Alkene Oxidation and H₂ O₂ Disproportionation
ACS Catal., 2023, 13, 6403-6415
DOI: 10.1021/acscatal.3c00866
Keywords: Homogeneous catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable Catalysis

Jonathan Trouvé, Purushothaman Rajeshwaran, Michele Tomasini, Antoine Perennes, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria
Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights
ACS Catal., 2023, [], 7715-7729
DOI: 10.1021/acscatal.3c01742
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

Roger Monreal-Corona, Àlex Díaz-Jiménez, Anna Roglans, Albert Poater, Anna Pla-Quintana
Indolizine synthesis through annulation of pyridinium 1,4‐thiolates and copper carbenes: a predictive catalysis approach
Adv Synth Catal, 2023, 365, 760-766
DOI: 10.1002/adsc.202201277
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

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, [], []
DOI: 10.1002/adsc.202301189
Keywords: Cycloaddition, Joint Exp-Comp, Organometallics, Photovoltaic materials, Reaction mechanisms

Àlex Díaz-Jiménez, Roger Monreal-Corona, Albert Poater, María Álvarez, Elena Borrego, PedroJ. Pérez, Ana Caballero, Anna Roglans, Anna Pla-Quintana
Intramolecular Interception of the Remote Position of Vinylcarbene Silver Complex Intermediates by C(sp3)−H Bond Insertion
Angew Chem Int Ed, 2023, 62, e202215163
DOI: 10.1002/anie.202215163
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis

Lole Jurado, Jerome Esvan, Ligia A. Luque-Álvarez, Luis F. Bobadilla, José A. Odriozola, Sergio Posada-Pérez, Albert Poater, Aleix Comas-Vives, M. Rosa Axet
Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction
Catal. Sci. Technol., 2023, 13, 1425-1436
DOI: 10.1039/d2cy02094g
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Sergio Posada-Pérez, Miquel Solà, Albert Poater
Carbon Dioxide Conversion on Supported Metal Nanoparticles: A Brief Review
Catalysts, 2023, 13, 305-
DOI: 10.3390/catal13020305
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Johann B. Kasper, Pattama Saisaha, Maurits de Roo, Mitchell J. Groen, Laia Vicens, Margarida Borrell, Johannes W. de Boer, Ronald Hage, Miquel Costas, Wesley R. Browne
A Common Active Intermediate in the Oxidation of Alkenes, Alcohols and Alkanes with H₂ O₂ and a Mn(II)/Pyridin‐2‐Carboxylato Catalyst
ChemCatChem, 2023, 15, e202201072
DOI: 10.1002/cctc.202201072
Keywords: Catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable Catalysis

Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Albert Poater
Au Single Metal Atom for Carbon Dioxide Reduction Reaction
Chemistry, 2023, 5, 1395-1406
DOI: 10.3390/chemistry5020095
Keywords: Computational chemistry, Homogeneous catalysis, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis