Mechanism of side reactions in alkane C-H bond functionalization by diazo compounds catalyzed by Ag and Cu homoscorpionate complexes — A DFT study
ChemCatChem 2011, 3, 1646-1652.
Phosphine and solvent effects on oxidative addition of CH3Br to Pd(PR3) and Pd(PR3)2 complexes
COVER Dalton Trans. 2011, 40, 11089-11094.
Aromatic versus benzylic CH bond activation of alkylaromatics by a transient η2-cyclopropene complex
Organometallics 2011, 30, 3999-4007.
A computational study on the role of chiral N-oxides in enantioselective Pauson–Khand reactions
Chem. Eur. J. 2011, 17, 10050-10057.
Quantum mechanics/molecular mechanics methods can be more accurate than full quantum mechanics in systems involving dispersion correlations
Phys. Chem. Chem. Phys. 2011, 13, 10520-10526.
Mechanistic and computational studies of the atom transfer radical addition of CCl4 to styrene catalyzed by copper homoscorpionate complexes
Inorg. Chem. 2011, 50, 2458-2467.
The importance of conformational search: A test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling
Theor. Chem. Acc. 2011, 128, 639-646.
Mechanism of the gold-catalyzed cyclopropanation of alkenes with 1,6-enynes
Chem. Sci. 2011, 2, 141-149.