Determination of NMR Shift Reagent Position By the Pseudocontact Model. - Paulo Fernando Bruno Gonçalves; Mariane Axt; Valentim Emílio Uberti Costa; Paolo Roberto Livotto (Comput. Chem., 1998)

New approach to free energy of solvation applying continuum models to molecular dynamics simulation. - Paulo Fernando Bruno Gonçalves; Hubert Stassen (J. Comput. Chem., 2002)

Free energy of solvation from molecular dynamics simulations for low dielectric solvents. - Paulo Fernando Bruno Gonçalves; Hubert Stassen (J. Comput. Chem., 2003)

A DFT study on the insertion of CO2 into styrene oxide catalyzed by 1-butyl-3-methyl-Imidazolium bromide ionic liquid. - Sandro Marmitt; Paulo Fernando Bruno Gonçalves (J. Comput. Chem., 2015)

Excited state relaxation mechanisms of paracetamol and acetanilide. - Danillo Valverde; Roiney Beal; Paulo Fernando Bruno Gonçalves; Antonio Carlos Borin (J. Comput. Chem., 2025)