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)
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Journal Article
1,3-Thiazolium-5-thiolates Mesoionic Compounds: Semiempirical Evaluation of their First Static Hyperpolarizabilities and Synthesis of New Examples
Lyra, Bruno F., de Morais, Soraya A., Rocha, Gerd B., Miller, Joseph, Moura, Gustavo L. C., Simas, Alfredo M., Peppe, Clovis, de Athayde-Filho, Petronio F.
Published in Journal of the Brazilian Chemical Society (01.01.2010)
Published in Journal of the Brazilian Chemical Society (01.01.2010)
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Journal Article
Importance of Tautomers in the Chemical Behavior of Tetracyclines
Duarte, Hélio A., Carvalho, Sandra, Paniago, Eucler B., Simas, Alfredo M.
Published in Journal of pharmaceutical sciences (01.01.1999)
Published in Journal of pharmaceutical sciences (01.01.1999)
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Journal Article
Sparkle/AM1 modeling of holmium (III) complexes
da Costa, Nivan B., Freire, Ricardo O., Rocha, Gerd B., Simas, Alfredo M.
Published in Polyhedron (08.12.2005)
Published in Polyhedron (08.12.2005)
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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)
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Journal Article
Sparkle model for the AM1 calculation of dysprosium (III) complexes
da Costa, Nivan B., Freire, Ricardo O., Rocha, Gerd B., Simas, Alfredo M.
Published in Inorganic chemistry communications (01.09.2005)
Published in Inorganic chemistry communications (01.09.2005)
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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)
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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)
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Journal Article
Theoretical nonlinear optics equivalence between mesoionic and polyenic bridges in push-pull compounds
Silva, Andréa M. S., Rocha, Gerd Bruno da, Menezes, Paulo Henrique, Miller, Joseph, Simas, Alfredo M.
Published in Journal of the Brazilian Chemical Society (01.06.2005)
Published in Journal of the Brazilian Chemical Society (01.06.2005)
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Journal Article
Sparkle model for the quantum chemical AM1 calculation of europium complexes
de Andrade, Antônio V.M., da Costa, Nivan B., Simas, Alfredo M., de Sá, Gilberto F.
Published in Chemical physics letters (09.09.1994)
Published in Chemical physics letters (09.09.1994)
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Journal Article
Efficient Chiral Discrimination by 77 Se NMR
Menezes, Paulo H., Gonçalves, Simone M. C., Hallwass, Fernando, Silva, Ricardo O., Bieber, Lothar W., Simas, Alfredo M.
Published in Organic letters (01.05.2003)
Published in Organic letters (01.05.2003)
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Journal Article
Efficient Chiral Discrimination by 77Se NMR
Menezes, Paulo H, Gonçalves, Simone M. C, Hallwass, Fernando, Silva, Ricardo O, Bieber, Lothar W, Simas, Alfredo M
Published in Organic letters (15.05.2003)
Published in Organic letters (15.05.2003)
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Journal Article
Synthesis, crystal structure determination and theoretical prediction of the structure and electronic spectrum of Eu(btfa) 3bipy
Batista, Hélcio J., de Andrade, Antônio V.M., Longo, Ricardo L., Simas, Alfredo M., de Sá, Gilberto F., Thompson, Larry C.
Published in Journal of luminescence (1997)
Published in Journal of luminescence (1997)
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Journal Article
Hydrogen-type orbitals in terms of Gaussian functions
Dacosta, Herbert F. M., Trsic, Milan, Simas, Alfredo M.
Published in International journal of quantum chemistry (1997)
Published in International journal of quantum chemistry (1997)
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Journal Article
Synthesis and Antiinflammatory Activity of 3-Aryl-5-Isopropyl-1,2,4-Oxadiazoles
Srivastava, R.M., de Morais†, Lecia P. F., Catanho, Maria Τ. J. A., de Souza, Grace M. L., Seabra, G.M., Simas, Alfredo M., Rodrigues, Marcos A. L.
Published in Heterocyclic communications (2000)
Published in Heterocyclic communications (2000)
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Journal Article