-Present:

Editorial Board of the International Journal of Quantum Chemistry (2001- )

-Past:

Editor of the Spectrochimica Acta A:Molecular and Biomolecular Spectroscopy (2016-2025)

Editorial Board of the Chemical Physics Letters (2003-2009)

Specialist Editor of the Computer Physics Communications (1987-1990, 2002-2006)

Associate Editor of the Brazilian Journal of Physics (2000-2009).

International Scientific Advisory Board of the Journal of the Argentine Chemical Society,

-Editor of the Books:

Solvation Methods on Molecules and Biomolecules. Computational Methods and Applications. Springer, 2008. ISBN: 978-1-4020-8269-6; e- ISBN: 978-1-4020-8270-2.

Electronic Structure of Atoms, Molecules and Solids. Proceedings of the 2nd Brazilian School on Electronic Structure. J. D'A. Castro, S. Canuto and F. Paixao. World Scientific, 1990.

I Escola Brasileira de Estrutura Eletrônica, Ed. Universidade de Brasília (1989), 587 pages (in portuguese).

-Guest Editor of the Special issues:

Guest editor of the Advances in Quantum Chemistry, vol. 59, pp. 1-416 (2010)

Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods. ISBN: 978-0-12-380898-1, ISSN: 0065-3276.

Editor (with Helio Duarte) of the International Journal of Quantum Chemistry, XVI Brazilian Symposium of Theoretical Chemistry, vol. 112, issues 19-20, (2012).

International Journal of Quantum Chemistry, Vol. 108, issue 13, pp 2305-2627 (2008). (with Carlos E. Bielschowsky)

International Journal of Quantum Chemistry, Vol. 106, issue 13, pp 2551-2817 (2006). (with A. Arnobio da Gama)

International Journal of Quantum Chemistry, Vol. 103, issue 5, pp 471 - 774 (2005). (with Erkki Brändas and Rogério Custodio)

Journal of Molecular Structure – Theochem, Vol. 464, issue 1-3, pp 1-304 (1999) (with Y. Smeyers)

Brazilian journal of Physics, Vol. 34, issue 1, pp. 1-148 (2004). (with Marcia C. Barbosa)

Brazilian journal of Physics, Vol. 24, issue 4, pp. 931-976 (1994). (with Adalberto Fazzio)