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Results: 1619

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, ASAP-
DOI: 10.1002/aoc.6850
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Supramolecular chemistry

Gibu George, Sergio Posada-Pérez, Albert Poater, Miquel Solà
Density Functional Investigation of the Interaction of H2O with Spinel Li1-xMn2O4 Surfaces: Implications for Aqueous Li-ion Batteries
Applied Surface Science, 2022, [], 155822-
DOI: 10.1016/j.apsusc.2022.155822
Keywords: Chemical bonding, Density Functional Theory, Electron and energy transfer

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

Míriam Pujals, Tània Pèlachs, Carles Fuertes-Espinosa, Teodor Parella, Marc Garcia-Borràs, Xavi Ribas
Regioselective access to orthogonal Diels-Alder C60 bis-adducts and tris-heteroadducts via supramolecular mask strategy
Cell Reports Physical Science, 2022, 3, 100992-
DOI: 10.1016/j.xcrp.2022.100992
Keywords: Confined space, Fullerenes, Nanocages, Predictive Chemistry, 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, 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

Lorena Capdevila, Judith Sala, Lutz Ackermann, Xavi Ribas
Nickel‐catalyzed Csp2‐OMe functionalization for chemoselective aromatic homologation en route to nanographenes
Chem. Eur. J., 2022, 28, e202200625
DOI: 10.1002/chem.202200625
Keywords: Catalysis, Cycloaddition, Organometallics, Reaction mechanisms, Sustainable Catalysis

Pau Font, Hugo Valdés, Gregorio Guisado-Barrios, Xavi Ribas

Hemilabile MIC^N ligands allow oxidant-free Au(i )/Au(iii ) arylation-lactonization of γ-alkenoic acids
Chem. Sci., 2022, 13, 9351-9360
DOI: 10.1039/D2SC01966C
Keywords: Catalysis, Cross-coupling reactions, High-valent metal complexes, Organometallics

Martí Gimferrer, Sergi Danés, Eva Vos, CemB. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, DiegoM. Andrada
The oxidation state in low-valent beryllium and magnesium compounds
Chem. Sci., 2022, [], ASAP-
DOI: 10.1039/D2SC01401G
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis

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