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Results: 547

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

Laia Arnedo , Remi Chauvin, Albert Poater
Olefin Metathesis with Ru-Based Catalysts Exchanging the Typical N-Heterocyclic Carbenes by a Phosphine–Phosphonium Ylide
Catalysts, 2017, 7, 85
DOI: 10.3390/catal7030085

Charlotte Seck, Mbaye Diagne Mbaye, Sébastien Coufourier, Alexis Lator, Jean-François Lohier, Albert Poater, Thomas R. Ward, Sylvain Gaillard, Jean-Luc Renaud
Alkylation of Ketones Catalyzed by Bifunctional Iron Complexes: From Mechanistic Understanding to Application
Chem. Cat. Chem., 2017, 9, 4410-4416
DOI: 10.1002/cctc.201701241
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Miquel Solà
Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures
Chem. Commun., 2017, 53, 4140-4143
DOI: 10.1039/C7CC01750B

Mireia Rovira, Lucie Jašíková, Erik Andris, Ferran Acuña-Parés, Marta Soler, Imma Güell, Ming-Zheng Wang, Laura Gomez, Josep M. Luis, Jana Roithová, Xavi Ribas
Cu^I/Cu^III prototypical organometallic mechanism for the deactivation of an active pincer-like Cu^{I catalyst in Ullmann-type couplings}
Chem. Commun., 2017, 53, 8786-8789
DOI: 10.1039/C7CC04491G

Óscar Torres, Miquel Solà, Anna Roglans, Anna Pla-Quintana
Unusual reactivity of rhodium carbenes with allenes: an efficient asymmetric synthesis of methylenetetrahydropyran scaffolds
Chem. Commun., 2017, 53, 9922-9925
DOI: 10.1039/C7CC04803C

Mireia Rovira, Steven Roldán-Gómez, Vlad Martin-Diaconescu, Christopher J. Whiteoak, Anna Company, Josep M. Luis, Xavi Ribas
Trifluoromethylation of a well-defined square planar aryl-Ni(II) complex involving Ni(III)/CF3· and Ni(IV)-CF3 intermediate species
Chem. Eur. J., 2017, 23, 11662-11668
DOI: 10.1002/chem.201702168

Daniel Cassú, Teodor Parella, Miquel Solà, Anna Pla-Quintana, Anna Roglans
Rhodium-catalysed [2+2+2] cycloaddition reactions of linear allene-ene-ynes to afford fused tricyclic scaffolds. Insights into the mechanism
Chem. Eur. J., 2017, 23, 14889-14899
DOI: 10.1002/chem.201703194

Albert Artigas, Agustí Lledó, Anna Pla-Quintana, Anna Roglans, Miquel Solà
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C₆₀ Catalyzed by Wilkinson’s Catalyst
Chem. Eur. J., 2017, 23, 5067–15072
DOI: 10.1002/chem.201702494
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Fullerenes, Organometallics

Sergei F. Vyboishchikov
A Simple Local Correlation Energy Functional for Spherically Confined Atoms from ab Initio Correlation Energy Density
Chem. Phys. Chem., 2017, 18, 3478–3484
DOI: 10.1002/cphc.201700774