Publications

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Results: 108

Shiyi Yang, Xiang Yu, Yaxu Liu, Michele Tomasini, Lucia Caporaso, Albert Poater, Luigi Cavallo, CatherineS.J. Cazin, StevenP. Nolan, Michal Szostak
Suzuki–Miyaura Cross-Coupling of Amides by N–C Cleavage Mediated by Air-Stable, Well-Defined [Pd(NHC)(sulfide)Cl] Catalysts: Reaction Development, Scope, and Mechanism
J. Org. Chem., 2023, 88, 10858-10868
DOI: 10.1021/acs.joc.3c00912
Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Organometallics, Reaction mechanisms

Roger Monreal-Corona, Miquel Solà, Anna Pla-Quintana, Albert Poater
Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism
J. Org. Chem., 2023, 88, 4619–4626
DOI: 10.1021/acs.joc.3c00080
Keywords: Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Samahe Sadjadi, Neda Abedian-Dehaghani, MajidM. Heravi, Xuemin Zhong, Peng Yuan, Josep Duran, Albert Poater, Naeimeh Bahri-Laleh
Clay-supported acidic ionic liquid as an efficient catalyst for conversion of carbohydrates to 5-hydroxymethylfurfural
Journal of Molecular Liquids, 2023, 382, 121847-
DOI: 10.1016/j.molliq.2023.121847
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Reza Bazvand, Naeimeh Bahri-Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater
Exploring microstructure of MgCl2·nEtOH adducts for Ziegler-Natta catalysts
Journal of Molecular Structure, 2023, 1291, 136098-
DOI: 10.1016/j.molstruc.2023.136098
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Hima P, Vageesh M, Michele Tomasini, Albert Poater, Raju Dey
Transition metal-free synthesis of 2-aryl quinazolines via alcohol dehydrogenation
Molecular Catalysis, 2023, 542, 113110-
DOI: 10.1016/j.mcat.2023.113110
Keywords: Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Miad Mashayekhi, Leila Moballegh, Naeimeh Bahri-Laleh, Samahe Sadjadi, Albert Poater
Ionic liquids as modifier for the oligomerization of α-olefins to reactive poly (α-olefins) via traditional AlCl3 catalyst
Molecular Catalysis, 2023, 547, 113403-
DOI: 10.1016/j.mcat.2023.113403
Keywords: Computational chemistry, Non-covalent interactions, Organometallics, Predictive Chemistry, Reaction mechanisms

Nicolas Joly, Martí Gimferrer, Sílvia Escayola, Maria Cendra, Sébastien Coufourier, Jean-François Lohier, QuentinGaignard Gaillard, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Albert Poater
Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments
Organometallics, 2023, 42, 1784-1792
DOI: 10.1021/acs.organomet.3c00025
Keywords: Aromaticity, Chemical bonding, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Sergio Posada-Pérez, Anna Vidal-López, Miquel Solà, Albert Poater
2D carbon nitride as a support with single Cu, Ag, and Au atoms for carbon dioxide reduction reaction
Phys. Chem. Chem. Phys., 2023, 25, 8574-8582
DOI: 10.1039/D3CP00392B
Keywords: Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater
Predictive catalysis: a valuable step towards machine learning
Trends in Chemistry, 2023, 5, 935-946
DOI: 10.1016/j.trechm.2023.10.005
Keywords: Chemical bonding, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Alessandra Cicolella, Massimo C. D’Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
Adv. Theory Simul., 2022, 5, 2100566
DOI: 10.1002/adts.202100566
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis