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open access

Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant

Description: This article reports on the dynamics of E coli DNA polymerase III proofreading in the presence of its processivity factor, the β₂-sliding clamp, at varying base pair termini using single-molecule FRET.
Date: September 3, 2018
Creator: Gahlon, Hailey L.; Walker, Alice R.; Cisneros, Gerardo Andrés; Lamers, Meindert H. & Rueda, David S.
Partner: UNT College of Science
open access

Atomic layer deposition of BN as a novel capping barrier for B2O3

Description: Article demonstrating in situ deposition of BN by sequential BCl₃/NH₃ reactions at 600 K on two different oxidized boron substrates: (a) B₂O₃ deposited using BCl₃/H₂O ALD on Si at 300 K (“B₂O₃/Si”) and (b) a boron-silicon oxide formed by sequential BCl₃/O₂ reactions at 650 K on SiO₂ followed by annealing to 1000 K (“B-Si-oxide”). The data presented demonstrates that ultrathin BN films deposited by BCl₃/NH₃ ALD are promising candidates for passivation of boron oxide used in shallow doping applic… more
Date: June 5, 2019
Creator: Kelber, Jeffry A.; Pilli, Aparna; Jones, Jessica; Chugh, Natasha; Pasquale, Frank & LaVoie, Adrien
Partner: UNT College of Science
open access

Partition of Neutral Molecules and Ions from Water to o-Nitrophenyl Octyl Ether and of Neutral Molecules from the Gas Phase to o-Nitrophenyl Octyl Ether

Description: This article sets out an equation for partition of 87 neutral molecules from water to o-nitrophenyl octyl ether, NPOE, an equation for partition of the 87 neutral molecules and 21 ionic species from water to NPOE, and an equation for partition of 87 neutral molecules from the gas phase to NPOE.
Date: February 16, 2018
Creator: Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Liu, Xiangli
Partner: UNT College of Science
open access

Limiting Diffusion Coefficients for Ions and Nonelectrolytes in Solvents Water, Methanol, Ethanol, Propan-1-ol, Butan-1-ol, Octan-1-ol, Propanone and Acetonitrile at 298 K, Analyzed Using Abraham Descriptors

Description: Article describes study demonstrating that solute hydrogen bond acidity, solute hydrogen bond basicity and solute volume all lower the diffusion constants of ions and nonelectrolytes in the various solvents studied.
Date: May 21, 2019
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Partner: UNT College of Science
open access

Comments on "Solubility and Dissolution Thermodynamic Data of Cefpiramide in Pure Solvents and Binary Solvents"

Description: Abstract: Errors are found in the mathematical correlation based on the combined Jouyban-Acree and Modified Apelblat model for describing the variation in the mole fraction solubility of cefpiramide with temperature and solvent composition for the binary aqueous-ethanol solvent system. The equation coefficents given by Tang and coworkers, when substituted into the model equation, do not yield the authors' calculated mole fraction solubilities of cefpiramide.
Date: January 24, 2018
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Science
open access

Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K

Description: 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.
Date: November 9, 2017
Creator: Sedov, Igor A.; Magsumov, Timur I.; Hart, Erin; Ramirez, Ashley M.; Cheeran, Sarah; Barrera, Maribel et al.
Partner: UNT College of Science
open access

Descriptors for Pentane-2,4-dione and Its Derivatives

Description: This article uses equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives.
Date: August 19, 2017
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Partner: UNT College of Science
open access

Commentary on “Extended Hildebrand Approach: An Empirical Model for Solubility Prediction of Etodolac in 1,4-Dioxane and Water Mixtures”

Description: This article provides a commentary on mathematical errors concerning the incorrect conversion of mass fraction to volume fraction concentrations of 1,4-dioxane, the incorrect conversion of mole fraction solubilities to molar solubilities of Etodolac, and the incorrect calculation of the ideal mole fraction solubility of Etodolac.
Date: November 6, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Science
open access

Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction

Description: Rate coefficients, k, for the gas-phase reaction of the OH radical with (E)CF3CHCHCF3 ((E)-1,1,1,4,4,4-hexafluoro-2-butene, HFO-1336mzz(E)) were measured over a range of temperatures (211−374 K) and bath gas pressures (20−300 Torr; He, N2) using a pulsed laser photolysis−laser-induced fluorescence (PLP−LIF) technique. k1(T) was independent of pressure over this range of conditions with k1(296 K) = (1.31 ± 0.15) × 10−13 cm3 molecule−1 s−1 and k1(T) = (6.94 ± 0.80) × 10−13exp[−(496 ± 10)/T] cm 3 mol… more
Date: March 22, 2018
Creator: Baasandorj, Munkhbayar; Marshall, Paul; Waterland, Robert L.; Ravishankara, A. R. & Burkholder, James B. (James Bart), 1954-
Partner: UNT College of Science
open access

Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

Description: This article examines experimental heats of formation and enthalpies obtained from G4 calculations to find that the resonance stabilization of the two unpaired electrons in triplet O₂, relative to the unpaired electrons in two hydroxyl radicals, amounts to 100 kcal/mol.
Date: June 14, 2017
Creator: Borden, Weston T.; Hoffmann, Roald; Stuyver, Thijs & Chen, Bo
Partner: UNT College of Science
open access

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

Description: 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.
Partner: UNT College of Science
open access

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

Description: 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)
Partner: UNT College of Science
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

Description: 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)
Partner: UNT College of Science
open access

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

Description: 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)
Partner: UNT College of Science
open access

Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals

Description: This article presents the calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules using a common computer algorithm on the basis of a group-additivity method.
Date: June 25, 2017
Creator: Naef, Rudolf & Acree, William E. (William Eugene)
Partner: UNT College of Science
open access

Commentary on “Experimental Measurements and Equilibrium Study of Functional D-Sorbitol in Good and Anti-Solvent Binary Mixtures”

Description: This article provides a commentary on the published equation coefficients for mathematically describing the solubility behavior of D-sorbitol in binary acetonitrile + ethanol solvent mixtures using the modified Apelblat, Combined Nearly Ideal Binary Solvent/Redlich-Kister (CNIBS/R-K) and Jouyban-Acree models.
Date: June 17, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Science
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