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Results: 561

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

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, [], ASAP-
DOI: 10.1002/adsc.202201277
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, 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, [], ASAP-
DOI: 10.1002/anie.202215163
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis

Gibu George, Sergio Posada-Pérez, Albert Poater, Miquel Solà
Density Functional Investigation of the Interaction of H2O with Spinel Li1-xMn2O4 Surfaces: Implications for Aqueous Li-ion Batteries
Applied Surface Science, 2023, [], 155822-
DOI: 10.1016/j.apsusc.2022.155822
Keywords: Chemical bonding, Density Functional Theory, Electron and energy transfer

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, [], ASAP-
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

Julia Heitkämper, Sergio Posada, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater
A non expected alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand
Chemistry A European J, 2023, [], ASAP-
DOI: 10.1002/chem.202300193
Keywords: Aromaticity, Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Gibu George, Olga A. Stasyuk, Alexander A. Voityuk, Antony J. Stasyuk, Miquel Solà
Excited state processes in supramolecular complexes of cyclic dibenzopyrrolopyrroles isomers with C60 fullerene
Chemistry A European J, 2023, [], ASAP-
DOI: 10.1002/chem.202300503
Keywords: Aromaticity, Electron and energy transfer, Excited states, Photovoltaic materials, Supramolecular chemistry

Amene Rahbar, Bruno Falcone, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
Chain Walking in the AlCl₃ Catalyzed Cationic Polymerization of α‐Olefins
ChemPlusChem, 2023, 88, ASAP-
DOI: 10.1002/cplu.202200432
Keywords: Chemical bonding, Computational chemistry, Reaction mechanisms, Spectroscopy

Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Albert Poater
H-bonding Leading to Latent Initiators for Olefin Metathesis Polymerization
Faraday Discuss., 2023, [], ASAP-
DOI: 10.1039/D2FD00163B
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis