Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses (open access)

Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses

Article on air to muscle and blood/plasma to muscle distribution of volatile organic compounds and drugs and linear free energy analyses.
Date: April 20, 2006
Creator: Abraham, M. H. (Michael H.); Ibrahim, Adam & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method (open access)

Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method

This article presents the calculation of the surface tension of ordinary organic and ionic liquids, based on a computer algorithm applying a refined group-additivity method.
Date: April 16, 2018
Creator: Naef, Rudolf
Object Type: Article
System: The UNT Digital Library
Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity (open access)

Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity

Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.
Date: December 20, 2011
Creator: Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
Object Type: Article
System: The UNT Digital Library
Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups (open access)

Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups

Article on cooperative effects in the annelation of benzene by multiple etheno groups.
Date: April 20, 2011
Creator: Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T.
Object Type: Article
System: The UNT Digital Library
A Coupled-Cluster Study of the Enthalpy of Formation of Nitrogen Sulfide, NS (open access)

A Coupled-Cluster Study of the Enthalpy of Formation of Nitrogen Sulfide, NS

Article on a coupled-cluster study of the enthalpy of formation of nitrogen sulfide, NS.
Date: December 20, 2002
Creator: Peebles, Lynda R. & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria (open access)

Drug Solubility Correlation Using the Jouyban–Acree Model: Effects of Concentration Units and Error Criteria

Article investigates the unit and error scale expression effects on the accuracy of the Jouyban–Acree model, in the current study, seventy-nine solubility data sets were collected randomly from the published articles and solute and solvent concentrations in the investigated systems were expressed in various units. Mass fraction, mole fraction, and volume fraction were the employed concentration units for the solvent compositions, and mole fraction, molar, and gram/liter were the investigated concentration units for the solutes. The solubility data, with various solute/solvent concentration units, were correlated using the Jouyban–Acree model, and the accuracy of each model for correlating the data was investigated by calculating different error scales and discussed.
Date: February 24, 2022
Creator: Rahimpour, Elaheh; Alvani-Alamdari, Sima; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type: Article
System: The UNT Digital Library
An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library (open access)

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.
Date: November 17, 2016
Creator: Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten et al.
Object Type: Article
System: The UNT Digital Library
Enthalpy of Solvation Correlations for Organic Solutes and Gases Dissolved in 1-Propanol and Tetrahydrofuran (open access)

Enthalpy of Solvation Correlations for Organic Solutes and Gases Dissolved in 1-Propanol and Tetrahydrofuran

This article discusses the enthalpy of solvation correlations for organic solutes and gases dissolved in 1-propanol and tetrahydrofuran.
Date: May 20, 2011
Creator: Stephens, Timothy W.; Chou, Vicky; Quay, Amanda N.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Enthalpy of Solvation Correlations for Organic Solutes and Gases Dissolved in 2-Propanol, 2-Butanol, 2-Methyl-1-Propanol and Ethanol (open access)

Enthalpy of Solvation Correlations for Organic Solutes and Gases Dissolved in 2-Propanol, 2-Butanol, 2-Methyl-1-Propanol and Ethanol

This article discusses the enthalpy of solvation correlations for organic solutes and gases dissolved in 2-propanol, 2-butanol, 2-methyl-1-propanol and ethanol.
Date: August 20, 2011
Creator: Stephens, Timothy W.; De la Rosa, Nohelli E.; Saifullah, Mariam; Ye, Shulin; Chou, Vicky; Quay, Amanda N. et al.
Object Type: Article
System: The UNT Digital Library
Excited State Charge Separation in an Azobenzene-Bridged Perylenediimide Dimer – Effect of Photochemical Trans-Cis Isomerization (open access)

Excited State Charge Separation in an Azobenzene-Bridged Perylenediimide Dimer – Effect of Photochemical Trans-Cis Isomerization

Article demonstrating photoinduced charge transfer and separation events in a newly synthesized azobenzene-bridged perylenediimide-dimer (PDI-dimer). Results offer key insights on the role of the azobenzene bridge and the dimer geometry in governing the excited state charge transfer and separation in symmetrically linked PDI dimer.
Date: September 20, 2021
Creator: Zink-Lorre, Nathalie; Seetharaman, Sairaman; Gutiérrez-Moreno, David; Fernández-Lázaro, Fernando; Karr, Paul A. & D'Souza, Francis
Object Type: Article
System: The UNT Digital Library
Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene) (open access)

Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene)

This article reports the preparation and characterisation of the simple dppn complex,[Fe2(CO)4(κ2-dppn)(µ-edt)], together with an investigation of its proton-reduction ability.
Date: November 20, 2018
Creator: Ghosh, Shishir; Rana, Shahed; Hollingsworth, Nathan; Richmond, Michael G.; Kabir, Shariff E. & Hogarth, Graeme
Object Type: Article
System: The UNT Digital Library
Kinetic studies of the reactions of hydroxyl radicals with the methyl-substituted silanes SiHn (CH₃)₄-n (n=0 to 4) at room temperature (open access)

Kinetic studies of the reactions of hydroxyl radicals with the methyl-substituted silanes SiHn (CH₃)₄-n (n=0 to 4) at room temperature

Article on kinetic studies of the reactions of hydroxyl radicals with the methyl-substituted silanes SiHn (CH3)4-n (n=0 to 4) at room temperature.
Date: May 20, 2003
Creator: Goumri, Abdellatif; Yuan, Jessie; Hommel, Elizabeth L. & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Mathematical correlations for describing enthalpies of solvation of organic vapors and gaseous solutes into ionic liquid solvents (open access)

Mathematical correlations for describing enthalpies of solvation of organic vapors and gaseous solutes into ionic liquid solvents

Article discussing the mathematical correlations for describing enthalpies of solvation of organic vapors and gaseous solutes into ionic liquid solvents.
Date: September 20, 2010
Creator: Grubbs, Laura M.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Nanoextraction Coupled to Liquid Chromatography Mass Spectrometry Delivers Improved Spatially Resolved Analysis (open access)

Nanoextraction Coupled to Liquid Chromatography Mass Spectrometry Delivers Improved Spatially Resolved Analysis

Article describes a study which demonstrates that it is possible to significantly improve the repeatability of the direct analyte-probed nanoextraction (DAPNe) technique by incorporating a liquid chromatography separation step.
Date: November 20, 2019
Creator: Lewis, Holly-May; Webb, Roger P.; Verbeck, Guido F.; Bunch, Josephine; de Jesus, Janella; Costa, Catia et al.
Object Type: Article
System: The UNT Digital Library
Nitroxyl Radical plus Hydroxylamine Pseudo Self-Exchange Reactions: Tunneling in Hydrogen Atom Transfer (open access)

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.
Date: July 20, 2009
Creator: Wu, Adam; Mader, Elizabeth A.; Datta, Ayan; Hrovat, David A.; Borden, Weston T. & Mayer, James M.
Object Type: Article
System: The UNT Digital Library
Population-based analysis of POT1 variants in a cutaneous melanoma case–control cohort (open access)

Population-based analysis of POT1 variants in a cutaneous melanoma case–control cohort

Article describes how pathogenic germline variants in the protection of telomeres 1 gene (POT1) have been associated with predisposition to a range of tumor types, including melanoma, glioma, leukemia and cardiac angiosarcoma. The authors sequenced all coding exons of the POT1 gene in 2928 European-descent melanoma cases and 3298 controls, identifying 43 protein-changing genetic variants.
Date: December 20, 2022
Creator: Simonin-Wilmer, Irving; Ossio, Raul; Leddin, Emmett M.; Harland, Mark; Pooley, Karen A.; Martil de la Garza, Mauricio Gerardo et al.
Object Type: Article
System: The UNT Digital Library
Protein Determination with Molecularly Imprinted Polymer Recognition Combined with Birefringence Liquid Crystal Detection (open access)

