Gerd Bruno Rocha

Cerium (III) Complexes Modeling with Sparkle/PM3

Alfredo Mayall Simas, Ricardo Oliveira Freire, Gerd Bruno Rocha, 2007, International Conference on Computational Science.

Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III)

Alfredo Mayall Simas, Ricardo Oliveira Freire, Gerd Bruno Rocha, 2005, J. Comput. Chem..

Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors

Gerd Bruno Rocha, Igor Barden Grillo, Gabriel Urquiza-Carvalho, 2020, J. Chem. Inf. Model..

Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems

Gerd Bruno Rocha, Igor Barden Grillo, Gabriel A Urquiza-Carvalho, 2020, J. Comput. Chem..

A topological assessment of the electronic structure of mesoionic compounds

Gerd Bruno Rocha, Italo Curvelo Anjos, G. Rocha, 2015, J. Comput. Chem..

RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

Alfredo Mayall Simas, Ricardo Oliveira Freire, Gerd Bruno Rocha, 2006, J. Comput. Chem..

GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems

Gerd Bruno Rocha, Julio Daniel Carvalho Maia, Lucidio dos Anjos Formiga Cabral, 2020, Journal of Molecular Modeling.

PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules

Gerd Bruno Rocha, Igor Barden Grillo, Gabriel A Urquiza-Carvalho, 2020, J. Chem. Inf. Model..