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Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K
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.
Object Type:
Article
System:
The UNT Digital Library
Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation
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.
Date:
March 9, 2017
Creator:
Moghadam, Peyman Z.; Ivy, Joshua F.; Arvapally, Ravi K.; dos Santos, Antonio M.; Pearson, John C.; Zhang, Li et al.
Object Type:
Article
System:
The UNT Digital Library
ALKBH7 Variant Related to Prostate Cancer Exhibits Altered Substrate Binding
This article reports a targeted search for single nucleotide polymorphisms (SNPs) and functional impact characterization of human ALKBH family dioxygenases related to prostate cancer.
Date:
September 23, 2016
Creator:
Walker, Alice R.; Silvestrov, Pavel; Müller, Tina A.; Podolsky, Robert H.; Dyson, Gregory; Hausinger, Robert P. et al.
Object Type:
Article
System:
The UNT Digital Library
Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution
This paper presents the application of a commonly used computer algorithm based on the group-additivity method for the calculation of the liquid viscosity coefficient at 293.15 K and the activity coefficient at infinite dilution in water at 298.15 K or organic molecules.
Date:
December 10, 2017
Creator:
Naef, Rudolf & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations
Article describes study where researchers used single-molecule florescence resonance energy transfer (smFRET) experiments, classical molecular dynamics simulations, and nucleotide incorporation assays to investigate the mechanism by which the model Y-family polymerase, Dpo4, bypasses a (+)-cis-Benzo[a]pyrene (B[a]P)-N 2-dG adduct in DNA.
Date:
December 12, 2017
Creator:
Liyanage, Pramodha S.; Walker, Alice R.; Brenlla, Alfonso; Cisneros, Gerardo Andrés; Romano, Louis J. & Rueda, David S.
Object Type:
Article
System:
The UNT Digital Library
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
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)
Object Type:
Article
System:
The UNT Digital Library
Commentary on "Correlation of solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate versus dielectric constants of water + ethanol mixtures"
This article discusses the finding that Apelblat model equation coefficients are found to give calculated mole fractions that exceed unity for the solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate dissolved in binary aqueous-ethanol solvent mixtures.
Date:
May 19, 2017
Creator:
Acree, William E. (William Eugene) & Yang, Chunhui
Object Type:
Article
System:
The UNT Digital Library
Commentary on "Effect of β-alanine and the solvent composition on the solubility of solvate of calcium D-pantothenate containing four molecules of methanol and one molecule of water (D-PC·4MeOH·1H₂O)"
This article points out problems associated with two of the mathematical treatments used by authors Han et al. (2017) for the solubility behavior of calcium D-panthenate solvate as the mole fraction concentration β-alanine approaches zero.
Date:
February 7, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Experimental Measurements and Equilibrium Study of Functional D-Sorbitol in Good and Anti-Solvent Binary Mixtures”
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)
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Extended Hildebrand Approach: An Empirical Model for Solubility Prediction of Etodolac in 1,4-Dioxane and Water Mixtures”
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)
Object Type:
Article
System:
The UNT Digital Library
Commentary on "Solubility and solution thermodynamics of cetilistat in water and (acetone, isopropyl alcohol, acetonitrile) binary solvent mixtures"
This article reanalyzes experimental solubility data reported in the recent paper "Solubility and solution thermodynamics of cetilistat in water and (acetone, isopropyl alcohol, acetonitrile) binary solvent mixtures" in the Journal of Molecular Liquids.
Date:
January 17, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Studies on Molar Volume, Dielectric Properties and Refractive Indices of Cyanex 923 + Benzene/Xylene at 300 K”
This article provides a commentary on Redlich-Kister equation coefficients for binary benzene + cyanex 923 and xylene + cyanex 923.
Date:
June 21, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Commentary on "Thermodynamic equilibrium of hydroxyacetic acid in pure and binary solvent systems"
This article discusses published mathematical representations by Huant et al. (2017) for describing how the measured mole fraction solubility varies with solvent composition in the binary (ethanol + ethyl acetate) and binary (acetone + ethanol) solvent systems.
Date:
February 2, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Uncover the Effect of Solvent and Temperature on Solid-Liquid Equilibrium Behavior of L-Norvaline”
This article provides a commentary on several sets of reported curve-fit parameters for the Modified Apelblat model that do not correctly back-calculate the observed solubility behavior of L-norvaline in the binary aqueous-alcohol solvent mixtures.
Date:
September 18, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Computational investigation of O₂ diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O₂ transport
This article discusses the use of computational simulations to investigate possible migration pathways inside AlkB for O₂ molecules.
Date:
June 3, 2017
Creator:
Torabifard, Hedieh & Cisneros, Gerardo Andrés
Object Type:
Article
System:
The UNT Digital Library
Descriptors for Pentane-2,4-dione and Its Derivatives
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)
Object Type:
Article
System:
The UNT Digital Library
Determination of molar refractions and Abraham descriptors for tris(acetylacetonato)chromium(iii), tris(acetylacetonato)iron(iii) and tris(acetylacetonato)cobalt(iii)
Article describes study in which researchers determined molar refractions of tris(acetylacetonato)chromium(III), tris(acetylacetonato)iron(III) and tris(acetylacetonato)cobalt(III).
Date:
October 23, 2017
Creator:
Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Fucaloro, Anthony F. & Zanella, Andrew W.
Object Type:
Article
System:
The UNT Digital Library
Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?
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
Object Type:
Article
System:
The UNT Digital Library
Direct Graphene Growth on Metal Oxides by Molecular Epitaxy
Patent relating to the controlled, layer-by-layer growth of graphene on a useful, magnetizable/and or insulating substrate using molecular beam epitaxy (MBE).
Date:
June 13, 2013
Creator:
Kelber, Jeffry A.
Object Type:
Patent
System:
The UNT Digital Library
A Dual-Modality System for Both Multi-Color Ultrasound-Switchable Fluorescence and Ultrasound Imaging
This article discusses the development of a dual-modality imaging system by combining recently developed ultrasound-switchable fluorescence (USF) imaging technology with the conventional ultrasound (US) B-mode imaging.
Date:
February 4, 2017
Creator:
Kandukuri, Jayanth; Yu, Shuai; Cheng, Bingbing; Bandi, Venugopal; D'Souza, Francis; Nguyen, Kytai T. et al.
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
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
Experimental and Theoretical Studies of the Reactions of Ground-State Sulfur Atoms With Hydrogen and Deuterium
This article studies the gas-phase kinetics of S(³P) atoms with H₂ and D₂ via the laser flash photolysis--resonance fluorescence technique.
Date:
June 20, 2017
Creator:
Thompson, Kristopher; Gao, Yide; Marshall, Paul; Wang, Han; Zhou, Linsen; Li, Yongle et al.
Object Type:
Article
System:
The UNT Digital Library
Further Calculations on Solubility of 2-Chloro-3-(Trifluoromethyl)Pyridine in Ethanol + 1-Propanol Solvent Mixtures at Various Temperatures
This article reports on the reanalysis of reported calculations on solubility data of 2-chloro-3-(trifluoromethyl)pyridine in binary ethanol + 1-propanol solvent mixtures at various temperatures, and several additional points regarding the correlations.
Date:
May 25, 2017
Creator:
Jouyban, Abolghasem; Martínez, Fleming & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Graphene Magnetic Tunnel Junction Spin Filters and Methods of Making
Patent relating to methods of forming a few molecule thick graphene layer on a ferromagnetic layer, at temperatures and conditions consistent with integration with silicon-based complementary metal oxide semiconductors (Si CMOS).
Date:
May 25, 2012
Creator:
Kelber, Jeffry A. & Zhou, Mi
Object Type:
Patent
System:
The UNT Digital Library