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Alfredo Mayall Simas - Publications

Affiliations: 
Department of Fundamental Chemistry Federal University of Pernambuco, Brazil 
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64 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Munguba GHL, Urquiza-Carvalho GA, Silva FT, Simas AM. The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling. Scientific Reports. 11: 21493. PMID 34728757 DOI: 10.1038/s41598-021-99525-0  0.306
2018 Silva FT, Lins SLS, Simas AM. Stereoisomerism in Lanthanide Complexes: Enumeration, Chirality, Identification, Random Coordination Ratios. Inorganic Chemistry. 57: 10557-10567. PMID 30102026 DOI: 10.1021/acs.inorgchem.8b01133  0.348
2018 Silva FT, Lins SLS, Simas AM. Stereoisomerism in Lanthanide Complexes: Enumeration, Chirality, Identification, Random Coordination Ratios. Inorganic Chemistry. 57: 10557-10567. PMID 30102026 DOI: 10.1021/acs.inorgchem.8b01133  0.348
2018 Lima NBD, Rocha GB, Freire RO, Simas AM. RM1 Semiempirical Model: Chemistry, Pharmaceutical Research, Molecular Biology and Materials Science Journal of the Brazilian Chemical Society. 30: 683-716. DOI: 10.21577/0103-5053.20180239  0.507
2016 Filho MA, Dutra JD, Rocha GB, Simas AM, Freire RO. Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium. Plos One. 11: e0154500. PMID 27223475 DOI: 10.1371/Journal.Pone.0154500  0.655
2016 Lima NB, Dutra JD, Gonçalves SM, Freire RO, Simas AM. Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes. Scientific Reports. 6: 21204. PMID 26892900 DOI: 10.1038/srep21204  0.61
2016 Lima NBD, Dutra JDL, Goncalves SMC, Freire RO, Simas AM. Chemical partition of the radiative decay rate of luminescence of europium complexes Scientific Reports. 6. DOI: 10.1038/srep21204  0.61
2015 Dutra JD, Lima NB, Freire RO, Simas AM. Europium Luminescence: Electronic Densities and Superdelocalizabilities for a Unique Adjustment of Theoretical Intensity Parameters. Scientific Reports. 5: 13695. PMID 26329420 DOI: 10.1038/srep13695  0.603
2015 Dutra JD, Filho MA, Rocha GB, Simas AM, Freire RO. RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium. Plos One. 10: e0124372. PMID 26132289 DOI: 10.1371/Journal.Pone.0124372  0.64
2015 Filho MAM, Dutra JDL, Rocha GB, Simas AM, Freire RO. RM1 modeling of neodymium, promethium, and samarium coordination compounds Rsc Advances. 5: 12403-12408. DOI: 10.1039/C4Ra12682C  0.668
2014 Filho MA, Dutra JD, Cavalcanti HL, Rocha GB, Simas AM, Freire RO. RM1 Model for the Prediction of Geometries of Complexes of the Trications of Eu, Gd, and Tb. Journal of Chemical Theory and Computation. 10: 3031-7. PMID 26588274 DOI: 10.1021/Ct400909W  0.657
2014 Filho MA, Dutra JD, Rocha GB, Simas AM, Freire RO. Semiempirical quantum chemistry model for the lanthanides: RM1 (Recife Model 1) parameters for dysprosium, holmium and erbium. Plos One. 9: e86376. PMID 24497945 DOI: 10.1371/Journal.Pone.0086376  0.65
2013 Dutra JD, Filho MA, Rocha GB, Freire RO, Simas AM, Stewart JJ. Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials. Journal of Chemical Theory and Computation. 9: 3333-3341. PMID 24163641 DOI: 10.1021/Ct301012H  0.65
2013 Dutra JD, Filho MA, Rocha GB, Freire RO, Simas AM, Stewart JJ. Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials. Journal of Chemical Theory and Computation. 9: 3333-3341. PMID 24163641 DOI: 10.1021/Ct301012H  0.65
2013 Filho MAM, Dutra JDL, Rocha GB, Freire RO, Simas AM. Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes Rsc Advances. 3: 16747-16755. DOI: 10.1039/C3Ra41406J  0.69
2010 Freire RO, Simas AM. Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III). Journal of Chemical Theory and Computation. 6: 2019-23. PMID 26615930 DOI: 10.1021/ct100192c  0.656
2010 Freire RO, Simas AM. Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III). Journal of Chemical Theory and Computation. 6: 2019-23. PMID 26615930 DOI: 10.1021/ct100192c  0.389
2010 SINHA S, SIMAS AM, MOURA GL. Comparison between the theoretical models and experimental structures of some octacoordinated Ln(III)-bis-dipyridyl-bis-dichloroacetato-diaquo complexes and their phenanthroline analogues Journal of Rare Earths. 28: 83-85. DOI: 10.1016/S1002-0721(10)60369-9  0.317
2010 Freire RO, Simas AM. The lanthanide contraction within the sparkle model International Journal of Quantum Chemistry. 111: 1734-1739. DOI: 10.1002/QUA.22878  0.53
2009 Freire RO, Rocha GB, Simas AM. Sparkle/PM3 for the modeling of europium(III), gadolinium(III), and terbium(III) complexes Journal of the Brazilian Chemical Society. 20: 1638-1645. DOI: 10.1590/S0103-50532009000900011  0.615
2009 Farazdel A, Westgate WM, Simas AM, Sagar RP, Smith VH. Validity of the mass-velocity term in the Breit-Pauli hamiltonian International Journal of Quantum Chemistry. 28: 61-68. DOI: 10.1002/Qua.560280808  0.685
2008 Simas AM, Freire RO, Rocha GB. Lanthanide coordination compounds modeling: Sparkle/PM3 parameters for dysprosium (III), holmium (III) and erbium (III) Journal of Organometallic Chemistry. 693: 1952-1956. DOI: 10.1016/J.Jorganchem.2008.01.029  0.671
2007 Freire RO, da Costa NB, Rocha GB, Simas AM. Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes. Journal of Chemical Theory and Computation. 3: 1588-96. PMID 26633229 DOI: 10.1021/Ct600326M  0.675
2007 da Costa NB, Freire RO, Simas AM, Rocha GB. Structure modeling of trivalent lanthanum and lutetium complexes: Sparkle/PM3. The Journal of Physical Chemistry. A. 111: 5015-8. PMID 17506532 DOI: 10.1021/Jp0672104  0.688
2007 Freire RO, Rocha GB, Simas AM. Sparkle/PM3 parameters for praseodymium(III) and ytterbium(III) Chemical Physics Letters. 441: 354-357. DOI: 10.1016/J.Cplett.2007.05.036  0.669
2006 Freire RO, da Costa NB, Rocha GB, Simas AM. Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) Complexes. Journal of Chemical Theory and Computation. 2: 64-74. PMID 26626380 DOI: 10.1021/ct050236z  0.684
2006 Rocha GB, Freire RO, Simas AM, Stewart JJ. RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. Journal of Computational Chemistry. 27: 1101-11. PMID 16691568 DOI: 10.1002/Jcc.20425  0.591
2006 Freire RO, da Costa NB, Rocha GB, Simas AM. Sparkle/AM1 structure modeling of lanthanum (III) and lutetium (III) complexes. The Journal of Physical Chemistry. A. 110: 5897-900. PMID 16640387 DOI: 10.1021/Jp057286K  0.678
2006 Freire RO, Rocha GB, Simas AM. Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations. Journal of Molecular Modeling. 12: 373-89. PMID 16465508 DOI: 10.1007/S00894-005-0027-5  0.653
2006 Bastos CC, Freire RO, Rocha GB, Simas AM. Sparkle model for AM1 calculation of neodymium(III) coordination compounds Journal of Photochemistry and Photobiology a-Chemistry. 177: 225-237. DOI: 10.1016/J.Jphotochem.2005.06.002  0.658
2006 Freire RO, Monte EVd, Rocha GB, Simas AM. AM1 Sparkle modeling of Er(III) and Ce(III) coordination compounds Journal of Organometallic Chemistry. 691: 2584-2588. DOI: 10.1016/J.Jorganchem.2006.01.044  0.643
2006 Rocha GB, Freire RO, Simas AM, Sá GFd. B3LYP, RHF and PM5 theoretical studies on phosphorescent cyclometalated Ir(III) complexes Chemical Physics Letters. 420: 230-234. DOI: 10.1016/J.Cplett.2005.12.063  0.623
2005 Freire RO, Rocha GB, Simas AM. Modeling lanthanide complexes: sparkle/AM1 parameters for ytterbium (III). Journal of Computational Chemistry. 26: 1524-8. PMID 16108055 DOI: 10.1002/Jcc.20288  0.68
2005 Freire RO, Rocha GB, Simas AM. Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu(III), Gd(III), and Tb(III). Inorganic Chemistry. 44: 3299-310. PMID 15847440 DOI: 10.1021/Ic048530+  0.667
2005 Costa NBd, Freire RO, Rocha GB, Simas AM. Sparkle/AM1 modeling of holmium (III) complexes Polyhedron. 24: 3046-3051. DOI: 10.1016/J.Poly.2005.06.027  0.639
2005 Freire RO, Costa NBd, Rocha GB, Simas AM. Modeling lanthanide coordination compounds: Sparkle/AM1 parameters for praseodymium (III) Journal of Organometallic Chemistry. 690: 4099-4102. DOI: 10.1016/J.Jorganchem.2005.06.001  0.683
2005 Freire RO, Rocha GB, Albuquerque RQ, Simas AM. Efficacy of the semiempirical sparkle model as compared to ECP ab-initio calculations for the prediction of ligand field parameters of europium (III) complexes Journal of Luminescence. 111: 81-87. DOI: 10.1016/J.Jlumin.2004.07.001  0.654
2005 Costa NBd, Freire RO, Rocha GB, Simas AM. Sparkle model for the AM1 calculation of dysprosium (III) complexes Inorganic Chemistry Communications. 8: 831-835. DOI: 10.1016/J.Inoche.2005.06.014  0.637
2005 Freire RO, Rocha GB, Simas AM. Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III) Chemical Physics Letters. 425: 61-65. DOI: 10.1016/J.Cplett.2006.04.103  0.676
2004 Rocha GB, Freire RO, Da Costa NB, De Sá GF, Simas AM. Sparkle model for AM1 calculation of lanthanide complexes: improved parameters for europium. Inorganic Chemistry. 43: 2346-54. PMID 15046511 DOI: 10.1021/Ic034882P  0.667
2003 Menezes PH, Gonçalves SM, Hallwass F, Silva RO, Bieber LW, Simas AM. Efficient chiral discrimination by 77Se NMR. Organic Letters. 5: 1601-4. PMID 12735731 DOI: 10.1021/ol034152l  0.526
1997 Andrade AVMD, NBDC, Longo RL, Malta OL, Simas AM, Sá GFD. Modeling Lanthanide Complexes: Towards the Theoretical Design of Light Conversion Molecular Devices Molecular Engineering. 7: 293-308. DOI: 10.1023/A:1008227001656  0.374
1992 da Costa HFM, Simas AM, Smith VH, Trsic M. The generator coordinate Hartree-Fock method for molecular systems. Near Hartree-Fock limit calculations for N2, CO and BF Chemical Physics Letters. 192: 195-198. DOI: 10.1016/0009-2614(92)85451-F  0.479
1991 Westgate WM, Sagar RP, Farazdel A, Smith VH, Simas AM, Thakkar AJ. Momentum-space properties of the neutral atoms from H through U Atomic Data and Nuclear Data Tables. 48: 213-229. DOI: 10.1016/0092-640X(91)90007-Q  0.736
1991 Sagar RP, Smith VH, Simas AM. A Gaussian quadrature for the optimal evaluation of integrals involving Lorentzians over a semi-infinite interval Computer Physics Communications. 62: 16-24. DOI: 10.1016/0010-4655(91)90117-4  0.657
1989 Sagar RP, Ku ACT, Smith VH, Simas AM. Topographical features of the Laplacian of the momentum density of atoms and ions most indicative of shell structure The Journal of Chemical Physics. 90: 6520-6527. DOI: 10.1063/1.456318  0.704
1988 Simas AM, Sagar RP, Ku ACT, Smith Jr. VH. The radial charge distribution and the shell structure of atoms and ions Canadian Journal of Chemistry. 66: 1923-1930. DOI: 10.1139/V88-310  0.641
1988 Sagar RP, Ku ACT, Smith VH, Simas AM. The Laplacian of the charge density and its relationship to the shell structure of atoms and ions The Journal of Chemical Physics. 88: 4367-4374. DOI: 10.1063/1.453796  0.707
1986 Robertson DD, Smith VH, Simas AM, Thakkar AJ. The quality ofs-orbitals determined by least-squares fitting and constrained variational methods International Journal of Quantum Chemistry. 30: 717-735. DOI: 10.1002/Qua.560300602  0.628
1985 Simas AM, Smith Jr VH, Thakkar AJ. Substituent effects in alkynes and cyanides: a momentum density perspective Canadian Journal of Chemistry. 63: 1412-1417. DOI: 10.1139/V85-243  0.503
1985 Westgate WM, Simas AM, Smith VH. The nonmonotonic behavior of and the presence of slow and fast maxima in the momentum densities of atoms and ions The Journal of Chemical Physics. 83: 4054-4058. DOI: 10.1063/1.449069  0.507
1985 Simas AM, Smith VH, Thakkar AJ. A momentum density analysis of strong hydrogen bonding Journal of Molecular Structure: Theochem. 123: 221-229. DOI: 10.1016/0166-1280(85)80166-4  0.595
1984 Simas AM, Mrozek J, Smith VH. Evaluation of Computer Hardware and Software for Scientific Calculations Praxis Der Informationsverarbeitung Und Kommunikation. 7: 230-252. DOI: 10.1515/Piko.1.1984.7.4.230  0.382
1984 Thakkar AJ, Simas AM, Smith VH. Partial wave analysis of the momentum density The Journal of Chemical Physics. 81: 2953-2961. DOI: 10.1063/1.448045  0.577
1984 Simas AM, Smith VH. Relativistic integrals over Breit–Pauli operators The Journal of Chemical Physics. 81: 5219-5221. DOI: 10.1063/1.447475  0.393
1984 Simas AM, Westgate WM, Smith VH. The shell structure of atoms and ions in momentum space The Journal of Chemical Physics. 80: 2636-2642. DOI: 10.1063/1.447057  0.52
1984 Simas AM, Mrozek J, Smith VH. Appraisal of computer hardware and software for quantum‐chemical calculations International Journal of Quantum Chemistry. 26: 619-638. DOI: 10.1002/Qua.560260855  0.418
1984 Simas AM, Smith VH, Thakkar AJ. Partial-wave analysis of the momentum densities of 14 electron diatomics International Journal of Quantum Chemistry. 26: 385-392. DOI: 10.1002/Qua.560260836  0.585
1984 Simas AM, Smith VH, Kaijser P. The nodal structure of the momentum distributions of molecules International Journal of Quantum Chemistry. 25: 1035-1044. DOI: 10.1002/Qua.560250608  0.425
1983 Simas AM, Thakkar AJ, Smith VH. Basis set quality. II. Information theoretic appraisal of variouss- orbitals International Journal of Quantum Chemistry. 24: 527-550. DOI: 10.1002/Qua.560240603  0.622
1983 Harmalkar A, Simas AM, Smith VH, Westgate WM. Momentum space properties of atoms International Journal of Quantum Chemistry. 23: 811-820. DOI: 10.1002/Qua.560230305  0.477
1982 Simas AM, Thakkar AJ, Smith VH. Momentum space properties of various orbital basis sets used in quantum chemical calculations International Journal of Quantum Chemistry. 21: 419-429. DOI: 10.1002/Qua.560210207  0.487
1981 Thakkar AJ, Simas AM, Smith VH. Internally folded densities Chemical Physics. 63: 175-183. DOI: 10.1016/0301-0104(81)80319-9  0.596
1980 Thakkar AJ, Simas AM, Smith VH. Extraction of momentum expectation values from Compton profiles Molecular Physics. 41: 1153-1162. DOI: 10.1080/00268978000103851  0.595
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