Latest content added for UNT Digital Library Collection: UNT Scholarly Workshttps://digital.library.unt.edu/explore/collections/UNTSW/browse/?sort=title&fq=dc_type:text_article&fq=str_degree_department:Chemistry2024-01-23T20:55:44-06:00UNT LibrariesThis is a custom feed for browsing UNT Digital Library Collection: UNT Scholarly Works1-Benzyl-3,5-bis(4-chlorobenzylidene)-piperidin-4-one2016-10-06T22:24:21-05:00https://digital.library.unt.edu/ark:/67531/metadc910351/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc910351/"><img alt="1-Benzyl-3,5-bis(4-chlorobenzylidene)-piperidin-4-one" title="1-Benzyl-3,5-bis(4-chlorobenzylidene)-piperidin-4-one" src="https://digital.library.unt.edu/ark:/67531/metadc910351/small/"/></a></p><p>The title compound, C₂₆H₂₁Cl₂NO, crystallizes with two symmetry-independent molecules in the asymmetric unit.</p>3,5-Bis(4-chlorobenzylidene)-1-methyl-piperidin-4-one2016-10-06T22:24:21-05:00https://digital.library.unt.edu/ark:/67531/metadc910347/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc910347/"><img alt="3,5-Bis(4-chlorobenzylidene)-1-methyl-piperidin-4-one" title="3,5-Bis(4-chlorobenzylidene)-1-methyl-piperidin-4-one" src="https://digital.library.unt.edu/ark:/67531/metadc910347/small/"/></a></p><p>In the title molecule, C₂₀H₁₇Cl₂NO, the central heterocyclic ring adopts a flattened boat conformation.</p>3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77136/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77136/"><img alt="3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate" title="3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate" src="https://digital.library.unt.edu/ark:/67531/metadc77136/small/"/></a></p><p>Article describing research on 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg).</p>[5,10,15,20-Tetrakis (4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate2014-08-29T14:16:59-05:00https://digital.library.unt.edu/ark:/67531/metadc333041/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc333041/"><img alt="[5,10,15,20-Tetrakis (4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate" title="[5,10,15,20-Tetrakis (4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate" src="https://digital.library.unt.edu/ark:/67531/metadc333041/small/"/></a></p><p>Article on 5,10,15,20-tetrakis(4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate.</p>[5,10,15,20-Tetrakis(4-tolyl)porphyrin]-zinc(II) dichloromethane solvate2016-10-06T22:24:21-05:00https://digital.library.unt.edu/ark:/67531/metadc910336/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc910336/"><img alt="[5,10,15,20-Tetrakis(4-tolyl)porphyrin]-zinc(II) dichloromethane solvate" title="[5,10,15,20-Tetrakis(4-tolyl)porphyrin]-zinc(II) dichloromethane solvate" src="https://digital.library.unt.edu/ark:/67531/metadc910336/small/"/></a></p><p>In the title complex, [Zn(C₄₈H₃₆N₄)]·CH₂Cl₂, the Znᴵᴵ atom lies on an inversion center and the dichloromethane solvent molecule is disordered around an inversion center.</p>5-Cyano-1,3-phenylene diacetate2015-10-02T09:40:38-05:00https://digital.library.unt.edu/ark:/67531/metadc725813/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc725813/"><img alt="5-Cyano-1,3-phenylene diacetate" title="5-Cyano-1,3-phenylene diacetate" src="https://digital.library.unt.edu/ark:/67531/metadc725813/small/"/></a></p><p>This article discusses 5-cyano-1,3-phenylene diacetate.</p>The 2011 Beta Eta Spring Banquet. Celebration of Rediscovery of the Elements2012-11-02T13:21:42-05:00https://digital.library.unt.edu/ark:/67531/metadc111260/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc111260/"><img alt="The 2011 Beta Eta Spring Banquet. Celebration of Rediscovery of the Elements" title="The 2011 Beta Eta Spring Banquet. Celebration of Rediscovery of the Elements" src="https://digital.library.unt.edu/ark:/67531/metadc111260/small/"/></a></p><p>Article describing an Eta Beta celebration of the completion of James and Virginia Marshall's "Rediscovery of the Elements." Photographs from the event are included. Three separate articles appear on the right side of the page.</p>Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation2015-10-07T00:00:06-05:00https://digital.library.unt.edu/ark:/67531/metadc725873/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc725873/"><img alt="Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation" title="Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation" src="https://digital.library.unt.edu/ark:/67531/metadc725873/small/"/></a></p><p>Article on ab initio and kinetic modeling studies of formic acid oxidation.</p>Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass2018-06-15T22:41:44-05:00https://digital.library.unt.edu/ark:/67531/metadc1164551/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1164551/"><img alt="Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass" title="Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass" src="https://digital.library.unt.edu/ark:/67531/metadc1164551/small/"/></a></p><p>This article investigates the thermal conversion of CH₃Cl.</p>An ab Initio Investigation of Halocarbenes2015-08-20T21:49:09-05:00https://digital.library.unt.edu/ark:/67531/metadc699809/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc699809/"><img alt="An ab Initio Investigation of Halocarbenes" title="An ab Initio Investigation of Halocarbenes" src="https://digital.library.unt.edu/ark:/67531/metadc699809/small/"/></a></p><p>Article on an ab initio investigation of halocarbenes.</p>Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers2014-01-21T10:26:05-06:00https://digital.library.unt.edu/ark:/67531/metadc270795/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc270795/"><img alt="Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers" title="Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers" src="https://digital.library.unt.edu/ark:/67531/metadc270795/small/"/></a></p><p>Article on ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers.</p>An ab Initio Study of Sulfinic Acid and Related Species2015-04-25T20:59:58-05:00https://digital.library.unt.edu/ark:/67531/metadc503242/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc503242/"><img alt="An ab Initio Study of Sulfinic Acid and Related Species" title="An ab Initio Study of Sulfinic Acid and Related Species" src="https://digital.library.unt.edu/ark:/67531/metadc503242/small/"/></a></p><p>Article on an ab initio study of sulfinic acid and related species.</p>An ab initio study of the ionization of sodium superoxide2015-08-20T21:49:09-05:00https://digital.library.unt.edu/ark:/67531/metadc699771/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc699771/"><img alt="An ab initio study of the ionization of sodium superoxide" title="An ab initio study of the ionization of sodium superoxide" src="https://digital.library.unt.edu/ark:/67531/metadc699771/small/"/></a></p><p>Article on an ab initio study of the ionization of sodium superoxide.</p>An ab initio study of the reaction of atomic hydrogen with sulfur dioxide2015-08-20T21:49:09-05:00https://digital.library.unt.edu/ark:/67531/metadc699787/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc699787/"><img alt="An ab initio study of the reaction of atomic hydrogen with sulfur dioxide" title="An ab initio study of the reaction of atomic hydrogen with sulfur dioxide" src="https://digital.library.unt.edu/ark:/67531/metadc699787/small/"/></a></p><p>Article on an ab initio study of the reaction of atomic hydrogen with sulfur dioxide.</p>Abraham Model Correlations for Describing Solute Transfer into 2-Butoxyethanol from Both Water and the Gas Phase at 298 K2015-09-04T13:25:51-05:00https://digital.library.unt.edu/ark:/67531/metadc701843/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc701843/"><img alt="Abraham Model Correlations for Describing Solute Transfer into 2-Butoxyethanol from Both Water and the Gas Phase at 298 K" title="Abraham Model Correlations for Describing Solute Transfer into 2-Butoxyethanol from Both Water and the Gas Phase at 298 K" src="https://digital.library.unt.edu/ark:/67531/metadc701843/small/"/></a></p><p>Article on Abraham model correlations for describing solute transfer into 2-butoxyethanol from both water and the gas phase at 298 K.</p>Abraham Model Correlations for Estimating Solute Transfer of Neutral Molecules into Anhydrous Acetic Acid from Water and from the Gas Phase2015-09-04T13:25:51-05:00https://digital.library.unt.edu/ark:/67531/metadc701838/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc701838/"><img alt="Abraham Model Correlations for Estimating Solute Transfer of Neutral Molecules into Anhydrous Acetic Acid from Water and from the Gas Phase" title="Abraham Model Correlations for Estimating Solute Transfer of Neutral Molecules into Anhydrous Acetic Acid from Water and from the Gas Phase" src="https://digital.library.unt.edu/ark:/67531/metadc701838/small/"/></a></p><p>Article on Abraham model correlations for estimating solute transfer of neutral molecules into anhydrous acetic acid from water and from the gas phase.