Publications by authors named "Alfredo M Simas"

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Thermally Distinguishable Polyhedral Shapes in Chemistry: 6- and 7‑Coordination.
Gabriel H L Munguba, Mateus F da Silva, Frederico T Silva, Gabriel A Urquiza-Carvalho, Alfredo M Simas

ACS Omega· October 2025

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Unmasking the UV Photobleaching of β-Diketonate [Eu(BTFA)] Complexes as an Energy-Driven Photoreduction Process.
Lizandra L L S Melo, Gerson P Castro, Marcelo Navarro, Simone M C Gonçalves, Alfredo M Simas

Inorg Chem· March 2025

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Decision Trees for the Recognition of Metal-Centered Chirality in Coordination Complexes.
Gabriel H L Munguba, Mateus F da Silva, Frederico T Silva, Gabriel A Urquiza-Carvalho, Alfredo M Simas

J Comput Chem· January 2025

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Microwave Synthesis and Luminescence Efficiencies in Mixed-Ligand Europium Complexes.
Miriam K N G Oliveira, Gerson P Castro, Simone M C Gonçalves, Alfredo M Simas

Chem Asian J· December 2024

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The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling.
Gabriel H L Munguba, Gabriel A Urquiza-Carvalho, Frederico T Silva, Alfredo M Simas

Sci Rep· November 2021

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NMR and luminescence experiments reveal the structure and symmetry adaptation of a europium ionic liquid to solvent polarity.
Gerson P Castro, Lizandra L L S Melo, Fernando Hallwass, Simone M C Gonçalves, Alfredo M Simas

Dalton Trans· July 2021

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A theorized new class of polyhedral hydrocarbons of molecular formula CH and their bottom-up scaffold expansions into hyperstructures.
Camila M B Machado, Nathalia B D Lima, Sóstenes L S Lins, Alfredo M Simas

Sci Rep· March 2021

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Stereoisomerism in Lanthanide Complexes: Enumeration, Chirality, Identification, Random Coordination Ratios.
Frederico T Silva, Sóstenes L S Lins, Alfredo M Simas

Inorg Chem· September 2018

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Europium Complexes: Luminescence Boost by a Single Efficient Antenna Ligand.
Anderson I S Silva, Nathalia B D Lima, Alfredo M Simas, Simone M C Gonçalves

ACS Omega· October 2017

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Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium.
Manoel A M Filho, José Diogo L Dutra, Gerd B Rocha, Alfredo M Simas, Ricardo O Freire

PLoS One· July 2017

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Faster Synthesis of Beta-Diketonate Ternary Europium Complexes: Elapsed Times & Reaction Yields.
Nathalia B D Lima, Anderson I S Silva, P C Gerson, Simone M C Gonçalves, Alfredo M Simas

PLoS One· August 2016

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RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium.
José Diogo L Dutra, Manoel A M Filho, Gerd B Rocha, Alfredo M Simas, Ricardo O Freire

PLoS One· April 2016

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Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes.
Nathalia B D Lima, José Diogo L Dutra, Simone M C Gonçalves, Ricardo O Freire, Alfredo M Simas

Sci Rep· February 2016

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Europium Luminescence: Electronic Densities and Superdelocalizabilities for a Unique Adjustment of Theoretical Intensity Parameters.
José Diogo L Dutra, Nathalia B D Lima, Ricardo O Freire, Alfredo M Simas

Sci Rep· September 2015

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Semiempirical quantum chemistry model for the lanthanides: RM1 (Recife Model 1) parameters for dysprosium, holmium and erbium.
Manoel A M Filho, José Diogo L Dutra, Gerd B Rocha, Alfredo M Simas, Ricardo O Freire

PLoS One· October 2014

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RM1 Model for the Prediction of Geometries of Complexes of the Trications of Eu, Gd, and Tb.
Manoel A M Filho, José Diogo L Dutra, Higo L B Cavalcanti, Gerd B Rocha, Alfredo M Simas

J Chem Theory Comput· August 2014

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A comprehensive strategy to boost the quantum yield of luminescence of europium complexes.
Nathalia B D Lima, Simone M C Gonçalves, Severino A Júnior, Alfredo M Simas

Sci Rep· February 2014

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Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials.
José Diogo L Dutra, Manoel A M Filho, Gerd B Rocha, Ricardo O Freire, Alfredo M Simas

J Chem Theory Comput· August 2013

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Quantum molecular mechanics-a noniterative procedure for the fast ab Initio calculation of closed shell systems.
Gustavo L C Moura, Alfredo M Simas

J Comput Chem· April 2012

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Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III).
Ricardo O Freire, Alfredo M Simas

J Chem Theory Comput· July 2010

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Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes.
Ricardo O Freire, Nivan B da Costa, Gerd B Rocha, Alfredo M Simas

J Chem Theory Comput· July 2007

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Structure modeling of trivalent lanthanum and lutetium complexes: Sparkle/PM3.
Nivan B da Costa, Ricardo O Freire, Alfredo M Simas, Gerd B Rocha

J Phys Chem A· June 2007

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RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.
Gerd B Rocha, Ricardo O Freire, Alfredo M Simas, James J P Stewart

J Comput Chem· July 2006

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Sparkle/AM1 structure modeling of lanthanum (III) and lutetium (III) complexes.
Ricardo O Freire, Nivan B da Costa, Gerd B Rocha, Alfredo M Simas

J Phys Chem A· May 2006

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Photoluminescence of europium(III) dithiocarbamate complexes: electronic structure, charge transfer and energy transfer.
Wagner M Faustino, Oscar L Malta, Ercules E S Teotonio, Hermi F Brito, Alfredo M Simas

J Phys Chem A· February 2006

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