UNT Scholarly Works - 809 Matching Results

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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.
Descriptors for Pentane-2,4-dione and Its Derivatives
This article uses equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives.
Porphyrinoid rotaxanes: building a mechanical picket fence
This article describes the active template CuAAC synthesis of interlocked triazole functionalised porphyrinoids in excellent yield.
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
The role of the 5f valence orbitals of early actinides in chemical bonding 5f valence orbiatls of early actinides in chemical bonding
This article illuminates the role of the 5f valence orbitals of uranium, neptunium and plutonium in chemical bonding using advanced spectroscopies.
Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals
This article presents the calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules using a common computer algorithm on the basis of a group-additivity method.
Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?
This article examines experimental heats of formation and enthalpies obtained from G4 calculations to find that the resonance stabilization of the two unpaired electrons in triplet O₂, relative to the unpaired electrons in two hydroxyl radicals, amounts to 100 kcal/mol.
Computational investigation of O₂ diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O₂ transport
This article discusses the use of computational simulations to investigate possible migration pathways inside AlkB for O₂ molecules.
Further calculations on solubility of 2-chloro-3-(trifluoromethyl)pyridine in ethanol + 1-propanol solvent mixtures at various temperatures
This article reports on the reanalysis of reported calculations on solubility data of 2-chloro-3-(trifluoromethyl)pyridine in binary ethanol + 1-propanol solvent mixtures at various temperatures, and several additional points regarding the correlations.
Commentary on "Correlation of solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate versus dielectric constants of water + ethanol mixtures"
This article discusses the finding that Apelblat model equation coefficients are found to give calculated mole fractions that exceed unity for the solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate dissolved in binary aqueous-ethanol solvent mixtures.
Direct Graphene Growth on Metal Oxides by Molecular Epitaxy
Patent relating to the controlled, layer-by-layer growth of graphene on a useful, magnetizable/and or insulating substrate using molecular beam epitaxy (MBE).
Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes
This article presents a detailed study on constructing potential energy surfaces using a machine learning method, namely, Gaussian process regression.
Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation
This article discusses the use of neutron diffraction and molecular simulations to investigate the framework expansion behaviour and the accessibility of the small pockets to N₂, O₂, and CO₂.
Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds and Ionic Liquids. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 2. C11-C192.
This article updates the second part of a compendium of phase change enthalpies published in 2010 to include the period 1880-2015.
Redox non-innoence permits catalytic nitrene carbonylation by (dadi)Ti=NAd (Ad = adamantyl)
This article describes (dadi)Ti(X/L) species that manifest redox non-innocence (RNI), including a rare instance in which carbon monoxide does not affect redox activity at the metal, and does not bind, thus permitting its use as a substrate in catalysis.
Pharmaceuticals Solubility is Still Nowadays Widely Studied Everywhere
This editorial discusses the importance of equilibrium solubility in pharmaceutical areas.
ALKBH7 Variant Related to Prostate Cancer Exhibits Altered Substrate Binding
This article reports a targeted search for single nucleotide polymorphisms (SNPs) and functional impact characterization of human ALKBH family dioxygenases related to prostate cancer.
The Mechanisms and Biomedical Applications of an NIR BODIPY-Based Switchable Fluorescent Probe
This article investigates the switching mechanism of a recently reported near-infrared environment-sensitive fluorophore, ADP(CA)₂.
Commentary on "Effect of β-alanine and the solvent composition on the solubility of solvate of calcium D-pantothenate containing four molecules of methanol and one molecule of water (D-PC·4MeOH·1H₂O)"
This article points out problems associated with two of the mathematical treatments used by authors Han et al. (2017) for the solubility behavior of calcium D-panthenate solvate as the mole fraction concentration β-alanine approaches zero.
Graphene Magnetic Tunnel Junction Spin Filters and Methods of Making
Patent relating to methods of forming a few molecule thick graphene layer on a ferromagnetic layer, at temperatures and conditions consistent with integration with silicon-based complementary metal oxide semiconductors (Si CMOS).
A Dual-Modality System for Both Multi-Color Ultrasound-Switchable Fluorescence and Ultrasound Imaging
This article discusses the development of a dual-modality imaging system by combining recently developed ultrasound-switchable fluorescence (USF) imaging technology with the conventional ultrasound (US) B-mode imaging.
Commentary on "Thermodynamic equilibrium of hydroxyacetic acid in pure and binary solvent systems"
This article discusses published mathematical representations by Huant et al. (2017) for describing how the measured mole fraction solubility varies with solvent composition in the binary (ethanol + ethyl acetate) and binary (acetone + ethanol) solvent systems.
Commentary on "Solubility and solution thermodynamics of cetilistat in water and (acetone, isopropyl alcohol, acetonitrile) binary solvent mixtures"
This article reanalyzes experimental solubility data reported in the recent paper "Solubility and solution thermodynamics of cetilistat in water and (acetone, isopropyl alcohol, acetonitrile) binary solvent mixtures" in the Journal of Molecular Liquids.
Solubility and preferential solvation of some n-alkyl-parabens in methanol + water mixtures at 298.15 K
This article describes methyl, ethyl and propyl parabens equilibrium solubility as determined in (methanol + water) binary mixtures at 298.15 K.
Enthalpies of solution and enthalpies of solvation of organic solutes in ethylene glycol at 298.15 K: prediction and analysis of intermolecular interaction contributions
This article studies thermochemistry of solvation of inert gases and organic solutes in ethylene glycol was thoroughly studied using solution calorimetry technique.
Molecularly imprinted polymer based extended-gate field-effect transistor chemosensors for phenylalanine enantioselective sensing
This article discusses the design and synthesis of molecularly imprinted polymers, guided by DFT calculations.
Comment on "Measurement and correlation of the solubility of p-coumaric acid in nine pure and water + ethanol mixed sovlents at temperatures from 293.15 to 333.15 K"
This article provides comments on the article "Measurement and correlation of the solubility of p-coumaric acid in nine pure and water + ethanol mixed solvents at temperatures from 293.15 to 333.15 K" published in the Journal of Chemical and Engineering Data in 2016.
Electrochemical Formation of Cerium Oxide/Layered Silicate Nanocomposite Films
This article presents electrochemical deposition of a ceramic with nanoclay addition, cerium oxide/layered silicate films.
Commentary on "Measurement and Correlation of the Solubility of Telmisartan (Form A) in Nine Different Solvents from 277.85 to 338.35 K"
This article presents the correct computation methodology for determining solute descriptors from experimental solubility data.
High-Resolution Ultrasound-Switchable Fluorescence Imaging in Centimeter-Deep Tissue Phantoms with High Signal-To-Noise Ratio and High Sensitivity via Novel Contrast Agents
This article discusses the achievement of high spatial resolution (~ 900 μm) in 3-centimeter-deep tissue phantoms with high signal-to-noise ratio (SNR) and high sensitivity (3.4 picomoles of fluorophore in a volume of 68 nanoliters can be detected).
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.
Further Numerical Analyses on the Solubility of Sulfapyridine in Ethanol + Water Mixtures
This article aims to correlate the solubility of sulfapyridine and sulfadiazine in ethanol + water mixtures by means of the Jouyban-Acree model, and to evaluate the preferential solvation of sulfapyridine in these mixtures by using the inverse Kirkwood-Buff integrals.
Using Paired Depth Interviews to Collect Qualitative Data
This article defines and describes paired depth interviews, discusses conceptualizations of paired depth interviews using Roulston's framework, delineates the strengths and limitations of paired depth interviews, and provides examples of paired depth interviews utilized in helping professions.
Relative Rate and Product Studies of the Reactions of Atomic Chlorine with Tetrafluoroethylene, 1,2-Dichloro-1,2-difluoroethylene, 1,1-Dichloro-2,2-difluoroethylene, and Hexafluoro-1,3-butadiene in the Presence of Oxygen
This article assesses rates of reactions in the context of atmospheric chemistry.
Abraham Model Linear Free Energy Relationships as a Means of Extending Solubility Studies to Include the Estimation of Solute Solubilities in Additional Organic Solvents
This article calculates Abraham model solute descriptors for 5-nitro-8-hydroxyquinoline, 2-methyl-6-nitroaniline, and terephthaldialdehyde using experimental solubility data taken from papers published in The Journal of Chemical Thermodynamics in 2016.
Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C1-C10
This article updates a compendium of phase change enthalpies published in 2010 to include the period 1880-2015.
Wafer Fabrication Monitoring/Control System and Method
Patent relating to systems and methods for monitoring and testing patterning processes including etching, cleaning, and depositing of low k and ultra-low k dielectrics for semiconductor technologies.
Negative ion photoelectron spectroscopy of P₂N₃⁻: electron affinity and electronic structures of P₂N₃˙
This article reports a negative ion photoelectron spectroscopy (NIPES) and ab initio study of the recently synthesized planar aromatic inorganic ion P₂N₃⁻, to investigate the electronic structures of P₂N₃⁻ and its neutral P₂N₃˙ radical.
Electrodeposition of Cu-Ni Composite Coatings
This book chapter reviews the electrodeposition of Cu-Ni incorporated with nano- to microparticles to produce metal matrix composites.
Isomerization of the osmium-tellurium cluster Os₃(𝜇-TeR)₂(CO)₁₀: a kinetic and computational study
This article discusses the kinetics for the isomerization of the 50e cluster Os₃(𝜇-TeTol-p)₂(CO)₁₀ as measured experimentally by H NMR spectroscopy.
Solution thermodynamics and preferential solvation of sulfamethazine in (methanol + water) mixtures
This article discusses the determination of the solubility of sulfamethazine (SMT) in {methanol (1) + water (2)} co-solvent mixtures at five different temperatures from 293.15 K to 313.15 K. The Jouyban-Acree model was used to correlate/predict the solubility values.
Bad Pyrmont Spa
Photo depicts the Bad Pyrmont Spa in western Germany which is known for its therapeutic baths and vapor cave. The paragraph on the bottom of page 70 gives details about the photo and the spa.
Rediscovery of the Elements: The Rare Earths - The Confusing Years
This article gives a timeline of research conducted on the rare earths, 17 elements found in the f-block and Group III chemical family of the Periodic Table. It covers discoveries made after the success of Swedish chemist, Carl Gustaf Mosander. The article describes the categorization of the rare earths that took place after Mosander's time, as well as separation techniques that developed.
Electrochemical Synthesis of Rare Earth Ceramic Oxide Coatings
This book chapter discusses the electrochemical synthesis of lanthanum, cerium, and praseodymium oxides.
Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
This article describes the crystal structure of the title compound, and examines application as an agent for locating cancer cells with two-photon excited fluorescence as as a potential agent for a photodynamic treatment of cancer. This article includes supporting information with computing details of the study.
Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state
This article reports the NIPE spectrum of CO₃ and assign the peaks in it with the help of DFT and ab initio calculations.
Comments Concerning "A Possible Simplification of the Goss-Modified Abraham Solvation Equation"
This article provides comments concerning "A possible simplification of the Goss-modified Abraham solvation equation," published in Chemosphere in 2013.
Using Water-Solvent Systems To Estimate In Vivo Blood-Tissue Partition Coefficients
This article discusses water-solvent systems for estimating in vivo blood-tissue partition coefficients.
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.
Rediscovery of the Elements: The Rare Earths - The Beginnings
This article explores the rare earths, the chemically similar elements that occupy the f-block of the Periodic Table and the Group III chemical family. The articles shows the locations that certain rare earths were originally found. It also gives details on where the elements can be found currently, as well as major production areas. The cover of the Fall 2015 Hexagon journal (Vol. 106, Issue 3) features the Mountain Pass rare earth ore body in Southern California, which is mentioned in the article on pages 40-45 of the journal. A description of the photo on the cover of the journal can be found on page 38.