| Spectroscopic properties and design of highly luminescent lanthanide coordination complexes GF De Sa, OL Malta, C de Mello Donegá, AM Simas, RL Longo, ... Coordination Chemistry Reviews 196 (1), 165-195, 2000 | 1767 | 2000 |
| Rm1: A reparameterization of am1 for h, c, n, o, p, s, f, cl, br, and i GB Rocha, RO Freire, AM Simas, JJP Stewart Journal of computational chemistry 27 (10), 1101-1111, 2006 | 900 | 2006 |
| Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu (III), Gd (III), and Tb (III) RO Freire, GB Rocha, AM Simas Inorganic Chemistry 44 (9), 3299-3310, 2005 | 191 | 2005 |
| The Laplacian of the charge density and its relationship to the shell structure of atoms and ions RP Sagar, ACT Ku, VH Smith Jr, AM Simas The Journal of chemical physics 88 (7), 4367-4374, 1988 | 181 | 1988 |
| Sparkle model for the quantum chemical AM1 calculation of europium complexes AVM de Andrade, NB da Costa Jr, AM Simas, GF de Sá Chemical physics letters 227 (3), 349-353, 1994 | 163 | 1994 |
| Photoluminescence of europium (III) dithiocarbamate complexes: electronic structure, charge transfer and energy transfer WM Faustino, OL Malta, EES Teotonio, HF Brito, AM Simas, GF de Sá The Journal of Physical Chemistry A 110 (7), 2510-2516, 2006 | 144 | 2006 |
| Synthesis, X-ray Structure, Spectroscopic Characterization, and Theoretical Prediction of the Structure and Electronic Spectrum of Eu(btfa)3·bipy and an … HJ Batista, AVM de Andrade, RL Longo, AM Simas, GF de Sá, NK Ito, ... Inorganic chemistry 37 (14), 3542-3547, 1998 | 137 | 1998 |
| A comprehensive strategy to boost the quantum yield of luminescence of europium complexes NBD Lima, SMC Gonçalves, SA Júnior, AM Simas Scientific Reports 3 (1), 2395, 2013 | 136 | 2013 |
| Importance of tautomers in the chemical behavior of tetracyclines HA Duarte, S Carvalho, EB Paniago, AM Simas Journal of pharmaceutical sciences 88 (1), 111-120, 1999 | 130 | 1999 |
| Sparkle/PM7 lanthanide parameters for the modeling of complexes and materials JDL Dutra, MAM Filho, GB Rocha, RO Freire, AM Simas, JJP Stewart Journal of chemical theory and computation 9 (8), 3333-3341, 2013 | 117 | 2013 |
| Sparkle/PM6 parameters for all lanthanide trications from La (III) to Lu (III) RO Freire, AM Simas Journal of Chemical Theory and Computation 6 (7), 2019-2023, 2010 | 115 | 2010 |
| Sparkle model for AM1 calculation of lanthanide complexes: improved parameters for europium GB Rocha, RO Freire, NB da Costa, GF De Sá, AM Simas Inorganic Chemistry 43 (7), 2346-2354, 2004 | 94 | 2004 |
| Hepatitis C virus infection diagnosis using metabonomics MMG Godoy, EPA Lopes, RO Silva, F Hallwass, LCA Koury, IM Moura, ... Journal of viral hepatitis 17 (12), 854-858, 2010 | 82 | 2010 |
| Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes JDL Dutra, GB Rocha, RO Freire, AM Simas RSC advances 3 (37), 2013 | 75 | 2013 |
| Theoretical model for the prediction of electronic spectra of lanthanide complexes AVM de Andrade, RL Longo, AM Simas, GF de Sá Journal of the Chemical Society, Faraday Transactions 92 (11), 1835-1839, 1996 | 75 | 1996 |
| Sparkle/PM3 for the modeling of europium (III), gadolinium (III), and terbium (III) complexes RO Freire, GB Rocha, AM Simas Journal of the Brazilian Chemical Society 20, 1638-1645, 2009 | 74 | 2009 |
| Mesoionic rings as efficient asymmetric bridges for the design of compounds with large optical nonlinearities GLC Moura, AM Simas, J Miller Chemical physics letters 257 (5-6), 639-646, 1996 | 73 | 1996 |
| Internally folded densities AJ Thakkar, AM Simas, VH Smith Jr Chemical Physics 63 (1-2), 175-183, 1981 | 73 | 1981 |
| Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations RO Freire, GB Rocha, AM Simas Journal of Molecular Modeling 12, 373-389, 2006 | 71 | 2006 |
| On the applicability of CNDO indices for the prediction of chemical reactivity RE Brown, AM Simas Theoretica chimica acta 62, 1-16, 1982 | 65 | 1982 |
