How to find an optimum cluster size through topological site properties: MoSxmodel clusters. - Alexander M. Silva; Itamar Borges Jr. (J. Comput. Chem., 2011)

Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2. - Lucas Modesto-Costa; Elmar Uhl; Itamar Borges Jr. (J. Comput. Chem., 2015)

A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents. - Itamar Borges Jr.; Roberta M. P. O. Guimarães; Gabriel Monteiro-de-Castro; Nathália M. P. Rosa; Reed Nieman; Hans Lischka; Adélia J. A. Aquino (J. Comput. Chem., 2023)

A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects. - Gabriel Monteiro-de-Castro; Itamar Borges Jr. (J. Comput. Chem., 2023)

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: Intramolecular charge transfer effects. - Matheus Máximo-Canadas; Lucas Modesto-Costa; Itamar Borges Jr. (J. Comput. Chem., 2024)

Photophysical properties of donor (D)-acceptor (A)-donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices. - Nathália M. P. Rosa; Itamar Borges Jr. (J. Comput. Chem., 2024)

Predicting Fluorescence Emission Wavelengths and Quantum Yields via Machine Learning. - Rubens C. Souza; Julio C. Duarte; Ronaldo R. Goldschmidt; Itamar Borges Jr. (J. Chem. Inf. Model., 2025)