UNT Scholarly Works - 290 Matching Results

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Solubility prediction of salicylic acid in water-ethanol-propylene glycol mixtures using the Jouyban-Acree model: Article on the solubility prediction of salicylic acid in water-ethanol-propylene glycol mixtures using the Jouyban-Acree model.
Edmonds et al. Reply: This article is a response to an article by M. Adell et al. [Phy. Rev. Lett. 94, 139701 (2005)] about semiconductor-based spintronics research.
Electronic and Transport Properties of Artificial Gold Chains: Article on electronic and transport properties of artificial gold chains.
Onset of Ferrielectricity and the Hidden Nature of Nanoscale Polarization in Ferroelectric Thin Films: Article on the onset of ferrielectricity and the hidden nature of nanoscale polarization in ferroelectric thin films.
Erratum: First-Principles Theory of Correlated Transport through Nanojunctions [Phys. Rev. Lett. 94, 116802 (2005)]: This article provides the correction of an equation that was misprinted in Physical Review Letters 94, 116802 (2005).
Dissociation of Water on Defective Carbon Substrates: Article on the dissociation of water on defective carbon substrates.
First-Principles Theory of Correlated Transport through Nanojunctions: Article on the first-principles theory of correlated transport through nanojunctions.
Phase Equilibria in High Energy Density PVDF-Based Polymers: Article on phase equilibria in high energy density PVDF-based polymers.
Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers: Article on ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers.
Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes: Article on band structure and quantum conductance of nanostructures from maximally localized Wannier functions.
Dynamic Conductance of Carbon Nanotubes: Article on dynamic conductance of carbon nanotubes.
Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Alcohol Solvents Based on the Abraham Model: This document includes supplemental material to an article titled "Enthalpy of solvation correlations for gaseous solutes dissolved in alcohol solvents based on the Abraham model," published in QSAR & Combinatorial Science.
Supplemental Material for Correlation of Human and Animal Air-to-Blood Partition Coefficients with a Single Linear Free Energy Relationship Model: This document includes supplemental material to an article titled "Correlation of human and animal air-to-blood partition coefficients with a single linear free energy relationship model," published in QSAR & Combinatorial Science.
Mn Interstitial Diffusion in (Ga, Mn)As: This article describes a combined theoretical and experimental study of the ferromagnetic semiconductor (Ga, Mn)As which explains the remarkably lard changes observed on low-temperature annealing.
Supporting Information: Thermochemical studies on 3-methylquinoxaline-2-carboxamide 1,4-dioxide derivatives: enthalpies of formation and of (N-O) bond dissociation: This document includes supplemental material to an article titled "Thermochemical studies on 3-methylquinoxaline-2-carboxamide 1,4-dioxide derivatives: enthalpies of formation and of (N-O) bond dissociation," published in the Journal of Physical Chemistry B.
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.
Supporting Material for: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model: This document includes supporting material for an article titled, "Enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model," published in the Journal of Chemical Information and Modeling.
The relaxation of OH (v = 1) and OD (v = 1) by H2O and D2O at temperatures from 251 to 390 K: Article on the relaxation of OH (v = 1) and OD (v = 1) by H₂O and D₂O at temperatures from 251 to 390 K.
Reaction of hydroxyl radicals with trichloroethylene: Evidence for chlorine elimination channels at elevated temperatures: Article on the reaction of hydroxyl radicals with trichloroethylene and evidence for chlorine elimination channels at elevated temperatures.
Ligand-field effects for the 3p photoelectron spectra of Cr2O3: This article discusses ligand-field effects for the 3p photoelectron spectra of Cr2O3.
Cluster Core-Level Binding-Energy Shifts: The Role of Lattice Strain: Article discussing research on cluster core-level binding-energy shifts and the role of lattice strain.
Effects of covalency on the p-shell photoemission of transition metals: MnO: This article discusses the effects of covalency on the p-shell photoemission of transition metals. The treatment of covalency has not been included previously in ab initio theoretical studies of the 2p-shell XPS of transition-metal complexes. In this work, covalent interactions between the metal and ligands are treated on an equal footing with spin-orbit splittings.
Many-body effects in the 4f x-ray photoelectron spectroscopy of the U5+ and U4+ free ions: This article discusses many-body effects in the 4f x-ray photoelectron spectroscopy of the U5+ and U4+ free ions.
Conversions of Ruthenium (III) Alkyl Complexes to Ruthenium (II) through Ru-Calkyl Bond Homolysis: This article discusses conversions of Ruthenium(III) alkyl complexes.
Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C-H Bonds to Olefins: This article discusses experimental and computational studies of Ruthenium(II)-Catalyzed addition of arene C-H bonds to olefins.
Reversible Beta-Hydrogen Elimination of Three-Coordinate Iron(II) Alkyl Complexes: Mechanistic and Thermodynamic Studies: Article discussing mechanistic and thermodynamic studies and reversible beta-hydrogen elimination of three-coordinate iron(II) alkyl complexes.
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.
Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C): Article discussing the synthesis and reactivity of a coordinatively unsaturated Ruthenium(II) parent amido complex and studies of X-H activation (X = H or C).
Ruthenium(II)-Mediated Carbon-Carbon Bond Formation between Acetonitrile and Pyrrole: Combined Experimental and Computational Study: This article discusses ruthenium(II)-mediated carbon-carbon bond formation between acetonitrile and pyrrole.
Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C-N or C-O Multiple Bonds: C-C Bond Formation, N-H Bond Cleavage, and Decarbonylation Reactions: Article on the reactions of an Ru(II) phenyl complex with substrates that possess C-N or C-O multiple bonds and C-C bond formation, N-H bond cleavage, and decarbonylation reactions.
Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Biomolecular Formation of Alkanes: This article discusses single-electron oxidation of monomeric copper(I) alkyl complexes.
Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution: This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.
The kinetics of the reaction of H atoms with C₄F₆: Article on the kinetics of the reaction of H atoms with C₄F₆.
Kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene: Article on kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene.
Phase Change Enthalpies and Entropies of Liquid Crystals: Article on phase change enthalpies and entropies of liquid crystals.
Enthalpies of Sublimation of Organic and Organometallic Compounds. 1910-2001: Article on enthalpies of sublimation of organic and organometallic compounds.
Enthalpies of Vaporization of Organic and Organometallic Compounds, 1880-2002: Article on enthalpies of vaporization of organic and organometallic compounds, 1880-2002.
Solubility of Crystalline Nonelectrolyte Solutes in Organic Solvents: Mathematical Correlation of Benzil Solubilities with the Abraham General Solvation Model: Article on the solubility of crystalline nonelectrolyte solutes in organic solvents and the mathematical correlation of benzil solubilities with the Abraham general solvation model.
The Dissociation Enthalpies of Terminal (N--O) Bonds in Organic Compounds: Article on the dissociation enthalpies of terminal (N-O) bonds in organic compounds.
Slow Hydrogen Transfer Reactions of Oxo- and Hydroxo-Vanadium Compounds: The Importance of Intrinsic Barriers: Article on slow hydrogen atom transfer reactions of oxo- and hydroxo-vanadium compounds and the importance of intrinsic barriers.
Olefin Substitution in (silox)3M(olefin) (silox = tBu3SiO; M = Nb, Ta): The Role of Density of States in Second vs Third Row Transition Metal Reactivity: This article discusses the role of density of states in second vs third row transition metal reactivity.
Nitroxyl Radical plus Hydroxylamine Pseudo Self-Exchange Reactions: Tunneling in Hydrogen Atom Transfer: Article on nitroxyl radical plus hydroxylamine pseudo self-exchange reactions and tunneling in hydrogen atom transfer.
Low Coordinate, Monomeric Molybdenum and Tungsten(III) Complexes: Structure, Reactivity and Calculational Studies of (silox)3Mo and (silox)3ML (M = Mo, W; L = PMe3, CO; silox = tBu3SiO): This article discusses low coordinate, monomeric molybdenum and tungsten(III) complexes.
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation: Article discussing research on the catalytic tuning of a phosphinoethane ligand for enhanced C-H activation.
Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity: This article discusses the rational design of macrometallocyclic trinuclear complexes with superior π-acidity and π-basicity.
Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2: Article discussing unusual electronic features and reactivity of the dipyridylazaallyl ligand and characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N and [(TMS)2NFe] 2(smif)2.
Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds: This article discusses group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds.
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.
Inter- and Intramolecular Experimental and Calculated Equilibrium Isotope Effects for (silox)₂(ᵗBu₃SiND)TiR + RH (silox = ᵗBu₃SiO): Inferred Kinetic Isotope Effects for RH/D Addition to Transient (silox)₂Ti=NSiᵗBu₃: This article discusses inter- and intramolecular experimental and calculated equilibrium isotope effects.
Electronically Unsaturated Three-Coordinate Chloride and Methyl Complexes of Iron, Cobalt, and Nickel: This article discusses electronically unsaturated three-coordinate chloride and methyl complexes of iron, cobalt, and nickel.

UNT Scholarly Works - 290 Matching Results

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