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Results: 64

Jordi Poater, Sílvia Escayola, Albert Poater, Francesc Teixidor, Henrik Ottosson, Clara Viñas, Miquel Solà
Single─Not Double─3D-Aromaticity in an OxidizedCloso Icosahedral Dodecaiodo-Dodecaborate Cluster
J. Am. Chem. Soc., 2023, [], ASAP-
DOI: 10.1021/jacs.3c07335
Keywords: Aromaticity, Chemical bonding, Excited states, Nanomaterials

Sílvia Escayola, Nathalie Proos Vedin, Albert Poater, Henrik Ottosson, Miquel Solà
In the quest of Hückel‐Hückel and Hückel‐Baird double aromatic tropylium (tri)cation and anion derivatives
J. Phys. Chem., 2023, 36, e4447
DOI: 10.1002/poc.4447
Keywords: Aromaticity, Chemical bonding, Excited states

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

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

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

Zahra Asadi, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Sergio Posada-Pérez, Miquel Solà, Naeimeh Bahri-Laleh, Albert Poater
Lubricant hydrogenation over a functionalized clay‐based Pd catalyst: A combined computational and experimental study
Applied Organom Chemis, 2022, 36, e6850
DOI: 10.1002/aoc.6850
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Supramolecular chemistry

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, 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

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