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Descriptors for the Prediction of Partition Coefficients and Solubilities of Organophosphorus Compounds (open access)

Descriptors for the Prediction of Partition Coefficients and Solubilities of Organophosphorus Compounds

This article discusses the determination of Abraham descriptors for several series of organophosphorus compounds.
Date: December 19, 2011
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
The hydrogen bond properties of water from 273 K to 573 K; equations for the prediction of gas-water partition coefficients (open access)

The hydrogen bond properties of water from 273 K to 573 K; equations for the prediction of gas-water partition coefficients

Article on the hydrogen bond properties of water from 273 K to 573 K and equations for the prediction of gas-water partition coefficients.
Date: March 29, 2012
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
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 (open access)

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.
Date: October 31, 2012
Creator: Acree, William E. (William Eugene); Baker, Gary A.; Revelli, Anne-Laure; Moïse, Jean-Charles & Mutelet, Fabrice
Object Type: Article
System: The UNT Digital Library
Prediction of Partition Coeffecients  and Permeability of Drug Molecules in Biological Systems with Abraham Model Solute Descriptors Derived from Measured Solubilities and Water-to-Organic Solvent Partition Coefficients (open access)

Prediction of Partition Coeffecients and Permeability of Drug Molecules in Biological Systems with Abraham Model Solute Descriptors Derived from Measured Solubilities and Water-to-Organic Solvent Partition Coefficients

Book chapter on the prediction of partition coefficients and permeability of drug molecules in biological systems with Abraham model solute descriptors derived from measured solubilities and water-to-organic solvent partition coefficients.
Date: February 10, 2012
Creator: Acree, William E. (William Eugene); Grubbs, Laura M. & Abraham, M. H. (Michael H.)
Object Type: Book Chapter
System: The UNT Digital Library
Prediction of Toxicity, Sensory Responses and Biological Responses with the Abraham Model (open access)

Prediction of Toxicity, Sensory Responses and Biological Responses with the Abraham Model

This book chapter discusses the prediction of toxicity, sensory responses and biological responses with the Abraham model.
Date: February 10, 2012
Creator: Acree, William E. (William Eugene); Grubbs, Laura M. & Abraham, M. H. (Michael H.)
Object Type: Book Chapter
System: The UNT Digital Library
Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers (open access)

Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers

This article discusses complex materials for molecular spintronics applications.
Date: October 16, 2012
Creator: Calzolari, Arrigo; Chen, Yifeng; Lewis, Geoffrey F.; Dougherty, Daniel B.; Shultz, David A. & Buongiorno Nardelli, Marco
Object Type: Article
System: The UNT Digital Library
Quantitative structure-property relationship studies for predicting gas to carbon tetrachloride solvation enthalpy based on partial least squares, artificial neural network and support vector machine (open access)

Quantitative structure-property relationship studies for predicting gas to carbon tetrachloride solvation enthalpy based on partial least squares, artificial neural network and support vector machine

Article on quantitative structure-property relationship studies for predicting gas to carbon tetrachloride solvation enthalpy based on partial least squares, artificial neural network and support vector machine.
Date: February 20, 2012
Creator: Dashtbozorgi, Zahra; Golmohammadi, Hassan & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Carbon Dioxide Migration Pathways in Proteins (open access)

Carbon Dioxide Migration Pathways in Proteins

Article discussing research on carbon dioxide migration pathways in proteins.
Date: March 4, 2012
Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Solubility of 2-Hydroxybenzoic Acid in Water, 1-Propanol, 2-Propanol, and 2-Propanone at (298.2 to 338.2) K and Their Aqueous Binary Mixtures at 298.2 K (open access)

Solubility of 2-Hydroxybenzoic Acid in Water, 1-Propanol, 2-Propanol, and 2-Propanone at (298.2 to 338.2) K and Their Aqueous Binary Mixtures at 298.2 K

Article discussing the solubility of 2-hydroxybenzoic acid in water, 1-propanol, 2-propanol, and 2-propanone at (298.2 to 338.2) K and their aqueous binary mixtures at 298.2 K.
Date: October 25, 2012
Creator: Fakhree, Mohammad Amin Abolghassemi; Ahmadian, Somaieh; Panahi-Azar, Vahid; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation (open access)

Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation

Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.
Date: June 26, 2012
Creator: Figg, Travis M.; Holland, Patrick L. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Synthetic Approaches to (smif)₂Ti (smif=1,3-di-(2-pyridyl)-2-azaallyl) Reveal Redox Non-Innocence and C-C Bond-Formation (open access)

Synthetic Approaches to (smif)₂Ti (smif=1,3-di-(2-pyridyl)-2-azaallyl) Reveal Redox Non-Innocence and C-C Bond-Formation

Article discussing synthetic approaches to (smif)₂Ti(smif=1,3-di-(2-pyridyl)-2-azallyl) revealing redox non-innocence and C-C bond-formation.
Date: July 25, 2012
Creator: Frazier, Brenda A.; Wolczanski, Peter T.; Keresztes, Ivan; DeBeer, Serena 1973-; Lobkovsky, Emil B.; Pierpont, Aaron W. et al.
Object Type: Article
System: The UNT Digital Library
Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br (open access)

Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br

Article on the rate constant for the reaction C2H5 + HBr → C2H6 + Br.
Date: January 23, 2012
Creator: Golden, David M.; Peng, Jingping; Goumri, Abdellatif; Yuan, Jessie & Marshall, Paul
Object Type: Article
System: The UNT Digital Library

Chiral Porphyrins as Selective Pharmaceutical Receptors

Poster presentation for the 2009 University Scholars Day at the University of North Texas discussing research on chiral porphyrins as selective pharmaceutical receptors.
Date: April 19, 2012
Creator: Guess, Spencer & Verrill, Diane
Object Type: Poster
System: The UNT Digital Library
A New Chromophoric Organic Molecule Toward Improved Molecular Optoelectronic Devices (open access)

A New Chromophoric Organic Molecule Toward Improved Molecular Optoelectronic Devices

The characterization of 2,3,6,7,10,11-hexabromotriphenylene, Br6TP, is presented toward its potential use as an n-type organic semiconductor and metal-free room temperature phosphor. The crystal structure shows both anisotropic two-dimensional BrBr interactions and inter-layer ?-stacking interactions. Photophysical characteristics were evaluated using solid-state photoluminescence and diffuse reflectance spectroscopies, revealing significantly red-shifted excitations in the visible region for the yellow solid material (compared to ultraviolet absorption bands for the colorless dilute solutions). Correlation of spectral, electrochemical, and computational data suggest the presence of an n-type semiconducting behavior due to the electron-poor aromatic ring. The material shows excellent thermal stability as demonstrated by thermogravimetric analysis and infrared spectra of a thin film deposited by thermal evaporation. The potential for Br6TP and its analogues toward use in several types of photonic and electronic devices is discussed.
Date: December 2012
Creator: Halbert, Jason Paul
Object Type: Thesis or Dissertation
System: The UNT Digital Library
Reductive Elimination of Alkylamines from Low-Valent, Alkylpalladium(II) Amido Complexes (open access)

Reductive Elimination of Alkylamines from Low-Valent, Alkylpalladium(II) Amido Complexes

This article discusses reductive elimination of alkylamines from low-valent, alkylpalladium(II) amido complexes.
Date: August 30, 2012
Creator: Hanley, Patrick S.; Marquard, Seth L.; Cundari, Thomas R., 1964- & Hartwig, John F.
Object Type: Article
System: The UNT Digital Library

Do You Know How To Maintain Beautiful Skin? Analysis of Skin Care Among Different Age Groups

Poster presentation for the 2012 University Scholars Day at the University of North Texas discussing research on skin care among different age groups.
Date: April 19, 2012
Creator: Ito, Aimi & Eve, Susan Brown
Object Type: Poster
System: The UNT Digital Library
Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes (open access)

Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes

Article discussing preparation and characterization of Ru(II) complexes.
Date: March 27, 2012
Creator: Joslin, Evan E.; McMullin, Claire L.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Sabat, Michal & Myers, William H.
Object Type: Article
System: The UNT Digital Library
Comment on "Measurement and Correlation of Solubilities of (Z)-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic Acid in Different Pure Solvents and Binary Mixtures of Water + (Ethanol, Methanol, or Glycol)" (open access)

Comment on "Measurement and Correlation of Solubilities of (Z)-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic Acid in Different Pure Solvents and Binary Mixtures of Water + (Ethanol, Methanol, or Glycol)"

Article commenting on an article titled, "Measurement and correlation of solubilities of (Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid in different pure solvents and binary mixtures of water + (ethanol, methanol, or glycol)," published in March 2011.
Date: March 7, 2012
Creator: Jouyban, Abolghasem; Fakhree, Mohammad Amin Abolghassemi & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Synthesis and Characterization of Two and Three Coordinate Gold (I) Conjugated and Rigid Metallodendrimers (open access)

Synthesis and Characterization of Two and Three Coordinate Gold (I) Conjugated and Rigid Metallodendrimers

This dissertation is a study of two major topics that involve synthetic strategies for new classes of phosphorescent gold(I)-based metallodendrimers. The phosphorescence of organic and inorganic luminophores originates from spin-orbit coupling owing to internal or external heavy atom effects as well as metal-centered emissions. Previous work in the Omary group entailed systematically designed small molecules, metallopolymers, and unconjugated metallodendrimers that contain d10 and d8 metals, whereas this dissertation aims in part to expand such strategies to the conjugated metallodendrimer regime. In one approach novel synthetic strategies were used to make first-generation phenyl acetylene dendrimers and phosphine derivatives thereof. The phosphine dendrimers are made by tethering one of the phosphines to an unsaturated dendrimer, as such phosphine dendrimers are better chromophores and luminophores due to their structural rigidity and extended conjugation. In another approach, 2- and 3-coordinate Au(I) dendritic complexes are synthesized from these phosphine dendrimers. This study is further extended to study metallodendritic complexes with different cores, for example triphenylene-based metallodendritic complexes with six acetylene branches. The physical properties of the metallodendrimers can be modulated upon proceeding to further dendrimer generations or by using solubilizing groups on the peripheral phosphines, thus allowing better processability for thin-film fabrication as required for …
Date: August 2012
Creator: Kaipa, Ushasree
Object Type: Thesis or Dissertation
System: The UNT Digital Library
Graphene/(Multilayer) Boron Nitride Heteroepitaxy for Electronic Device Applications (open access)

Graphene/(Multilayer) Boron Nitride Heteroepitaxy for Electronic Device Applications

Patent relating to graphene/(multilayer) boron nitride heteroepitaxy for electronic device applications.
Date: September 23, 2011
Creator: Kelber, Jeffry A.
Object Type: Patent
System: The UNT Digital Library
Methods of Forming Graphene/(Multilayer) Boron Nitride for Electronic Device Applications (open access)

Methods of Forming Graphene/(Multilayer) Boron Nitride for Electronic Device Applications

Patent relating to methods of forming graphene/(multilayer) boron nitride for electronic device applications.
Date: August 18, 2009
Creator: Kelber, Jeffry A.
Object Type: Patent
System: The UNT Digital Library
Development of Surface-SFED Models for Polar Solvents (open access)

Development of Surface-SFED Models for Polar Solvents

This article discusses the development of surface-SFED models for polar solvents.
Date: January 13, 2012
Creator: Lee, Sehan; Cho, Kwang-Hwi; Acree, William E. (William Eugene) & No, Kyoung Tai
Object Type: Article
System: The UNT Digital Library
CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis (open access)

CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.
Date: February 22, 2012
Creator: Liu, Cong; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels (open access)

Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels

Article on fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels.
Date: March 21, 2012
Creator: Lucassen, Arnas; Warkentin, Julia; Moshammer, Kai; Glarborg, Peter; Marshall, Paul & Kohse-Höinghaus, Katharina
Object Type: Article
System: The UNT Digital Library