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Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties (open access)

Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties

Article using literature solubilities to obtain properties or descriptors of melatonin.
Date: January 27, 2022
Creator: Liu, Xiangli; Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Self-Assembly-Directed Organization of a Fullerene–Bisporphyrin into Supramolecular Giant Donut Structures for Excited-State Charge Stabilization (open access)

Self-Assembly-Directed Organization of a Fullerene–Bisporphyrin into Supramolecular Giant Donut Structures for Excited-State Charge Stabilization

This article creates a well-defined architecture for functional materials composed of spontaneously self-assembled electron donor and acceptor entities capable of generating long-lived charge-separated states upon photoillumination and reports the synthesis of a new fullerene–bis-Zn-porphyrin e-bisadduct by tether-directed functionalization of C60 via a multistep synthetic protocol.
Date: July 14, 2021
Creator: Caballero, Rubén; Barrejón, Myriam; Cerdá, Jesús; Aragó, Juan; Seetharaman, Sairaman; de la Cruz, Pilar et al.
Object Type: Article
System: The UNT Digital Library
Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors (open access)

Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors

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.
Date: July 24, 2022
Creator: Sinha, Sneha; Yang, Chelsea; Wu, Emily & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data (open access)

Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data

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.
Date: July 5, 2022
Creator: Wu, Emily; Sinha, Sneha; Yang, Chelsea; Zhang, Miles & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Increasing the Equilibrium Solubility of Meloxicam in Aqueous Media by Using Dimethyl Sulfoxide as a Cosolvent: Correlation, Dissolution Thermodynamics and Preferential Solvation (open access)

Increasing the Equilibrium Solubility of Meloxicam in Aqueous Media by Using Dimethyl Sulfoxide as a Cosolvent: Correlation, Dissolution Thermodynamics and Preferential Solvation

This article studies the solubility of meloxicam in dimethyl sulfoxide (DMSO)-aqueous solvent systems at several temperatures from 273.15 to 313.15 K to expand the solubility database about analgesic drugs in mixed solvents.
Date: August 12, 2022
Creator: Tinjacá, Darío; Martínez, Fleming; Almanza, Ovidio A.; Peña, María Á.; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Heterologous Expression of Secondary Metabolite Genes in Trichoderma reesei for Waste Valorization (open access)

Heterologous Expression of Secondary Metabolite Genes in Trichoderma reesei for Waste Valorization

Article develops Trichoderma reesei (Hypocrea jecorina) as a microbial cell factory for the heterologous expression of fungal secondary metabolites.
Date: March 9, 2022
Creator: Shenouda, Mary L.; Ambilika, Maria; Skellam, Elizabeth & Cox, Russell J.
Object Type: Article
System: The UNT Digital Library
Climate Metrics for C1–C4 Hydrofluorocarbons (HFCs) (open access)

Climate Metrics for C1–C4 Hydrofluorocarbons (HFCs)

This article looks at hydrofluorocarbons (HFCs) which are potent greenhouse gases that are potential substitutes for ozone depleting substances. The Kigali amendment lists 17 HFCs that are currently in commercial use to be regulated under the Montreal Protocol. Future commercial applications may explore the use of other HFCs, most of which currently lack an evaluation of their climate metrics. In this work, atmospheric lifetimes, radiative efficiencies (REs), global warming potentials (GWPs), and global temperature change potentials (GTPs) for all saturated HFCs with fewer than 5 carbon atoms are estimated to help guide future usage and policy decisions.
Date: May 11, 2020
Creator: Burkholder, James B. (James Bart), 1954-; Marshall, Paul; Bera, Partha P.; Francisco, Joseph S. & Lee, Timothy J.
Object Type: Article
System: The UNT Digital Library
Nanomagnet-facilitated pharmaco-compatibility for cancer diagnostics: Underlying risks and the emergence of ultrasmall nanomagnets (open access)

Nanomagnet-facilitated pharmaco-compatibility for cancer diagnostics: Underlying risks and the emergence of ultrasmall nanomagnets

Article summarizes various progressive aspects of nanomagnets pertaining to their production with an emphasis on sustainable biomimetic approaches, particularly cancer therapy.
Date: June 27, 2022
Creator: Parimi, Divya S.; Gupta, Yamini; Marpu, Sreekar; Bhatt, Chandra S.; Bollu, Tharun K. & Suresh, Anil K.
Object Type: Article
System: The UNT Digital Library
Theoretical modeling study of the reaction H + CF4 → HF + CF3 (open access)

Theoretical modeling study of the reaction H + CF4 → HF + CF3

This article determines the rate constant of the reaction H + CF₄ → HF + CF₃, characterizing its transition state by quantum-chemical methods.
Date: March 23, 2021
Creator: Cobos, Carlos J.; Knight, Gary; Marshall, Paul & Troe, Jürgen
Object Type: Article
System: The UNT Digital Library
Machine Learning Quantitative Structure–Property Relationships as a Function of Ionic Liquid Cations for the Gas-Ionic Liquid Partition Coefficient of Hydrocarbons (open access)

Machine Learning Quantitative Structure–Property Relationships as a Function of Ionic Liquid Cations for the Gas-Ionic Liquid Partition Coefficient of Hydrocarbons

This article presents a study with the aim to develop quantitative structure–property relationships (QSPRs) that would allow the understanding of molecular interactions in ionic liquids based on the structure of the cationic moiety.
Date: July 7, 2022
Creator: Toots, Karl Marti; Sild, Sulev; Leis, Jaan; Acree, William E. (William Eugene) & Maran, Uko, 1966-
Object Type: Article
System: The UNT Digital Library
Henry’s law constants (IUPAC Recommendations 2021) (open access)

Henry’s law constants (IUPAC Recommendations 2021)

Article presenting a consistent set of recommendations to express the proportionality coefficient, “Henry’s law constant” of Henry's law.
Date: December 13, 2021
Creator: Sander, Rolf; Acree, William E. (William Eugene); De Visscher, Alex; Schwartz, Stephen E. & Wallington, Timothy J.
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
Expanding the Equilibrium Solubility and Dissolution Thermodynamics of Benzoic Acid in Aqueous Alcoholic Mixtures (open access)

Expanding the Equilibrium Solubility and Dissolution Thermodynamics of Benzoic Acid in Aqueous Alcoholic Mixtures

This article determines the equilibrium solubility of benzoic acid in water and ethanol, as well as in nine {ethanol (1) + water (2)} mixtures from T = (293.15 to 323.15) K. The thermodynamic results presented could be useful in optimizing different physical and chemical processes involving benzoic acid in mixed aqueous-ethanol media.
Date: August 1, 2022
Creator: Akay, Sema; Kayan, Berkant; Peña, M. Ángeles; Jouyban, Abolghasem; Martínez, Fleming & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Solubility, Correlation, Dissolution Thermodynamics and Preferential Solvation of Meloxicam in Aqueous Mixtures of 2-Propanol (open access)

Solubility, Correlation, Dissolution Thermodynamics and Preferential Solvation of Meloxicam in Aqueous Mixtures of 2-Propanol

Article studying solid-liquid equilibrium of meloxicam in {2-propanol + water} mixtures at several temperatures as a contribution to preformulation studies of homogeneous liquid pharmaceutical dosage forms based on this drug.
Date: May 18, 2021
Creator: Tinjacá, Darío; Martínez, Fleming; Almanza, Ovidio A.; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Solubility of tadalafil in aqueous mixtures of Transcutol® and PEG 400 revisited: correlation, thermodynamics and preferential solvation (open access)

Solubility of tadalafil in aqueous mixtures of Transcutol® and PEG 400 revisited: correlation, thermodynamics and preferential solvation

Article analyzing mole fraction solubilities of tadalafil (3) in aqueous mixtures of Transcutol® and PEG 400 at temperatures from 298.15 to 333.15 K following Hildebrand solubility parameters.
Date: February 16, 2022
Creator: Shakeel, Faiyaz; Alshehri, Sultan; Ghoneim, Mohammed M.; Martínez, Fleming; Peña, María Á.; Jouyban, Abolghasem et al.
Object Type: Article
System: The UNT Digital Library
Hole-punching for enhancing electrocatalytic activities of 2D graphene electrodes: Less is more (open access)

Hole-punching for enhancing electrocatalytic activities of 2D graphene electrodes: Less is more

Article develops 2D carbon electrocatalysts based on graphene with and without punched holes and/or N-doping and performs a comprehensive combined experimental and theoretical study on the edge and surface electrocatalytic activities of single-layer 2D graphene sheets.
Date: August 17, 2020
Creator: Xia, Zhenhai; Gao, Yunxiang; Zhang, Lipeng; Li, Chang Ming & Dai, Liming
Object Type: Article
System: The UNT Digital Library
Covalency in Fe2O3 and FeO: Consequences for XPS satellite intensity (open access)