</p>Abraham model correlations for predicting gas-to-liquid partition coefficients and activity coefficients of organic solutes dissolved in 1-(2-methoxyethyl)-1-methylpyrrolidinium tris(pentafluoroethyl) trifluorophosphate2013-06-20T13:10:24-05:00https://digital.library.unt.edu/ark:/67531/metadc171455/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc171455/"><img alt="Abraham model correlations for predicting gas-to-liquid partition coefficients and activity coefficients of organic solutes dissolved in 1-(2-methoxyethyl)-1-methylpyrrolidinium tris(pentafluoroethyl) trifluorophosphate" title="Abraham model correlations for predicting gas-to-liquid partition coefficients and activity coefficients of organic solutes dissolved in 1-(2-methoxyethyl)-1-methylpyrrolidinium tris(pentafluoroethyl) trifluorophosphate" src="https://digital.library.unt.edu/ark:/67531/metadc171455/small/"/></a></p><p>Article on Abraham model correlations for predicting gas-to-liquid partition coefficients and activity coefficients of organic solutes.</p>Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase2013-04-16T08:47:11-05:00https://digital.library.unt.edu/ark:/67531/metadc155635/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc155635/"><img alt="Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase" title="Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase" src="https://digital.library.unt.edu/ark:/67531/metadc155635/small/"/></a></p><p>Article on Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase.</p>Abraham Model Correlations for Solute Transfer into 2-Ethoxyethanol from Water and from the Gas Phase2015-09-04T13:25:51-05:00https://digital.library.unt.edu/ark:/67531/metadc701857/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc701857/"><img alt="Abraham Model Correlations for Solute Transfer into 2-Ethoxyethanol from Water and from the Gas Phase" title="Abraham Model Correlations for Solute Transfer into 2-Ethoxyethanol from Water and from the Gas Phase" src="https://digital.library.unt.edu/ark:/67531/metadc701857/small/"/></a></p><p>Article on Abraham model correlations for solute transfer into 2-ethoxyethanol from water and from the gas phase.</p>Abraham Model Correlations for Transfer of Neutral Molecules and Ions to Sulfolane2013-04-26T10:06:31-05:00https://digital.library.unt.edu/ark:/67531/metadc157293/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc157293/"><img alt="Abraham Model Correlations for Transfer of Neutral Molecules and Ions to Sulfolane" title="Abraham Model Correlations for Transfer of Neutral Molecules and Ions to Sulfolane" src="https://digital.library.unt.edu/ark:/67531/metadc157293/small/"/></a></p><p>Article on Abraham model correlations for the transfer of neutral molecules and ions to sulfolane.</p>Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K2018-02-28T18:41:07-06:00https://digital.library.unt.edu/ark:/67531/metadc1114913/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1114913/"><img alt="Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K" title="Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K" src="https://digital.library.unt.edu/ark:/67531/metadc1114913/small/"/></a></p><p>This article describes the use of a gas chromatographic headspace analysis method to experimentally determine gas-to-liquid partition coefficients and infinite dilution activity coefficients for 29 liquid organic solutes dissolved in triethylene glycol at 298.15 K.</p>Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties2022-06-29T19:27:57-05:00https://digital.library.unt.edu/ark:/67531/metadc1953958/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1953958/"><img alt="Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties" title="Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties" src="https://digital.library.unt.edu/ark:/67531/metadc1953958/small/"/></a></p><p>Article using literature solubilities to obtain properties or descriptors of melatonin.</p>Abraham Model Linear Free Energy Relationships as a Means of Extending Solubility Studies to Include the Estimation of Solute Solubilities in Additional Organic Solvents2017-03-31T09:51:19-05:00https://digital.library.unt.edu/ark:/67531/metadc967167/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc967167/"><img alt="Abraham Model Linear Free Energy Relationships as a Means of Extending Solubility Studies to Include the Estimation of Solute Solubilities in Additional Organic Solvents" title="Abraham Model Linear Free Energy Relationships as a Means of Extending Solubility Studies to Include the Estimation of Solute Solubilities in Additional Organic Solvents" src="https://digital.library.unt.edu/ark:/67531/metadc967167/small/"/></a></p><p>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.</p>Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data2022-08-26T12:06:48-05:00https://digital.library.unt.edu/ark:/67531/metadc1984185/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1984185/"><img alt="Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data" title="Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data" src="https://digital.library.unt.edu/ark:/67531/metadc1984185/small/"/></a></p><p>This article determines Abraham model L solute descriptors for 149 additional C11 to C42 monomethylated and polymethylated alkanes based on published Kovat’s retention indices based upon gas–liquid chromatographic measurements.</p>Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors2022-08-26T12:07:21-05:00https://digital.library.unt.edu/ark:/67531/metadc1984186/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1984186/"><img alt="Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors" title="Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors" src="https://digital.library.unt.edu/ark:/67531/metadc1984186/small/"/></a></p><p>This article calculates Abraham model solute descriptors using published solubility data for 4,5-dihydroxyanthraquinone-2-carboxylic acid dissolved in several organic solvents of varying polarity and hydrogen-bonding character.</p>Abraham Solvation Parameter Model: Prediction of Enthalpies of Vaporization and Sublimation of Mono-Methyl Branched Alkanes Using Measured Gas Chromatographic Data2022-05-27T05:54:59-05:00https://digital.library.unt.edu/ark:/67531/metadc1934129/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1934129/"><img alt="Abraham Solvation Parameter Model: Prediction of Enthalpies of Vaporization and Sublimation of Mono-Methyl Branched Alkanes Using Measured Gas Chromatographic Data" title="Abraham Solvation Parameter Model: Prediction of Enthalpies of Vaporization and Sublimation of Mono-Methyl Branched Alkanes Using Measured Gas Chromatographic Data" src="https://digital.library.unt.edu/ark:/67531/metadc1934129/small/"/></a></p><p>Article determines Abraham model L solute descriptors for 174 additional mono-methyl branched alkanes based on published linear-programmed gas chromatographic retention indices.</p>Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling2022-06-15T15:13:56-05:00https://digital.library.unt.edu/ark:/67531/metadc1944196/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944196/"><img alt="Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling" title="Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling" src="https://digital.library.unt.edu/ark:/67531/metadc1944196/small/"/></a></p><p>Article reporting the change in the transient absorption characteristics of monolayer MoS2 and the modified PL emission characteristics in a monolayer MoS2–GaN (0001) heterostructure due to the coupling of carriers with the phonon modes and the energy exchange at the interface. The results demonstrate the relevance of interface coupling between the semiconductors for the development of optical and electronic applications.</p>Accelerated reliability testing of Cu-Al bimetallic contact by a micropattern corrosion testing platform for wire bond device application2021-10-21T11:11:59-05:00https://digital.library.unt.edu/ark:/67531/metadc1852158/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1852158/"><img alt="Accelerated reliability testing of Cu-Al bimetallic contact by a micropattern corrosion testing platform for wire bond device application" title="Accelerated reliability testing of Cu-Al bimetallic contact by a micropattern corrosion testing platform for wire bond device application" src="https://digital.library.unt.edu/ark:/67531/metadc1852158/small/"/></a></p><p>This article presents a novel method of in-situ investigation of the device corrosion process to capture the real time mechanistic information not obtained in standard reliability testing.</p>Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77173/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77173/"><img alt="Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)" title="Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)" src="https://digital.library.unt.edu/ark:/67531/metadc77173/small/"/></a></p><p>Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).</p>Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution2016-08-31T10:05:56-05:00https://digital.library.unt.edu/ark:/67531/metadc862719/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc862719/"><img alt="Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution" title="Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution" src="https://digital.library.unt.edu/ark:/67531/metadc862719/small/"/></a></p><p>This article discusses potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size.</p>Acetaldehyde oxidation at elevated pressure2024-01-23T20:55:44-06:00https://digital.library.unt.edu/ark:/67531/metadc2243696/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc2243696/"><img alt="Acetaldehyde oxidation at elevated pressure" title="Acetaldehyde oxidation at elevated pressure" src="https://digital.library.unt.edu/ark:/67531/metadc2243696/small/"/></a></p><p>A detailed chemical kinetic model for oxidation of CH3CHO at intermediate to high temperature and elevated pressure has been developed and evaluated by comparing predictions to novel high-pressure flow reactor experiments as well as shock tube ignition delay measurements and jet-stirred reactor data from literature. The flow reactor experiments were conducted with a slightly lean CH3CHO/O2 mixture highly diluted in N2 at 600–900 K and pressures of 25 and 100 bar. This is the accepted manuscript version of the published article.</p>Acid-Base Indicators: Transition Colours and pH Ranges Determined in Select Aqueous-Organic Mixed Solvents2015-10-02T09:40:38-05:00https://digital.library.unt.edu/ark:/67531/metadc725838/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc725838/"><img alt="Acid-Base Indicators: Transition Colours and pH Ranges Determined in Select Aqueous-Organic Mixed Solvents" title="Acid-Base Indicators: Transition Colours and pH Ranges Determined in Select Aqueous-Organic Mixed Solvents" src="https://digital.library.unt.edu/ark:/67531/metadc725838/small/"/></a></p><p>Article on acid-base indicators and transition colours and pH ranges determined in select aqueous-organic mixed solvents.</p>Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches2012-10-09T10:02:29-05:00https://digital.library.unt.edu/ark:/67531/metadc107767/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc107767/"><img alt="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" title="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" src="https://digital.library.unt.edu/ark:/67531/metadc107767/small/"/></a></p><p>Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).</p>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 Study2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77141/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77141/"><img alt="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" title="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" src="https://digital.library.unt.edu/ark:/67531/metadc77141/small/"/></a></p><p>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.</p>Activation of water on the TiO2 (110) surface: The case of Ti adatoms2013-01-16T12:47:13-06:00https://digital.library.unt.edu/ark:/67531/metadc132989/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc132989/"><img alt="Activation of water on the TiO2 (110) surface: The case of Ti adatoms" title="Activation of water on the TiO2 (110) surface: The case of Ti adatoms" src="https://digital.library.unt.edu/ark:/67531/metadc132989/small/"/></a></p><p>Article on the activation of water on the TiO2 (110) surface.</p>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 Chains2013-07-24T13:20:48-05:00https://digital.library.unt.edu/ark:/67531/metadc174732/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc174732/"><img alt="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" title="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" src="https://digital.library.unt.edu/ark:/67531/metadc174732/small/"/></a></p><p>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.</p>Activity Coefficients at Infinite Dilution for Organic Solutes Dissolved in Three 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Bearing Short Linear Alkyl Side Chains of Three to Five Carbons2013-08-30T15:35:44-05:00https://digital.library.unt.edu/ark:/67531/metadc179669/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc179669/"><img alt="Activity Coefficients at Infinite Dilution for Organic Solutes Dissolved in Three 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Bearing Short Linear Alkyl Side Chains of Three to Five Carbons" title="Activity Coefficients at Infinite Dilution for Organic Solutes Dissolved in Three 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Bearing Short Linear Alkyl Side Chains of Three to Five Carbons" src="https://digital.library.unt.edu/ark:/67531/metadc179669/small/"/></a></p><p>Article discussing activity coefficients at infinite dilution for organic solutes dissolved in three 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids bearing short linear alkyl side chains of three to five carbons.</p>Activity Coefficients at Infinite Dilution of Organic Compounds in Four New Imidazolium-Based Ionic Liquids2014-06-06T11:19:19-05:00https://digital.library.unt.edu/ark:/67531/metadc288010/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc288010/"><img alt="Activity Coefficients at Infinite Dilution of Organic Compounds in Four New Imidazolium-Based Ionic Liquids" title="Activity Coefficients at Infinite Dilution of Organic Compounds in Four New Imidazolium-Based Ionic Liquids" src="https://digital.library.unt.edu/ark:/67531/metadc288010/small/"/></a></p><p>Article on activity coefficients at infinite dilution of organic compounds in four new imidazolium-based ionic liquids.</p>Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography2014-06-22T21:07:21-05:00https://digital.library.unt.edu/ark:/67531/metadc304733/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc304733/"><img alt="Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography" title="Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography" src="https://digital.library.unt.edu/ark:/67531/metadc304733/small/"/></a></p><p>Article on activity coefficients at infinite dilution of organic compounds in trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide using inverse gas chromatography.</p>Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?2014-01-21T10:26:05-06:00https://digital.library.unt.edu/ark:/67531/metadc270793/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc270793/"><img alt="Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?" title="Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?" src="https://digital.library.unt.edu/ark:/67531/metadc270793/small/"/></a></p><p>Article on ad-dimers on strained carbon nano-tubes.</p>Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation2017-06-20T09:03:14-05:00https://digital.library.unt.edu/ark:/67531/metadc980830/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc980830/"><img alt="Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation" title="Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation" src="https://digital.library.unt.edu/ark:/67531/metadc980830/small/"/></a></p><p>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.</p>Advanced modeling of materials with PAOFLOW 2.0: New features and software design2021-09-22T14:33:22-05:00https://digital.library.unt.edu/ark:/67531/metadc1838911/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1838911/"><img alt="Advanced modeling of materials with PAOFLOW 2.0: New features and software design" title="Advanced modeling of materials with PAOFLOW 2.0: New features and software design" src="https://digital.library.unt.edu/ark:/67531/metadc1838911/small/"/></a></p><p>This article describes the recent re-design of the code and the new features and improvements in performance of PAOFLOW, a software tool that constructs tight-binding Hamiltonians from self-consistent electronic wavefunctions by projecting onto a set of atomic orbitals.</p>AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids2022-06-15T15:18:18-05:00https://digital.library.unt.edu/ark:/67531/metadc1944161/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944161/"><img alt="AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids" title="AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids" src="https://digital.library.unt.edu/ark:/67531/metadc1944161/small/"/></a></p><p>Article introducing the quasiharmonic approximation three-phonon method to calculate the thermodynamic properties of both nonmetallic and metallic compounds. This study demonstrates that QHA3P is an ideal framework for the high-throughput prediction of finite-temperature material properties, combining the accuracy of QHA with the computational efficiency of SC-QHA.</p>Aggregation-induced phosphorescence sensitization in two heptanuclear and decanuclear gold–silver sandwich clusters2021-10-21T11:13:16-05:00https://digital.library.unt.edu/ark:/67531/metadc1852164/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1852164/"><img alt="Aggregation-induced phosphorescence sensitization in two heptanuclear and decanuclear gold–silver sandwich clusters" title="Aggregation-induced phosphorescence sensitization in two heptanuclear and decanuclear gold–silver sandwich clusters" src="https://digital.library.unt.edu/ark:/67531/metadc1852164/small/"/></a></p><p>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.</p>Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis2014-07-18T11:30:51-05:00https://digital.library.unt.edu/ark:/67531/metadc307096/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc307096/"><img alt="Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis" title="Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis" src="https://digital.library.unt.edu/ark:/67531/metadc307096/small/"/></a></p><p>Article on air to blood distribution of volatile organic compounds and a linear free energy analysis.</p>Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses2014-10-23T12:02:27-05:00https://digital.library.unt.edu/ark:/67531/metadc406343/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc406343/"><img alt="Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses" title="Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses" src="https://digital.library.unt.edu/ark:/67531/metadc406343/small/"/></a></p><p>Article on air to muscle and blood/plasma to muscle distribution of volatile organic compounds and drugs and linear free energy analyses.</p>ALKBH7 Variant Related to Prostate Cancer Exhibits Altered Substrate Binding2017-08-29T09:38:41-05:00https://digital.library.unt.edu/ark:/67531/metadc990959/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc990959/"><img alt="ALKBH7 Variant Related to Prostate Cancer Exhibits Altered Substrate Binding" title="ALKBH7 Variant Related to Prostate Cancer Exhibits Altered Substrate Binding" src="https://digital.library.unt.edu/ark:/67531/metadc990959/small/"/></a></p><p>This article reports a targeted search for single nucleotide polymorphisms (SNPs) and functional impact characterization of human ALKBH family dioxygenases related to prostate cancer.</p>Ammonia Oxidation at High Pressure and Intermediate Temperatures2017-08-29T09:38:41-05:00https://digital.library.unt.edu/ark:/67531/metadc991012/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc991012/"><img alt="Ammonia Oxidation at High Pressure and Intermediate Temperatures" title="Ammonia Oxidation at High Pressure and Intermediate Temperatures" src="https://digital.library.unt.edu/ark:/67531/metadc991012/small/"/></a></p><p>This article describes ammonia oxidation experiments conducted at high pressure (30 bar and 100 bar) under oxidizing and stoichiometric conditions, respectively, and temperatures ranging from 450 to 925 K.</p>Analysis of immobilized artificial membrane retention factors for both neutral and ionic species2013-06-20T13:10:24-05:00https://digital.library.unt.edu/ark:/67531/metadc171454/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc171454/"><img alt="Analysis of immobilized artificial membrane retention factors for both neutral and ionic species" title="Analysis of immobilized artificial membrane retention factors for both neutral and ionic species" src="https://digital.library.unt.edu/ark:/67531/metadc171454/small/"/></a></p><p>Article on the analysis of immobilized artificial membrane retention factors for both neutral and ionic species.</p>Analysis of the Fe 2p XPS for hematite 𝛂 Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings2022-05-27T05:47:07-05:00https://digital.library.unt.edu/ark:/67531/metadc1934014/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1934014/"><img alt="Analysis of the Fe 2p XPS for hematite 𝛂 Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings" title="Analysis of the Fe 2p XPS for hematite 𝛂 Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings" src="https://digital.library.unt.edu/ark:/67531/metadc1934014/small/"/></a></p><p>Article analyzes the origins of the complex Fe 2p X-Ray Photoelectron Spectra (XPS) of hematite (α-Fe₂O₃) and is related to the character of the bonding in this compound. This analysis provides a new and novel view of the reasons for XPS binding energies (BEs) and BE shifts, which deepens the current understanding and interpretation of the physical and chemical significance of the XPS. This article is part of the JCP Special Topic on Oxide Chemistry and Catalysis.</p>