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Results: 40

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

Arash Shams, Samahe Sadjadi, Josep Duran, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh
Effect of support hydrophobicity of halloysite‐based catalysts on the polyalphaolefin hydrofinishing performance
Appl. Organomet. Chem., 2022, 36, e6719
DOI: 10.1002/aoc.6719
Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Eva Pump, Albert Poater, Naeimeh Bahri-Laleh, Raffaele Credendino, Luigi Serra, Vittorio Scarano, Luigi Cavallo
Regio, stereo and chemoselectivity of 2nd generation Grubbs ruthenium-catalyzed olefin metathesis
Catal. Today, 2022, 388-389, 394-402
DOI: 10.1016/j.cattod.2020.04.071
Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Albert Poater
Never too late: Stereoselective alkyne semi-hydrogenation by Ir catalysis
Chem Catalysis, 2022, 2, 1245-1246
DOI: 10.1016/j.checat.2022.05.025
Keywords: Catalysis, Chemical bonding, Organometallics, Sustainable Catalysis

Michele Tomasini, Lucia Caporaso, Jonathan Trouvé, Jordi Poater, Rafael Gramage-Doria, Albert Poater
Unravelling Enzymatic Features in a Supramolecular Iridium Catalyst by Computational Calculations
Chem-Eur. J., 2022, [], ASAP-
DOI: 10.1002/chem.202201970
Keywords: Catalysis, Organometallics, Sustainable Catalysis

Michele Tomasini, Jin Zhang, Hui Zhao, Emili Besalú, Laura Falivene, Lucia Caporaso, Michal Szostak, Albert Poater
A predictive journey towardstrans -thioamides/amides
Chem. Commun., 2022, 58, 9950-9953
DOI: 10.1039/D2CC04228B
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Magdalena Dolna, Michał Nowacki, Oksana Danylyuk, Artur Brotons-Rufes, Albert Poater, Michał Michalak
NHC–BIAN–Cu(I)-Catalyzed Friedländer-Type Annulation of 2-Amino-3-(per)fluoroacetylpyridines with Alkynes on Water
J. Org. Chem., 2022, 87, 6115-6136
DOI: 10.1021/acs.joc.2c00380
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Saleh Yousefi, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh, Mehrsa Emami, Samahe Sadjadi, Seyed Amin Mirmohammadi, Michele Tomasini, Eduard Bardají, Albert Poater
An efficient initiator system containing AlCl3 and supported ionic-liquid for the synthesis of conventional grade polyisobutylene in mild conditions
Journal of Molecular Liquids, 2022, [], 120381-
DOI: 10.1016/j.molliq.2022.120381
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

Roger Monreal-Corona, Emili Besalú, Anna Pla-Quintana, Albert Poater
A predictive chemistry DFT study of N₂ O functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds
Org. Chem. Front., 2022, 9, 4347-4357
DOI: 10.1039/D2QO00589A
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Yu-Chao Yuan, Qiu-Li Lu, Xiao-Tong Zhu, Sergio Posada-Pérez, Miquel Solà, Albert Poater, Thierry Roisnel, Rafael Gramage-Doria
Precise control of the site selectivity in ruthenium-catalyzed C–H bond amidations using cyclic amides as powerful directing groups
Org. Chem. Front., 2022, [], ASAP-
DOI: 10.1039/D2QO01434C
Keywords: Catalysis, Organometallics, Predictive Chemistry, Sustainable Catalysis