Evaluation of Computer Hardware and Software for Scientific Calculations. - Alfredo Mayall Simas; Janusz Mrozek; Vedene H. Smith Jr. (Prax. Inf.verarb. Kommun., 1984)

Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III). - Ricardo Oliveira Freire; Gerd Bruno Rocha; Alfredo Mayall Simas (J. Comput. Chem., 2005)

RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. - Gerd Bruno Rocha; Ricardo Oliveira Freire; Alfredo Mayall Simas; James J. P. Stewart (J. Comput. Chem., 2006)

Cerium (III) Complexes Modeling with Sparkle/PM3. - Alfredo Mayall Simas; Ricardo Oliveira Freire; Gerd Bruno Rocha (International Conference on Computational Science (2), 2007)

Quantum molecular mechanics - a noniterative procedure for the fast Ab Initio calculation of closed shell systems. - Gustavo L. C. Moura; Alfredo Mayall Simas (J. Comput. Chem., 2012)