Accelerating VASP electronic structure calculations using graphic processing units. - Mohamed Hacene; Ani Anciaux-Sedrakian; Xavier Rozanska; Diego Klahr; Thomas Guignon; Paul Fleurat-Lessard (J. Comput. Chem., 2012)

QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface. - Torsten Kerber; Rachel Nathaniel Kerber; Xavier Rozanska; Philippe Sautet; Paul Fleurat-Lessard (J. Comput. Chem., 2013)

Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces". - Stephan N. Steinmann; Paul Fleurat-Lessard; Andreas W. Götz; Carine Michel 001; Rodrigo Ferreira de Morais; Philippe Sautet (J. Comput. Chem., 2017)

New insights in chemical reactivity from quantum chemical topology. - Johanna Klein; Paul Fleurat-Lessard; Julien Pilmé (J. Comput. Chem., 2021)