A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water. - Iñaki Tuñón; Marilia T. C. Martins-Costa; Claude Millot; Manuel F. Ruiz-López; Jean-Louis Rivail (J. Comput. Chem., 1996)

Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case. - Margarita Isabel Bernal-Uruchurtu; Marilia T. C. Martins-Costa; Claude Millot; Manuel F. Ruiz-López (J. Comput. Chem., 2000)

OPEP: A tool for the optimal partitioning of electric properties. - János G. Ángyán; Christophe Chipot; François Dehez; Christof Hättig; Georg Jansen; Claude Millot (J. Comput. Chem., 2003)

Dipole and quadrupole polarizabilities of the water molecule as a function of geometry. - Oleksandr Loboda; Francesca Ingrosso; Manuel F. Ruiz-López; Heribert Reis; Claude Millot (J. Comput. Chem., 2016)