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Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep M. Luis, Miquel Solà
Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity
Chem. Commun., 2013, 49, 1220-1222
DOI: 10.1039/c2cc38390j

Quansong Li, Lluís Blancafort
A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene
Chem. Commun., 2013, 49, 5966-5968
DOI: 10.1039/c3cc41730a

Marcel Swart
A change in the oxidation state of iron: scandium is not innocent
Chem. Commun., 2013, 49, 6650-6652
DOI: 10.1039/c3cc42200c
OpenAccess: –
Keywords: Spin states, Homogeneous catalysis

Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep M. Luis, Luis Echegoyen, Miquel Solà
Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel–Hirsch adducts
Chem. Commun., 2013, 49, 8767-8769
DOI: 10.1039/c3cc44505d

Albert Poater, Laura Falivene, Luigi Cavallo, Antoni Llobet, Montserrat Rodríguez, Isabel Romero, Miquel Solà
Simple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts
Chemical Physics Letters, 2013, 577, 142-146
DOI: 10.1016/j.cplett.2013.05.032

Marcel Swart
A new family of hybrid density functionals
Chemical Physics Letters, 2013, 580, 166-171
DOI: 10.1016/j.cplett.2013.06.045

Yevhen Horbatenko, Sergei F. Vyboishchikov
Si⋅⋅⋅H Interligand Interactions in Cobalt(V) and Iridium(V) Bis(silyl)bis(hydride) Complexes
ChemPlusChem, 2013, 78, 1073-1081
DOI: 10.1002/cplu.201300174

Sílvia Osuna, Marcel Swart

Editorial (Hot Topic: Nanoreactors and Molecular Prisons)
COC, 2013, 17, 1469-1469
DOI: 10.2174/1385272811317140002
OpenAccess: –
Keywords: Computational chemistry, Confined space, Density Functional Theory

Albert Poater, Raffaele Credendino, Christian Slugovc, Luigi Cavallo
Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT
Dalton Trans., 2013, 42, 7271-7275
DOI: 10.1039/c3dt32884h

Laura Falivene, Albert Poater, Catherine S. J. Cazin, Christian Slugovc, Luigi Cavallo
Energetics of the ruthenium–halide bond in olefin metathesis (pre)catalysts
Dalton Trans., 2013, 42, 7312-7317
DOI: 10.1039/c2dt32277c