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Results: 7

Judit Masdemont, Jesús A. Luque-Urrutia, Martí Gimferrer, David Milstein, Albert Poater
Mechanism of Coupling of Alcohols and Amines To Generate Aldimines and H2 by a Pincer Manganese Catalyst
ACS Catal., 2019, 9, 1662-1669
DOI: 10.1021/acscatal.8b04175
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Jesús A. Luque-Urrutia, Miquel Solà, Albert Poater
The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst
Catalysis Today, 2019, [], ASAP-
DOI: 10.1016/j.cattod.2019.12.005
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Sustainable Catalysis

Miquel Solà, JesúsAntonio Luque-Urrutia, Albert Poater
Do carbon nano‐onions behave as nanoscopic Faraday cages? A comparison of the reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240
Chem. Eur. J., 2019, [], ASAP-
DOI: 10.1002/chem.201904650
Keywords: Catalysis, Confined space, Fullerenes, Nanocages, Reaction mechanisms

Jesús Antonio Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater
Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols
J. Am. Chem. Soc., 2019, 141, 2398-2403
DOI: 10.1021/jacs.8b11308
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Jesús Antonio Luque-Urrutia, Martí Gimferrer, Èric Casals-Cruañas, Albert Poater
In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co
Catalysts, 2017, 7, 389
DOI: 10.3390/catal7120389
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

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

Giulia Magi Meconi, Sai Vikrama Chaitanya Vummaleti, Jesús Antonio Luque-Urrutia, Paola Belanzoni, Steven P. Nolan, Heiko Jacobsen, Luigi Cavallo, Miquel Solà, Albert Poater
Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
Organometallics, 2017, 36, 2088–2095
DOI: 10.1021/acs.organomet.7b00114
Keywords: Cross-coupling reactions

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