Predicting deprotonation sites using alchemical derivatives 

Electronic structure of first and second row atoms under harmonic confinement 

Variation of the Electrophilicity Index along the Reaction Path 

Exchange energy functional from a Pauli correlationfactor model 

Effect of Ni and Pd on the geometry, electronic properties, and active sites of copper clusters 

Theoretical study of the interaction of molecular oxygen with copper clusters 

An aromaticity scale based on the topological analysis of the electron localization function including σ and π contributions 

Isobutane as a probe of the structure of 1alkyl3methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids 

Modified genetic algorithms to model cluster structures in medium-size silicon clusters 

On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters