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Quantum cluster equilibrium theory applied to liquid ammonia.
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- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1279, doi. 10.1002/jcc.27327
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- Article
Electrochemical and Theoretical Modelled Reduction of β‐Diketone Inspired Chalcones.
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- ChemistrySelect, 2024, v. 9, n. 18, p. 1, doi. 10.1002/slct.202400940
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- Article
Theoretical study of the photoisomerization of 1,2-bispyrazinyl-ethylene and the halogen ion salts of 1-Pyrazinyl-2-(4’-methylpyrazinyl)ethylene.
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- Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05881-9
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- Article
Hydration of p-aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters.
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- Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-023-05810-2
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Solvation energies of the ferrous ion in water and in ammonia at various temperatures.
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- Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05839-x
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- Article
Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05812-0
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Adsorption of some cationic dyes onto two models of graphene oxide.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05761-8
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Spectroscopic and DFT study of tris(β-diketonato)cobalt(III) complexes.
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- Journal of Chemical Research, 2023, v. 47, n. 4, p. 1, doi. 10.1177/17475198231184788
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- Article
Efficient adsorptive removal of paracetamol and thiazolyl blue from polluted water onto biosynthesized copper oxide nanoparticles.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-28122-0
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Efficient adsorptive removal of paracetamol and thiazolyl blue from polluted water onto biosynthesized copper oxide nanoparticles.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-28122-0
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- Article
Adsorption mechanism and modeling of radionuclides and heavy metals onto ZnO nanoparticles: a review.
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- Applied Water Science, 2023, v. 13, n. 1, p. 1, doi. 10.1007/s13201-022-01827-9
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- Article
Advances in Supercapacitor Development: Materials, Processes, and Applications.
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- Journal of Electronic Materials, 2023, v. 52, n. 1, p. 96, doi. 10.1007/s11664-022-09987-9
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Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05384-5
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- Article
Reduction Data Obtained from Cyclic Voltammetry of Benzophenones and Copper-2-Hydroxyphenone Complexes.
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- Data (2306-5729), 2022, v. 7, n. 12, p. 183, doi. 10.3390/data7120183
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Spectroscopic Behaviour of Copper(II) Complexes Containing 2-Hydroxyphenones.
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- Molecules, 2022, v. 27, n. 18, p. 6033, doi. 10.3390/molecules27186033
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- Article
Redox Data of Tris (polypyridine)manganese(II) Complexes.
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- Data (2306-5729), 2022, v. 7, n. 9, p. N.PAG, doi. 10.3390/data7090130
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Kinetic Study of the Oxidative Addition Reaction between Methyl Iodide and [Rh(imino-β-diketonato)(CO)(PPh) 3 ] Complexes, Utilizing UV–Vis, IR Spectrophotometry, NMR Spectroscopy and DFT Calculations.
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- Molecules, 2022, v. 27, n. 6, p. 1931, doi. 10.3390/molecules27061931
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- Article
Potential energy surface of the thiophene pentamer and non‐covalent interactions.
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- International Journal of Quantum Chemistry, 2022, v. 122, n. 4, p. 1, doi. 10.1002/qua.26840
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- Article
Trans–Cis Kinetic Study of Azobenzene-4,4′-dicarboxylic Acid and Aluminium and Zirconium Based Azobenzene-4,4′-dicarboxylate MOFs.
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- Molecules, 2022, v. 27, n. 4, p. 1370, doi. 10.3390/molecules27041370
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- Article
Enhanced sequestration of Cr(VI) onto plant extract anchored on carbon-coated aluminium oxide composite.
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- Environmental Science & Pollution Research, 2021, v. 28, n. 41, p. 57723, doi. 10.1007/s11356-021-14694-9
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DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine.
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- Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04827-9
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Functionalized MWCNTs-quartzite nanocomposite coated with Dacryodes edulis stem bark extract for the attenuation of hexavalent chromium.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-92266-0
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Enhanced surface properties, hydrophobicity, and sorption behavior of ZnO nanoparticle–impregnated biomass support for oil spill treatment.
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- Environmental Science & Pollution Research, 2021, v. 28, n. 20, p. 25283, doi. 10.1007/s11356-021-12451-6
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One-pot synthesis of zinc oxide nanoparticles via chemical precipitation for bromophenol blue adsorption and the antifungal activity against filamentous fungi.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-87819-2
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- Article
Ultrasonic aided sorption of oil from oil-in-water emulsion onto oleophilic natural organic-silver nanocomposite.
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- Chemical Engineering Research & Design: Transactions of the Institution of Chemical Engineers Part A, 2021, v. 165, p. 12, doi. 10.1016/j.cherd.2020.10.019
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- Article
Cyclic Voltammetric Study of 2‐Hydroxybenzophenone (HBP) Derivatives and the Correspondent Change in the Orbital Energy Levels in Different Solvents.
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- Electroanalysis, 2020, v. 32, n. 12, p. 2659, doi. 10.1002/elan.202060163
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Electrochemistry of Os Bipyridyl and Phenanthroline Complexes, Comparison with Ru and Fe.
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- Electroanalysis, 2020, v. 32, n. 12, p. 2838, doi. 10.1002/elan.202060300
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Cyclic Voltammetric and DFT Analysis of the Reduction of Manganese(III) Complexes with 2‐Hydroxybenzophenones.
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- Electroanalysis, 2020, v. 32, n. 12, p. 2913, doi. 10.1002/elan.202060362
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The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04574-3
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DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04592-1
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Biogenic and chemically synthesized Solanum tuberosum peel–silver nanoparticle hybrid for the ultrasonic aided adsorption of bromophenol blue dye.
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- Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-74254-y
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Synthesis, characterization, and regeneration of an inorganic–organic nanocomposite (ZnO@biomass) and its application in the capture of cationic dye.
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- Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-71261-x
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Banana peel as a biosorbent for the decontamination of water pollutants. A review.
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- Environmental Chemistry Letters, 2020, v. 18, n. 4, p. 1085, doi. 10.1007/s10311-020-00995-x
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Binding energies and isomer distribution of neutral acetonitrile clusters.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 13, p. 1, doi. 10.1002/qua.26222
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Theoretical infrared spectrum of the ethanol hexamer.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 13, p. 1, doi. 10.1002/qua.26234
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- Article
Synthesis, Spectroscopy, Electrochemistry and DFT of Electron-Rich Ferrocenylsubphthalocyanines.
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- Molecules, 2020, v. 25, n. 11, p. 2575, doi. 10.3390/molecules25112575
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- Article
Large‐Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia.
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- Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 21, doi. 10.1002/jcc.26071
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- Article
Electronic effect of β‐diketonato ligands on the redox potential of fac and mer tris(β‐diketonato) iron(III) complexes: A density functional theory study and molecular electrostatic potential analysis.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 24, p. N.PAG, doi. 10.1002/qua.26036
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Synthesis, Spectroscopy and Electrochemistry in Relation to DFT Computed Energies of Ferrocene- and Ruthenocene-Containing β-Diketonato Iridium(III) Heteroleptic Complexes. Structure of [(2-Pyridylphenyl)2Ir(RcCOCHCOCH3].
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- Molecules, 2019, v. 24, n. 21, p. 3923, doi. 10.3390/molecules24213923
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Synthesis, crystal structures, photoluminescence, electrochemistry and DFT study of aluminium(III) and gallium(III) complexes containing a novel tetradentate Schiff base ligand.
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- Acta Crystallographica Section C: Structural Chemistry, 2019, v. 75, n. 8, p. 1045, doi. 10.1107/S2053229619008805
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- Article
Norcorrole as a Delocalized, Antiaromatic System.
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- Scientific Reports, 2019, v. 9, n. 1, p. 1, doi. 10.1038/s41598-019-39972-y
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- Article
Tetrahedral Pegs in Square Holes: Stereochemistry of Diboron Porphyrazines and Phthalocyanines.
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- Angewandte Chemie, 2019, v. 131, n. 10, p. 3089, doi. 10.1002/ange.201810704
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- Article
Tetrahedral Pegs in Square Holes: Stereochemistry of Diboron Porphyrazines and Phthalocyanines.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 10, p. 3057, doi. 10.1002/anie.201810704
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Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds.
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- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3946-2
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- Article
Substituente en isomeriese effekte op die reduksieen oksidasiepotensiaal van tris(β-diketonato) mangaan(III) komplekse: DFT en MESP analises.
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- Suid-Afrikaanse Tydskrif vir Natuurwetenskap en Tegnologie, 2019, v. 38, n. 1, p. 1
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- Article
Reduksiepotensiaal van β-diketone: Die effek van elektronskenkende, aromatiese en estersubstituentgroepe.
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- Suid-Afrikaanse Tydskrif vir Natuurwetenskap en Tegnologie, 2019, v. 38, n. 1, p. 1
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- Article
Isocorroles as Homoaromatic NIR-Absorbing Chromophores: A First Quantum Chemical Study.
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- Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-29819-3
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- Article
The Blue-Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effect.
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- ChemistryOpen, 2017, v. 6, n. 1, p. 15, doi. 10.1002/open.201600131
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- Article
The Valence States of Copernicium and Flerovium.
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- European Journal of Inorganic Chemistry, 2016, v. 2016, n. 18, p. 2989, doi. 10.1002/ejic.201600146
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Mechanisms of Oxygen Atom Transfer between Main-Group Elements.
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- European Journal of Inorganic Chemistry, 2015, v. 2015, n. 24, p. 4138, doi. 10.1002/ejic.201500591
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- Article