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Results: 544

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

Sukhmanpreet Kaur, Vijay Kumar, Mohit Chawla, Luigi Cavallo, Albert Poater, Niraj Upadhyay
Pesticides Curbing Soil Fertility: Effect of Complexation of Free Metal Ions
Front. Chem., 2017, 5, 43
DOI: 10.3389/fchem.2017.00043

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

Terry Chu, Sergei F. Vyboishchikov, Bulat M. Gabidullin, Georgii I. Nikonov
Unusual Reactions of NacNacAl with Urea and Phosphine Oxides
Inorg. Chem., 2017, 56, 5993-5997
DOI: 10.1021/acs.inorgchem.7b00716
Keywords: Computational chemistry, Organometallics