Covalency in Fe2O3 and FeO: Consequences for XPS satellite intensity

Article examines the covalent character of the interaction between the metal cation and the oxygen ligands for two Fe oxides with different nominal oxidation states, Fe(II)O, and Fe(III)₂O₃.
Date: November 17, 2020
Creator: Bagus, Paul S.; Nelin, Connie J.; Brundle, C. R.; Crist, B. Vincent; Lahiri, N. & Rosso, Kevin M.
Object Type: Article
System: The UNT Digital Library
Plasma modification of vanadium oxynitride surfaces: Characterization by in situ XPS experiments and DFT calculations (open access)

Plasma modification of vanadium oxynitride surfaces: Characterization by in situ XPS experiments and DFT calculations

Article reports XPS and DFT findings regarding the O₂ plasma, NH₃ plasma, and NH₃+O₂ plasma treatment of sputter deposited vanadium oxynitride films.
Date: October 13, 2020
Creator: Osonkie, A.; Lee, V.; Chukwunenye, P.; Cundari, Thomas R., 1964- & Kelber, Jeffry A.
Object Type: Article
System: The UNT Digital Library
Biosynthesis of 6-Hydroxymellein Requires a Collaborating Polyketide Synthase-like Enzyme (open access)

Biosynthesis of 6-Hydroxymellein Requires a Collaborating Polyketide Synthase-like Enzyme

This article investigates a new architecture for iterative Type I polyketide synthases (PKS) from fungi.
Date: May 10, 2021
Creator: Kahlert, Lukas; Villanueva, Miranda; Cox, Russell J. & Skellam, Elizabeth
Object Type: Article
System: The UNT Digital Library
Assembling Artificial Photosynthetic Models in Water Using β-Cyclodextrin-Conjugated Phthalocyanines as Building Blocks (open access)

Assembling Artificial Photosynthetic Models in Water Using β-Cyclodextrin-Conjugated Phthalocyanines as Building Blocks

Article describes how two water-soluble zinc(II) phthalocyanines substituted with two or four permethylated β-cyclodextrin (β-CD) moieties at the α positions have been utilized as building blocks for the construction of artificial photosynthetic models in water. The hydrophilic and bulky β-CD moieties not only can increase the water solubility of the phthalocyanine core and prevent its stacking in water but can also bind with a tetrasulfonated zinc(II) porphyrin (ZnTPPS) and/or sodium 2-anthraquinonesulfonate (AQ) in water through host–guest interactions.
Date: March 29, 2023
Creator: Chen, Xiao-Fei; Gobeze, Habtom B.; D'Souza, Francis & Ng, Dennis K. P.
Object Type: Article
System: The UNT Digital Library
First-principles property assessment of hybrid formate perovskites (open access)

First-principles property assessment of hybrid formate perovskites

Article discusses how hybrid organic–inorganic formate perovskites, AB(HCOO)3, are a large family of compounds that exhibit a variety of phase transitions and diverse properties, such as (anti)ferroelectricity, ferroelasticity, (anti)ferromagnetism, and multiferroism. While many properties of these materials have already been characterized, the authors seek to focus on the comprehensive property assessment of a large number of formate perovskites.
Date: August 17, 2023
Creator: Popoola, Abduljelili; Ghosh, P. S.; Kingsland, Maggie; Kashikar, Ravi; DeTellem, D.; Xu, Yixuan et al.
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
Early Oxidative Transformations During the Biosynthesis of Terrein and Related Natural Products (open access)

Early Oxidative Transformations During the Biosynthesis of Terrein and Related Natural Products

This article combines heterologous expression and in vitro studies to show that the flavin-dependent monooxygenase (FMO) TerC catalyzes the initial oxidative decarboxylation of 6-HM. The results demonstrate that the biosynthetic pathways of terrein and related(polychlorinated) congeners diverge after oxidative decarboxylation of the lactone precursor that is catalyzed by a conserved FMO and further indicate that early dehydration of the side chain is an essential step.
Date: June 11, 2021
Creator: Kahlert, Lukas; Bernardi, Darlon; Hauser, Maurice; Lóca, Laura P.; Berlinck, Roberto G. S.; Skellam, Elizabeth 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