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)

The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin. - Diego Paschoal; Bruna L. Marcial; Juliana Fedoce Lopes; Wagner B. De Almeida; Hélio F. Dos Santos (J. Comput. Chem., 2012)

Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study. - Eduardo R. Almeida; Leonardo A. De Souza; Wagner B. De Almeida; Hélio F. Dos Santos (J. Chem. Inf. Model., 2020)