PUBLICATIONS 2009-2006

Sparkle/PM3 for the Modeling of Europium(III), Gadolinium(III), and Terbium(III) Complexes

Author(s): Freire, Ricardo O.; Rocha, Gerd B.; Simas, Alfredo M.

Source: Journal of the Brazilian Chemical Society Volume: 20 Issue: 9 Pages: 1638-1645 Published: 2009 

DOI: 10.1590/S0103-50532009000900011

 

Lanthanide coordination compounds modeling: Sparkle/PM3 parameters for dysprosium (III), holmium (III) and erbium (III)

Author(s): Simas, Alfredo M.; Freire, Ricardo O.; Rocha, Gerd B.

Source: Journal of Organometallic Chemistry Volume: 693 Issue: 10 Pages: 1952-1956 Published: 2008 

DOI: 10.1016/j.jorganchem.2008.01.029  

 

Cerium (III) complexes modeling with Sparkle/PM3

Author(s): Simas, Alfredo Mayall; Freire, Ricardo Oliveira; Rocha, Gerd Bruno

Source: Computational Science - Iccs 2007, Pt 2, Proceedings Volume: 4488 Pages: 312-318 Published: 2007

DOI: 10.1007/978-3-540-72586-2_44

 

Sparkle/PM3 parameters for praseodymium(III) and ytterbium(III)

Author(s): Freire, Ricardo O.; Rocha, Gerd B.; Simas, Alfredo M.

Source: Chemical Physics Letters Volume: 441 Issue: 4-6 Pages: 354-357 Published: 2007 

DOI: 10.1016/j.cplett.2007.05.036  

 

Sparkle/PM3 parameters for the modeling of neodymium(III), promethium(III), and samarium(III) complexes

Author(s): Freire, Ricardo O.; da Costa, Nivan B., Jr.; Rocha, Gerd B.; et al.

Source: Journal of Chemical Theory and Computation Volume: 3 Issue: 4 Pages: 1588-1596 Published: 2007 

DOI: 10.1021/ct600326m  

 

Structure modeling of trivalent lanthanum and lutetium complexes: Sparkle/PM3

Author(s): da Costa, Nivan B., Jr.; Freire, Ricardo O.; Simas, Alfredo M.; et al.

Source: Journal of Physical Chemistry A Volume: 111 Issue: 23 Pages: 5015-5018 Published: 2007 

DOI: 10.1021/jp0672104  

 

Synthesis and conformational study of a new class of highly bioactive compounds

Author(s): Filho, E. B. A.; Ventura, E.; do Monte, S. A.; et al.

Source: Chemical Physics Letters Volume: 449 Issue: 4-6 Pages: 336-340 Published: 2007 

DOI: 10.1016/j.cplett.2007.10.080  

 

AM1 sparkle modeling of Er(III) and Ce(III) coordination compounds

Author(s): Freire, RO; do Monte, EV; Rocha, GB; et al.

Source: Journal of Organometallic Chemistry Volume: 691 Issue: 11 Pages: 2584-2588 Published: MAY 15 2006 

DOI: 10.1016/j.jorganchem.2006.01.044  

 

B3LYP, RHF and PM5 theoretical studies on phosphorescent cyclometalated Ir(III) complexes

Author(s): Rocha, GB; Freire, RO; Simas, AM; et al.

Source: Chemical Physics Letters Volume: 420 Issue: 1-3 Pages: 230-234 Published: MAR 10 2006 

DOI: 10.1016/j.cplett.2005.12.063  

 

Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations

Author(s): Freire, R. O.; Rocha, G. B.; Simas, A. M.

Source: Journal of Molecular Modeling Volume: 12 Issue: 4 Pages: 373-389 Published: 2006 

DOI: 10.1007/s00894-005-0027-5  

 

Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III)

Author(s): Freire, R. O.; Rocha, G. B.; Simas, A. M.

Source: Chemical Physics Letters Volume: 425 Issue: 1-3 Pages: 138-141 Published: 2006 

DOI: 10.1016/j.cplett.2006.04.103  

 

RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

Author(s): Rocha, Gerd B.; Freire, Ricardo O.; Simas, Alfredo M.; et al.

Source: Journal of Computational Chemistry Volume: 27 Issue: 10 Pages: 1101-1111 Published: 2006 

DOI: 10.1002/jcc.20425  

 

Sparkle model for AM1 calculation of neodymium(III) coordination compounds

Author(s): Bastos, C. C.; Freire, R. O.; Rocha, G. B.; et al.

Source: Journal of Photochemistry and Photobiology a-Chemistry Volume: 177 Issue: 2-3 Pages: 225-237 Published: 2006 

DOI: 10.1016/j.photochem.2005.06.002  

 

Sparkle/AM1 parameters for the modeling of samarium(III) and promethium(III) complexes

Author(s): Freire, R. O.; da Costa, N. B.; Rocha, G. B.; et al.

Source: Journal of Chemical Theory and Computation Volume: 2 Issue: 1 Pages: 64-74 Published: 2006 

DOI: 10.1021/ct050236z  

 

Sparkle/AM1 structure modeling of lanthanum (III) and lutetium (III) complexes

Author(s): Freire, R. O.; da Costa, N. B.; Rocha, G. B.; et al.

Source: Journal of Physical Chemistry A Volume: 110 Issue: 17 Pages: 5897-5900 Published: 2006 

DOI: 10.1021/jp057286k  

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