Photoluminescence of Europium(III) Dithiocarbamate Complexes: Electronic Structure, Charge Transfer and Energy Transfer
Faustino, Wagner M, Malta, Oscar L, Teotonio, Ercules E. S, Brito, Hermi F, Simas, Alfredo M, de Sá, Gilberto F
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.02.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.02.2006)
Get full text
Journal Article
Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Freire, Ricardo O., Simas, Alfredo M.
Published in Journal of chemical theory and computation (13.07.2010)
Published in Journal of chemical theory and computation (13.07.2010)
Get full text
Journal Article
RM1 Model for the Prediction of Geometries of Complexes of the Trications of Eu, Gd, and Tb
Filho, Manoel A. M, Dutra, José Diogo L, Cavalcanti, Higo L. B, Rocha, Gerd B, Simas, Alfredo M, Freire, Ricardo O
Published in Journal of chemical theory and computation (12.08.2014)
Published in Journal of chemical theory and computation (12.08.2014)
Get full text
Journal Article
The lanthanide contraction within the sparkle model
Freire, Ricardo O., Simas, Alfredo M.
Published in International journal of quantum chemistry (01.06.2011)
Published in International journal of quantum chemistry (01.06.2011)
Get full text
Journal Article
Structure Modeling of Trivalent Lanthanum and Lutetium Complexes: Sparkle/PM3
da Costa, Nivan B, Freire, Ricardo O, Simas, Alfredo M, Rocha, Gerd B
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.06.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.06.2007)
Get full text
Journal Article
Sparkle/AM1 Structure Modeling of Lanthanum (III) and Lutetium (III) Complexes
Freire, Ricardo O, da Costa, Nivan B, Rocha, Gerd B, Simas, Alfredo M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.05.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.05.2006)
Get full text
Journal Article
Efficacy of the semiempirical sparkle model as compared to ECP ab-initio calculations for the prediction of ligand field parameters of europium (III) complexes
Freire, Ricardo O., Rocha, Gerd B., Albuquerque, Rodrigo Q., Simas, Alfredo M.
Published in Journal of luminescence (01.01.2005)
Published in Journal of luminescence (01.01.2005)
Get full text
Journal Article
Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III)
Freire, Ricardo O., Rocha, Gerd B., Simas, Alfredo M.
Published in Chemical physics letters (03.07.2006)
Published in Chemical physics letters (03.07.2006)
Get full text
Journal Article
Sparkle/PM3 parameters for praseodymium(III) and ytterbium(III)
Freire, Ricardo O., Rocha, Gerd B., Simas, Alfredo M.
Published in Chemical physics letters (25.06.2007)
Published in Chemical physics letters (25.06.2007)
Get full text
Journal Article
Probing the nuclear susceptibility of mesoionic compounds using two-beam coupling with chirp-controlled pulses
Bosco, Carlos A.C., Maciel, Glauco S., Rakov, Nikifor, de Araújo, Cid B., Acioli, Lúcio H., Simas, Alfredo M., Athayde-Filho, Petrônio F., Miller, Joseph
Published in Chemical physics letters (26.11.2007)
Published in Chemical physics letters (26.11.2007)
Get full text
Journal Article
Modeling rare earth complexes: Sparkle/AM1 parameters for thulium (III)
Freire, Ricardo O., Rocha, Gerd B., Simas, Alfredo M.
Published in Chemical physics letters (05.08.2005)
Published in Chemical physics letters (05.08.2005)
Get full text
Journal Article
B3LYP, RHF and PM5 theoretical studies on phosphorescent cyclometalated Ir(III) complexes
Rocha, Gerd B., Freire, Ricardo O., Simas, Alfredo M., de Sá, Gilberto F.
Published in Chemical physics letters (10.03.2006)
Published in Chemical physics letters (10.03.2006)
Get full text
Journal Article
Substituent effects in alkynes and cyanides: a momentum density perspective
Simas, Alfredo M, Smith Jr, Vedene H, Thakkar, Ajit J
Published in Canadian journal of chemistry (01.07.1985)
Published in Canadian journal of chemistry (01.07.1985)
Get full text
Journal Article
Theoretical and experimental luminescence quantum yields of coordination compounds of trivalent europium
Faustino, Wagner M., Junior, Severino A., Thompson, Larry C., De Sá, Gilberto F., Malta, Oscar L., Simas, Alfredo M.
Published in International journal of quantum chemistry (2005)
Published in International journal of quantum chemistry (2005)
Get full text
Journal Article