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Results: 799

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

Miquel Solà
Why Aromaticity Is a Suspicious Concept? Why?
Front. Chem., 2017, 5, 22
DOI: 10.3389/fchem.2017.00022

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

Marc Garcia-Borràs, Josep M. Luis, Miquel Solà, Sílvia Osuna
The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes
Inorg. Chim. Acta, 2017, 468, 38-48
DOI: 10.1016/j.ica.2017.07.044
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes

Oriol Planas, Steven Roldán-Gómez, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Anna Company, Xavi Ribas
Carboxylate-Assisted Formation of Aryl-Co(III) Masked-Carbenes in Cobalt-Catalyzed C-H Functionalization with Diazo Esters
J. Am. Chem. Soc., 2017, 139, 14649-14655
DOI: 10.1021/jacs.7b07880

Terry Chu, Sergei F. Vyboishchikov, Bulat M. Gabidullin, Georgii I. Nikonov
Oxidative Cleavage of the C=N Bond on Al(I)
J. Am. Chem. Soc., 2017, 139, 8804–8807
DOI: 10.1021/jacs.7b04841

Anand Kumar, Miquel Duran, Miquel Solà
Is coronene better described by Clar’s aromatic π-sextet model or by the AdNDP representation?
J. Comput. Chem., 2017, 38, 1606–1611
DOI: 10.1002/jcc.24801

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