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)

A topological assessment of the electronic structure of mesoionic compounds. - Italo Curvelo Anjos; Gerd Bruno Rocha (J. Comput. Chem., 2015)

Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets. - Gabriel Aires Urquiza-Carvalho; Wallace Duarte Fragoso; Gerd Bruno Rocha (J. Comput. Chem., 2016)

Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functions. - Gabriel Aires Urquiza-Carvalho; Gerd Bruno Rocha; Rafael López (J. Comput. Chem., 2018)

Determining the Relative Binding Affinity of Ricin Toxin A Inhibitors by Using Molecular Docking and Nonequilibrium Work. - Elton José Ferreira Chaves; Itácio Q. M. Padilha; Demétrius A. M. Araújo; Gerd Bruno Rocha (J. Chem. Inf. Model., 2018)

Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems. - Igor Barden Grillo; Gabriel Aires Urquiza-Carvalho; Elton José Ferreira Chaves; Gerd Bruno Rocha (J. Comput. Chem., 2020)

Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors. - Igor Barden Grillo; Gabriel Aires Urquiza-Carvalho; José Fernando Ruggiero Bachega; Gerd Bruno Rocha (J. Chem. Inf. Model., 2020)

PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules. - Igor Barden Grillo; Gabriel Aires Urquiza-Carvalho; Gerd Bruno Rocha (J. Chem. Inf. Model., 2020)