Publications

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Results: 621

Massimo Christian D’Alterio, Yu-Chao Yuan, Christian Bruneau, Giovanni Talarico, Rafael Gramage-Doria and Albert Poater
Base-controlled, product switch in the ruthenium-catalyzed protodecarbonylation of phthalimides: a mechanistic study
Catal. Sci. Technol., 2020, 10, 180-186
DOI: 10.1039/C9CY02047K
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Prapussorn Yingcharoen, Wuttichai Natongchai, Albert Poater, Valerio D’Elia
Intertwined chemistry of hydroxyl hydrogen-bond donors, epoxides and isocyanates in the organocatalytic synthesis of oxazolidinonesversus isocyanurates: rational catalytic investigation and mechanistic understanding
Catal. Sci. Technol. , 2020, 10, 5544-5558
DOI: 10.1039/D0CY00987C
Keywords: Catalysis, Computational chemistry, Cycloaddition, Reaction mechanisms, Sustainable Catalysis

Guangchen Li, Tongliang Zhou, Albert Poater, Luigi Cavallo, Steven P. Nolan, Michal Szostak
Buchwald-Hartwig Cross-Coupling of Amides (Transamidation) by Selective N–C(O) Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(allyl)Cl] Precatalysts: Catalyst Evaluation and Mechanism
Catal. Sci. Technol., 2020, 10, 710-716
DOI: 10.1039/C9CY02080B
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Jesús A. Luque-Urrutia, Miquel Solà, Albert Poater
The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst
Catal. Today, 2020, 358, 278-283
DOI: 10.1016/j.cattod.2019.12.005
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Sustainable Catalysis

Gerard Pareras, Davide Tiana, Albert Poater
MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition
Catalysts, 2020, 10, 687-
DOI: 10.3390/catal10060687
Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Supramolecular chemistry

Dandan Chen, Dariusz Szczepanik, Jun Zhu, Miquel Solà
All-metal Baird aromaticity
Chem. Commun., 2020, 56, 12522-12525
DOI: 10.1039/D0CC05586G
Keywords: Aromaticity, Chemical bonding, Excited states, Organometallics

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Photoinduced electron transfer in nanotube⊃C₇₀ inclusion complexes: pheninevs . nanographene nanotubes
Chem. Commun., 2020, 56, 12624-12627
DOI: 10.1039/D0CC04261G
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Cyclo[18]carbon: the smallest all-carbon electron acceptor
Chem. Commun., 2020, 56, 352-355
DOI: 10.1039/c9cc08399e
Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Photochemistry

Walid Al Maksoud, Aya Saidi, ManojaK. Samantaray, Edy Abou-Hamad, Albert Poater, Samy Ould-Chikh, Xianrong Guo, Erjia Guan, Tao Ma, Bruce C. Gates, Jean-Marie Basset
Docking of tetra-methyl zirconium to the surface of silica: a well-defined pre-catalyst for conversion of CO₂ to cyclic carbonates
Chem. Commun., 2020, 56, 3528-3531
DOI: 10.1039/C9CC07383C
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Dymytrii Listunov, Ole Hammerich, Irving Caballero-Quintana, Albert Poater, Cécile Barthes, Carine Duhayon, Mie Højer Larsen, José-Luis Maldonado, Gabriel Ramos-Ortiz, MogensBrøndsted Nielsen, Valérie Maraval, Remi Chauvin
Core carbo-mer of an extended tetrathiafulvalene: redox-controlled reversible conversion to a carbo-benzenic dication
Chem. Eur. J., 2020, 26, 10707-10711
DOI: 10.1002/chem.202001700
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron and energy transfer, Excited states