PM3
Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes
Ricardo O. Freire, Nivan B. da Costa, Jr., Gerd B. Rocha, and Alfredo M. Simas
AM1
Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) Complexes
Ricardo O. Freire, Nivan B. da Costa Junior, Gerd B. Rocha, and Alfredo M. Simas
PM6
Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Ricardo O. Freire and Alfredo M. Simas
Journal of Chemical Theory and Computation, 2010, 6 (7), pp 2019-2023
PM7
Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials
José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas, and James J. P. Stewart
J. Chem. Theory Comput., 2013, 9 (8), pp 3333–3341
Supplementary information available.
Example:
Nona-aqua-promethium(iii), CCDC: BUVWUK01
RM1
Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes
Manoel A. M. Filho, José Diogo L. Dutra, Gerd B. Rocha, Ricardo O. Freire and Alfredo M. Simas
Supplementary information available.
Example:
tris(2,6-bis(Hydroxymethyl)pyridine)-samarium(iii), CCDC: QIPQOV
PM7
Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials
José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas, and James J. P. Stewart
J. Chem. Theory Comput., 2013, 9 (8), pp 3333–3341
Supplementary information available.
Example:
AM1
Sparkle model for AM1 calculation of neodymium(III) coordination compounds
Bastos CC, Freire RO, Rocha GB, Simas AM
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2006, 177 (2-3), pp 225-237
Example:
(4-Amino-2,6-bis(2-pyridyl)-1,3,5-triazine-N,N',N'')-triaqua-bis(nitrato-O,O')-neodymium(iii), CCDC: DUCMAP
PM3
Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes
Ricardo O. Freire, Nivan B. da Costa, Jr., Gerd B. Rocha, and Alfredo M. Simas
J. Chem. Theory Comput., 2007, 3 (4), pp 1588–1596
Supplementary information available.
Example: