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)

Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling. - Marilia T. C. Martins-Costa; Manuel F. Ruiz-López (J. Comput. Chem., 2017)