Protein Determination with Molecularly Imprinted Polymer Recognition Combined with Birefringence Liquid Crystal Detection

Article integrating a molecularly imprinted polymer (MIP) film recognition unit with a liquid crystal (LC) in an optical cell transducer to incur the selectivity of liquid crystal-based sensors.
Date: August 20, 2020
Creator: Cieplak, Maciej; Węgłowski, Rafał; Iskierko, Z.; Węgłowska, Dorota; Sharma, Piyush S.; Noworyta, Krzysztof R. et al.
Object Type: Article
System: The UNT Digital Library
Proton reduction by phosphinidene-capped triiron clusters (open access)

Proton reduction by phosphinidene-capped triiron clusters

This article prepares and examines Bis(phosphinidene)-capped triiron carbonyl clusters, including electron rich derivatives formed by substitution with chelating diphosphines as proton reduction catalysts.
Date: April 20, 2021
Creator: Rahaman, Ahibur; Lisensky, George C.; Haukka, Matti; Tocher, Derek A.; Richmond, Michael G.; Colbran, Stephen B. et al.
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
Regulating C2H2/CO2 adsorption selectivity by electronic-state manipulation of iron in metal-organic frameworks (open access)

Regulating C2H2/CO2 adsorption selectivity by electronic-state manipulation of iron in metal-organic frameworks

Article reports a metal electronic-state manipulation strategy to construct a pair of isostructural and interconvertible Fe-MOFs featuring open Fe centers with different electron densities for efficient C₂H₂/CO₂ separation. The authors show that the presence of Fe[II] centers with a medium-spin-state trail plays a crucial role in the enhanced C₂H₂ selective adsorption.
Date: July 20, 2022
Creator: Chen, Cheng-Xia; Pham, Tony; Tan, Kui; Krishna, Rajamani; Lan, Pui Ching; Wang, Longfei et al.
Object Type: Article
System: The UNT Digital Library
[Review] Deciphering the Chemical Code: Bonding Across the Periodic Table (open access)

[Review] Deciphering the Chemical Code: Bonding Across the Periodic Table

This article reviews the book "Deciphering the Chemical Code: Bonding Across the Periodic Table," by Nicolaos D. Epiotis.
Date: August 20, 1997
Creator: Cundari, Thomas R., 1964-
Object Type: Review
System: The UNT Digital Library
Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity, and Catalytic Hydrogenation of Olefins, Aldehydes, and Ketones (open access)

Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity, and Catalytic Hydrogenation of Olefins, Aldehydes, and Ketones

This article discusses six-, five-, and four-coordinate ruthenium(II) hydride complexes.
Date: February 20, 2009
Creator: Lee, John P.; Ke, Zhuofeng; Ramírez, Magaly A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. et al.
Object Type: Article
System: The UNT Digital Library
Solubility and Apparent Specific Volume of Sucrose in Some Aqueous Polyethylene Glycol Mixtures at 298.2 K (open access)

Solubility and Apparent Specific Volume of Sucrose in Some Aqueous Polyethylene Glycol Mixtures at 298.2 K

This article determines and correlates the equilibrium solubility of sucrose in {PEG 200 (or 400) + water} mixtures at 298.2 K.
Date: June 20, 2018
Creator: Tinjacá, Darío; Muñoz, María M.; Rahimpour, Elaheh; Jouyban, Abolghasem; Martínez, Fleming & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Solubility of Anthracene in Ternary Cyclohexane + Propanol + 2-Methyl-1-propanol and Cyclohexane + Butanol + 2-Methyl-1-propanol Mixtures (open access)

Solubility of Anthracene in Ternary Cyclohexane + Propanol + 2-Methyl-1-propanol and Cyclohexane + Butanol + 2-Methyl-1-propanol Mixtures

Article on the solubility of anthracene in ternary cyclohexane + propanol + 2-methyl-1-propanol and cyclohexane + butane + 2-methyl-1-propanol mixtures.
Date: November 20, 2008
Creator: Proctor, Amy; Blake-Taylor, Brooke H. & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library