Publications

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Results: 79

Guangchen Li, Peng Lei, Michal Szostak, Èric Casals-Cruañas, Albert Poater, Luigi Cavallo, Steven P. Nolan
Mechanistic Study of Suzuki-Miyaura Cross-Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
ChemCatChem, 2018, 10, 3096-3106
DOI: 10.1002/cctc.201800511
Keywords: Computational chemistry, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Well-Defined Phosphine-Free Iron-CatalyzedN -Ethylation andN -Methylation of Amines with Ethanol and Methanol
Org. Lett., 2018, 20, 5985-5990
DOI: 10.1021/acs.orglett.8b02080
Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms

Martí Gimferrer, Yasunori Minami, Yuta Noguchi, Tamejiro Hiyama, Albert Poater
Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes
Organometallics, 2018, 37, 1456-1461
DOI: 10.1021/acs.organomet.8b00102
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo
Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization
Progress in Polymer Science, 2018, 84, 89-114
DOI: 10.1016/j.progpolymsci.2018.06.005
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand
ACS Catal, 2017, 7, 8176–8183
DOI: 10.1021/acscatal.7b02737
Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Jesús Antonio Luque-Urrutia, Albert Poater
The Fundamental Noninnocent Role of Water for the Hydrogenation of Nitrous Oxide by PNP Pincer Ru-based Catalysts
Inorg. Chem., 2017, 56, 14383–14387
DOI: 10.1021/acs.inorgchem.7b02630
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Lorenzo Piola, José A. Fernández-Salas, Fady Nahra, Albert Poater, Luigi Cavallo, Steven P. Nolan
Ruthenium-catalysed decomposition of formic acid: Fuel cell and catalytic applications
Molecular Catalysis, 2017, 440, 184-189
DOI: 10.1016/j.mcat.2017.06.021
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sunatda Arayachukiat, Prapussorn Yingcharoen, Sai V. C. Vummaleti, Luigi Cavallo, Albert Poater, Valerio D’Elia
Cycloaddition of CO₂ to challenging N-tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights
Molecular Catalysis, 2017, 443, 280-285
DOI: 10.1016/j.mcat.2017.10.023
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Valerio D’Elia, Amylia A. Ghani, Antoine Monassier, Julien Sofack-Kreutzer, Jeremie D. A. Pelletier, Markus Drees, Sai V. C. Vummaleti, Albert Poater, Luigi Cavallo, Mirza Cokoja, Jean-Marie Basset, Fritz.E. Kühn
Dynamics of the NbCl5 -Catalyzed Cycloaddition of Propylene Oxide and CO2 : Assessing the Dual Role of the Nucleophilic Co-Catalysts
Chem. Eur. J. , 2014, 20, 11870-11882
DOI: 10.1002/chem.201400324
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis