UNT Scholarly Works - 72 Matching Results
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- An ab initio study of the reaction of atomic hydrogen with sulfur dioxide
- Article on an ab initio study of the reaction of atomic hydrogen with sulfur dioxide.
- Abraham Model Correlations for Transfer of Neutral Molecules and Ions to Sulfolane
- Article on Abraham model correlations for the transfer of neutral molecules and ions to sulfolane.
- Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches
- Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
- Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study
- Article discussing a computational study on the activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH2) bonds of d6 transition metals as a potential key step in hydrocarbon functionalization.
- Activity Coefficients at Infinite Dilution for Organic Compounds Dissolved in 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Having Six-, Eight-, and Ten-Carbon Alkyl Chains
- Article on activity coefficients at infinite dilution for organic compounds dissolved in 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids having six-, eight-, and ten-carbon alkyl chains.
- Aggregation-induced phosphorescence sensitization in two heptanuclear and decanuclear gold–silver sandwich clusters
- This article obtains two few-atom heterometallic gold–silver hepta-/decanuclear clusters, denoted Au₆Ag and Au₉Ag, and determines their structures by X-ray diffraction and mass spectrometry.
- Binder Enhanced Refuse Derived Fuel
- Patent relating to refuse derived fuels and more particularly to binder enhanced refuse derived fuel pellets and utilization of such pellets in solid-fuel fired furnaces.
- Bonding and Structure of Copper Nitrenes
- Article discussing research on the bonding and structure of copper nitrenes.
- Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical
- Article on calculations predicting a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical.
- Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model
- Article on the characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model.
- Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins
- This article discusses a combined experimental and computational study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl).
- Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers
- This article discusses complex materials for molecular spintronics applications.
- Computational Investigations of Iodine Oxides
- Article on a computational investigations of iodine oxides.
- Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach
- Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.
- Correlation and prediction of partition coefficients between the gas phase and water, and the solvents dodecane and undecane
- Article on the correlation and prediction of partition coefficients between the gas phase and water, and the solvents dodecane and undecane.
- Corrosion Inhibition Effect of Pyridine-2-Thiol for Brass in An Acidic Environment
- Article states that the inhibitive performance of pyridine-2-thiol added to a corrosive solution was investigated for brass using potentiodynamic polarization, electrochemical impedance spectroscopy, and X-ray photoelectron spectroscopy. Scanning electron microscopy showed defect free and less scale formation for the inhibited surface but the bare brass surface had larger amounts of scale formation. X-ray photoelectron spectroscopy and UV-vis spectroscopy was used to investigate surface chemical composition and inhibitor structural changes over time.
- A covalently linked nickel(II) porphyrin–ruthenium(II) tris(bipyridyl) dyad for efficient photocatalytic water oxidation
- Article describes how photocatalytic water splitting into H2 and O2 has attracted significant scientific interest for solar energy conversion applications during the last two decades. Authors of the article further elaborate that One of the half-reactions of this process, water oxidation, is known to be the key step in natural and artificial photosynthesis to convert and store solar energy.
- Cysne et al. Reply
- This article is a response to a comment on the authors' original article "Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides." The authors' response concludes that they do not believe the main points of the original Letter are affected by the Comment.
- Determination of molar refractions and Abraham descriptors for tris(acetylacetonato)chromium(iii), tris(acetylacetonato)iron(iii) and tris(acetylacetonato)cobalt(iii)
- Article describes study in which researchers determined molar refractions of tris(acetylacetonato)chromium(III), tris(acetylacetonato)iron(III) and tris(acetylacetonato)cobalt(III).
- Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach
- Article on dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach.
- Effect of N-Methyl-pyrrolidone (NMP) on the Equilibrium Solubility of Meloxicam in Aqueous Media: Correlation, Dissolution Thermodynamics, and Preferential Solvation
- Article describes a study of the drug Meloxicam in N-methyl-pyrrolidone (NMP)–aqueous mixtures at several temperatures to expand the solubility database about pharmaceutical compounds in aqueous–mixed solvents. Meloxicam is preferentially hydrated in water-rich mixtures but preferentially solvated by NMP in the composition interval of 0.16 < x1 < 1.00.
- An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library
- This article presents the Automatic Anharmonic Phonon Library.
- Efficient separation of xylene isomers by a guest-responsive metal–organic framework with rotational anionic sites
- Article demonstrating the adaptively molecular discrimination of xylene isomers by employing a NbOF52−-pillared metal–organic framework (NbOFFIVE-bpy-Ni, also referred to as ZU-61) with rotational anionic sites.
- Enhanced Corrosion Resistance and Surface Wettability of PVDF/ZnO and PVDF/TiO2 Composite Coatings: A Comparative Study
- Article describes how this study aims to enhance the practical performance of PVDF/ZnO and PVDF/TiO2 composite coatings known for their distinctive properties. The coatings, applied through spray coating with PVDF and ZnO or TiO2 nanoparticles on glass, steel, and aluminum substrates, underwent a comprehensive evaluation.
- An experimental and computational study of the reaction of ground-state sulfur atoms with carbon disulfide
- Article on an experimental and computational study of the reaction of ground-state sulfur atoms with carbon disulfide.
- Experimental and Theoretical Studies of the Reactions of Ground-State Sulfur Atoms With Hydrogen and Deuterium
- This article studies the gas-phase kinetics of S(³P) atoms with H₂ and D₂ via the laser flash photolysis--resonance fluorescence technique.
- Film for Use in Microelectronic Devices and Methods of Producing Same
- Patent relating to film for use in microelectronic devices and methods of producing same.
- Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and Its W(IV) Congener (silox)2HW(ɳ2-CH2PMe2) (silox = tBu3SiO)
- Article discussing four-coordinate Mo(II) as (silox)₂Mo(PMe₃)₂ and its W(IV) Congener (silox)₂HW(ɳ²-CH₂PMe₂)(PMe₃) (silox = ᵗBu₃SiO).
- A General Treatment of Solubility. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents
- Article on a general treatment of solubility and the quantitative structure-property relationship (QSPR) correlation of solvation free energies of single solutes in series of solvents.
- A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents
- Article on a general treatment of solubility and quantitative structure-property relationship (QSPR) prediction of free energies of solvation of specified solutes in ranges of solvents.
- Hydrogen Bonding between Solutes in Solvents Octan-1-ol and Water
- This article discusses hydrogen bonding between solutes in solvents octan-1-ol and water.
- Importance of the Hydrogen Isocyanide Isomer in Modeling Hydrogen Cyanide Oxidation in Combustion
- This article re-examines the chemistry of hydrogen isocyanide (HNC) and its role in combustion nitrogen chemistry.
- Improving the Selectivity of the C-C Coupled Product Electrosynthesis by Using Molecularly Imprinted Polymer-An Enhanced Route from Phenol to Biphenol
- Authors of the article describe how they developed a procedure for selective 2,4-dimethylphenol, DMPh, direct electro-oxidation to 3,3' ,5,5'-tetramethyl-2,2'-biphenol, TMBh, a C-C coupled product. The authors claim that the procedure is reasonably selective towards TMBh without requiring harmful additives or elevated temperatures.
- Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand
- This article presents the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature TC of ~110 K, a coercive field of ~5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)~₂ (V·(TCNE)~₂).
- Mechanism and modeling of the formation of gaseous alkali sulfates
- Article on the mechanism and modeling of the formation of gaseous alkali sulfates.
- A Method for Analyzing Exponential Decays
- This article presents the non-linear least-squares routine KPS1 for the analysis of data from counting experiments which follow single exponential decays.
- Multireference Character for 4D Transition Metal-Containing Molecules
- This article proposes new criteria, namely T₁ ≥ 0.045, D₁ ≥ 0.120, and %TAE ≥ 10%, as a gauge for 4d transition metal-containing molecules to predic the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties.
- An NMR Method for Quantitative Assessment of Intramolecular Hydrogen Bonding; Application to Physiochemical, Environmental, and Biochemical Properties
- Article on an NMR method for the quantitative assessment of intramolecular hydrogen bonding and an application to physiochemical, environmental, and biochemical properties.
- Novel Metal Hydroxide Derivatives Containing Chemically Bound Organophosphorus or Polyphosphate Species as Flame Retardants
- Patent relating to novel metal hydroxide derivatives containing chemically bound organophosphorus or polyphosphate species as flame retardants.
- A Novel Methodology to Mimic Biological Properties using Ionic Liquids: An Extensive in silico Study
- Paper discussing an extensive in silico study and a novel methodology to mimic biological properties using ionic liquids.
- Octanol-Water Partition Coefficients of Substituted α,N-Diphenylnitrones and Benzonitrile N-Oxides
- Article on octanol-water partition coefficients of substituted alpha and N-diphenylnitrones and benzonitrile N-oxides.
- Optical in-situ measurements and modeling of post-flame sulfation of NaOH(g) and NaCl(g)
- Article describes post-flame sulfation of gaseous sodium hydroxide (NaOH) and sodium chloride (NaCl) was investigated with optical in situ measurements at 850 to 1475°C. The combined experimental data, chemical equilibrium calculations and kinetic modeling of the present study support that sulfation of alkali species can occur in the gas phase through homogeneous reactions.
- Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory
- This article discusses performance of the correlation consistent composite approach for transition states.
- Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2010
- Article on phase transition enthalpy measurements of organic and organometallic compounds, sublimation, and vaporization and fusion enthalpies from 1880 to 2010.
- Plasma modification of vanadium oxynitride surfaces: Characterization by in situ XPS experiments and DFT calculations
- Article reports XPS and DFT findings regarding the O₂ plasma, NH₃ plasma, and NH₃+O₂ plasma treatment of sputter deposited vanadium oxynitride films.
- Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
- This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
- Potential Energy Surfaces for the Reaction of O Atoms with CH3I: Implications for Thermochemistry and Kinetics
- Article on the potential energy surfaces for the reaction of O atoms with CH3I and implications for thermochemistry and kinetics.
- Process for Synthesizing Oil and Surfactant-free Hyaluronic Acid Nanoparticles and Microparticles
- Patent relating to a process for synthesizing oil and surfactant-free hyaluronic acid nanoparticles and microparticles.
- Re-evaluation of rate constants for the reaction N2H4 (+ M) ⇄ NH2 + NH2 (+ M)
- Article describes how rate constants for the dissociation/recombination reaction N2H4 (+ M) ⇄ NH2 + NH2 (+ M) are determined by a combination of quantum-chemical calculations and statistical unimolecular rate theory. Implications of the present re-evaluated rate constants for the modeling of high temperature ammonia oxidation kinetics are discussed, showing an only small influence of their precise values on the overall properties of the process.
- Reactions of TpRu(CO) (NCMe) (Me) (Tp = Hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation
- Article discussing reactions of TpRu(CO)(NCMe)(Me) (Tp = Hydridotris(pyrazolyl)borate) with heteroaromatic substrates and stoichiometric and catalytic C-H activation.