Quantum-mechanical and molecular mechanics conformational analysis of 1, 5-cyclooctadiene. - Willian R. Rocha; Wagner B. De Almeida (J. Comput. Chem., 1997)

Ab initio conformational analysis of cyclooctane molecule. - Willian R. Rocha; Josefredo R. Pliego Jr.; Stella M. Resende; Hélio F. Dos Santos; Marcos A. De Oliveira; Wagner B. De Almeida (J. Comput. Chem., 1998)

Carbonyl insertion reaction into the PtC bond in heterobimetallic Pt(SnCl3)(PH3)2(CO)(CH3) compound: Theoretical study. - Willian R. Rocha; Wagner B. De Almeida (J. Comput. Chem., 2000)

DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl3)(PH3)2 model catalyst. - Júlio C. S. da Silva; Roberta P. Dias; Wagner B. De Almeida; Willian R. Rocha (J. Comput. Chem., 2010)

C–H bond activation of methane in aqueous solution: A hybrid quantum mechanical/effective fragment potential study. - Júlio C. S. da Silva; Willian R. Rocha (J. Comput. Chem., 2011)

Understanding the Enzyme (S)-Norcoclaurine Synthase Promiscuity to Aldehydes and Ketones. - Brunno A. Salvatti; Marcelo A. Chagas; Philipe de Oliveira Fernandes; Yan F. X. Ladeira; Aline S. Bozzi; Veronica S. Valadares; Ana Paula Valente; Amanda S. de Miranda; Willian R. Rocha; Vinicius Gonçalves Maltarollo; Adolfo H. Moraes (J. Chem. Inf. Model., 2024)