Stochastic molecular optimization using generalized simulated annealing. - Marcelo A. Moret; Pedro Geraldo Pascutti; Paulo Mascarello Bisch; Kleber C. Mundim (J. Comput. Chem., 1998)

Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulation. - Pedro Geraldo Pascutti; Kleber C. Mundim; Amando S. Ito; Paulo Mascarello Bisch (J. Comput. Chem., 1999)

A New Statistical Method for the Determination of Dynamical Features of Molecular Dication Dissociation Processes. - Maria Suely Pedrosa Mundim; Pietro Candori; Stefano Falcinelli; Kleber C. Mundim; Fernando Pirani; Franco Vecchiocattivi (ICCSA (1), 2012)

Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime. - Valter H. Carvalho-Silva; Vincenzo Aquilanti; Heibbe C. B. de Oliveira; Kleber C. Mundim (J. Comput. Chem., 2017)