A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal-ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes. - Gilles Frison; Gilles Ohanessian (J. Comput. Chem., 2008)

Estimating π binding energy of N-Heterocyclic carbenes: The role of polarization. - Elixabete Rezabal; Gilles Frison (J. Comput. Chem., 2015)