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Virtual undergraduate chemical engineering labs based on density functional theory calculations.
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- Chemistry Teacher International, 2024, v. 6, n. 1, p. 5, doi. 10.1515/cti-2022-0054
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- Article
Effect of Hydration Forms and Polymer Grades on Theophylline Controlled-Release Tablet: An Assessment and Evaluation.
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- Pharmaceuticals (14248247), 2024, v. 17, n. 3, p. 271, doi. 10.3390/ph17030271
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Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O<sub>2</sub>/NOx.
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- ChemPhysChem, 2024, v. 25, n. 3, p. 1, doi. 10.1002/cphc.202300665
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- Article
Reactions of gas phase amino acids with the prevailing radicals in biomass thermal treatments.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27331
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- Article
Catalytic upgrading of bio-oil from halophyte seeds into transportation fuels.
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- Journal of Bioresources & Bioproducts, 2023, v. 8, n. 4, p. 444, doi. 10.1016/j.jobab.2023.10.002
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- Article
Combating toxic emissions from thermal recycling of polymeric fractions laden with novel brominated flame retardants (NBFRs) in e-waste: an in-situ approach using Ca(OH)<sub>2</sub>.
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- Environmental Science & Pollution Research, 2023, v. 30, n. 43, p. 98300, doi. 10.1007/s11356-023-29428-2
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- Article
Chlorine Fixing Ability of Electric Arc Furnace Dust During the Thermal Degradation of Polyvinyl Chloride under Oxidative Conditions.
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- Jordanian Journal of Engineering & Chemical Industries (JJECI), 2023, v. 6, n. 3, p. 39
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- Article
Mechanochemical debromination of allyl 2,4,6-tribromophenyl ether (TBP-AE): optimization of the operational conditions.
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- Environmental Science & Pollution Research, 2023, v. 30, n. 37, p. 87118, doi. 10.1007/s11356-023-28416-w
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- Article
Molybdenum nitrides from structures to industrial applications.
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- Reviews in Chemical Engineering, 2023, v. 39, n. 3, p. 329, doi. 10.1515/revce-2021-0002
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- Article
Formation of perfluorocarboxylic acids (PFCAs) from thermolysis of Teflon model compound.
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- Environmental Science & Pollution Research, 2023, v. 30, n. 8, p. 21360, doi. 10.1007/s11356-022-23714-1
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- Article
Bromination mechanisms of aromatic pollutants: formation of Br<sub>2</sub> and bromine transfer from metallic oxybromides.
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- Environmental Science & Pollution Research, 2022, v. 29, n. 20, p. 30126, doi. 10.1007/s11356-021-17650-9
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- Article
Torrefaction of Densified Woody Biomass: The Effect of Pellet Size on Thermochemical and Thermophysical Characteristics.
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- BioEnergy Research, 2022, v. 15, n. 1, p. 544, doi. 10.1007/s12155-021-10319-8
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- Article
Computational Insights in DNA Methylation: Catalytic and Mechanistic Elucidations for Forming 3-Methyl Cytosine.
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- Journal of Chemistry, 2022, p. 1, doi. 10.1155/2022/2673396
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- Article
An Insight into Geometries and Catalytic Applications of CeO 2 from a DFT Outlook.
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- Molecules, 2021, v. 26, n. 21, p. 6485, doi. 10.3390/molecules26216485
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- Article
KOH-Based Modified Solvay Process for Removing Na Ions from High Salinity Reject Brine at High Temperatures.
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- Sustainability (2071-1050), 2021, v. 13, n. 18, p. 10200, doi. 10.3390/su131810200
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Effects of potassium hydroxide and aluminum oxide on the performance of a modified solvay process for CO<sub>2</sub> capture: A comparative study.
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- International Journal of Energy Research, 2021, v. 45, n. 9, p. 13952, doi. 10.1002/er.6737
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Review of Chemical Reactivity of Singlet Oxygen with Organic Fuels and Contaminants.
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- Chemical Record, 2021, v. 21, n. 2, p. 315, doi. 10.1002/tcr.202000143
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- Article
Computational mechanistic study of the unimolecular dissociation of ethyl hydroperoxide and its bimolecular reactions with atmospheric species.
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- Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-71881-3
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Adsorption and dissociation of the methanethiol (CH<sub>3</sub>SH) molecule on the Fe(100) surface.
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- Surface & Interface Analysis: SIA, 2020, v. 52, n. 4, p. 156, doi. 10.1002/sia.6734
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- Article
Influence of the variation in the Hubbard parameter (U) on activation energies of CeO<sub>2</sub>-catalysed reactions.
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- Canadian Journal of Physics, 2020, v. 98, n. 4, p. 385, doi. 10.1139/cjp-2019-0065
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Kinetics of Photo-Oxidation of Oxazole and its Substituents by Singlet Oxygen.
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- Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-59889-1
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- Article
Computational Study of the Dissociation Reactions of Secondary Ozonide.
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- Atmosphere, 2020, v. 11, n. 1, p. 100, doi. 10.3390/atmos11010100
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Thermal decomposition of model compound of algal biomass.
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- International Journal of Chemical Kinetics, 2019, v. 51, n. 9, p. 696, doi. 10.1002/kin.21301
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The mechanism of electrophilic addition of singlet oxygen to pyrrolic ring.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2478-2
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The gas‐phase ozonolysis reaction of methylbutenol: A mechanistic study.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25888
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Synthesis and Characterization of β-Diketimine Schiff Base Complexes with Ni(II) and Zn(II) Ions: Experimental and Theoretical Study.
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- Journal of Chemistry, 2019, p. 1, doi. 10.1155/2019/4561013
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The ozonolysis of cyclic monoterpenes: a computational review.
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- Canadian Journal of Chemistry, 2018, v. 96, n. 3, p. 281, doi. 10.1139/cjc-2017-0587
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- Article
Thermal Analysis on the Pyrolysis of Tetrabromobisphenol A and Electric Arc Furnace Dust Mixtures.
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- Metallurgical & Materials Transactions. Part B, 2018, v. 49, n. 1, p. 45, doi. 10.1007/s11663-017-1121-7
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Colorimetric and visual dopamine assay based on the use of gold nanorods.
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- Microchimica Acta, 2017, v. 184, n. 10, p. 4125, doi. 10.1007/s00604-017-2435-5
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Electrodeposition of Polypyrrole and Reduced Graphene Oxide onto Carbon Bundle Fibre as Electrode for Supercapacitor.
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- Nanoscale Research Letters, 2017, v. 12, n. 1, p. 1, doi. 10.1186/s11671-017-2010-3
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Thermo-elastic and optical properties of molybdenum nitride.
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- Canadian Journal of Physics, 2016, v. 94, n. 9, p. 902, doi. 10.1139/cjp-2016-0125
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- Article
Trends of elemental adsorption on graphene.
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- Canadian Journal of Physics, 2016, v. 94, n. 5, p. 437, doi. 10.1139/cjp-2015-0671
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Density functional theory periodic slab calculations of adsorption and dissociation of H<sub>2</sub>O on the Cu<sub>2</sub>O(110):CuO surface.
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- Canadian Journal of Physics, 2013, v. 91, n. 12, p. 1101, doi. 10.1139/cjp-2013-0272
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Theoretical study on thermochemical parameters and IR spectra of chlorinated isomers of nitrobenzene.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 10, p. 999, doi. 10.1139/cjc-2013-0117
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Theoretical study on thermochemical parameters and IR spectra of chlorinated isomers of nitrobenzene.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 10, p. 999, doi. 10.1139/cjc-2013-0117
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- Article
A theoretical study on the bimolecular reactions encountered in the pyrolysis of acetamide.
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- Journal of Physical Organic Chemistry, 2012, v. 25, n. 5, p. 431, doi. 10.1002/poc.1937
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Theoretical study on the reaction of the phenoxy radical with O<sub>2</sub>, OH, and NO<sub>2</sub>.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 848, doi. 10.1002/qua.23074
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Electronic Structure of the CuCl<sub>2</sub>(100) Surface: A DFT First-Principle Study.
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- Journal of Nanomaterials, 2012, p. 1, doi. 10.1155/2012/767128
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Theoretical study on the unimolecular decomposition of thiophenol.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2708, doi. 10.1002/jcc.21852
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Theoretical study on the reaction of hydrogen atoms with aniline.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 823, doi. 10.1007/s00214-011-0940-x
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Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol.
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- Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1725, doi. 10.1002/jcc.21756
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