Sulphurating and coordinating properties of N,N′-thiobismorpholine towards iron carbonyls 

Interaction of Nitroxide Radicals with an Au8 Nanostructure: Theoretical and Calorimetric Studies 

Condensation of Frontier Molecular Orbital Fukui Functions 

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

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

Exchange energy functional from a Pauli correlationfactor model 

Variation of the Electrophilicity Index along the Reaction Path 

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 

How reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron transfer energies