Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein. - Christophe Chipot; Xavier Rozanska; Surjit B. Dixit (J. Comput. Aided Mol. Des., 2005)

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)

Quantitative Kinetic Model of CO2 Absorption in Aqueous Tertiary Amine Solvents. - Xavier Rozanska; Erich Wimmer; Frédérick de Meyer (J. Chem. Inf. Model., 2021)