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Descriptors for Cyclooctasulfur: Estimation of Water−Solvent Partition Coefficients, Solubilities in Solvents, and Physicochemical Properties (open access)

Descriptors for Cyclooctasulfur: Estimation of Water−Solvent Partition Coefficients, Solubilities in Solvents, and Physicochemical Properties

This article uses literature data on the solubility of cyclooctasulfur in a number of solvents to drive Abraham descriptors for cyclooctasulfur.
Date: May 21, 2018
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
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 (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

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
Object Type: Article
System: The UNT Digital Library
Comments Concerning “Measurement of the Solubility of the Salt of 2-Mercaptobenzothiazole With Cyclohexylamine and Tert-Butylamine in Various Solvents at Low Temperatures: Models and Thermodynamic Parameters” (open access)

Comments Concerning “Measurement of the Solubility of the Salt of 2-Mercaptobenzothiazole With Cyclohexylamine and Tert-Butylamine in Various Solvents at Low Temperatures: Models and Thermodynamic Parameters”

This article identifies several errors in the published paper by Wongkaew and coworkers [Fluid Phase Equilibria 434 (2017) 141-151].
Date: February 15, 2018
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Comments Concerning “Solubility and Dissolution Thermodynamic Properties of 1,6-Bis[3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl) Propionamido]Hexane in Pure Solvents and Binary Solvent Mixtures” (open access)

Comments Concerning “Solubility and Dissolution Thermodynamic Properties of 1,6-Bis[3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl) Propionamido]Hexane in Pure Solvents and Binary Solvent Mixtures”

This article comments on mathematical errors pertaining to published equation coefficients for the modified Apelblat and for the polynomial equation based on the Combined Jouyban-Acree and modified Apelblat models.
Date: February 16, 2018
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Comments on "Solubility and Dissolution Thermodynamic Data of Cefpiramide in Pure Solvents and Binary Solvents" (open access)

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

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)
Object Type: Article
System: The UNT Digital Library
Comments on “Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 Ke363 K” (open access)

Comments on “Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 Ke363 K”

This article comments on activity coefficients based on a thermodynamic relationship that failed to properly take into account the solid phase transition that both caffeine and gallic acid exhibited prior to melting.
Date: February 8, 2018
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme (open access)

Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme

Article presenting a systematic parametrization protocol for the Self-Consistent Continuum Solvation (SCCS) model resulting in optimized parameters for 67 non-aqueous solvents. The parametrization is based on a collection of ≈6000 experimentally measured partition coefficients, which were collected in the Solv@TUM database presented here. The accuracy of the optimized SCCS model is comparable to the well-known universal continuum solvation model (SMx) family of methods, while relying on only a single fit parameter and thereby largely reducing statistical noise.
Date: August 3, 2018
Creator: Acree, William E. (William Eugene); Hille, Christoph; Ringe, Stefan; Deimel, Martin; Kunkel, Christian; Reuter, Karsten et al.
Object Type: Article
System: The UNT Digital Library
The 2019 materials by design roadmap (open access)

The 2019 materials by design roadmap

This roadmap article presents an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed.
Date: October 24, 2018
Creator: Alberi, Kirstin; Buongiorno Nardelli, Marco; Zakutayev, Andriy; Mitas, Lubos; Curtarolo, Stefano; Jain, Anubhav et al.
Object Type: Article
System: The UNT Digital Library
Synthesis of Amorphous InSb Nanowires and a Study of the Effects of Laser Radiation and Thermal Annealing on Nanowire Crystallinity (open access)

Synthesis of Amorphous InSb Nanowires and a Study of the Effects of Laser Radiation and Thermal Annealing on Nanowire Crystallinity

This article presents a strategy to grow amorphous InSb (a-InSb) nanowires (NWs) in a chemical vapor deposition (CVD) system.
Date: August 9, 2018
Creator: Algarni, Zaina; Singh, Abhay & Philipose, Usha
Object Type: Article
System: The UNT Digital Library
A random walk version of Robbins' problem: small horizon (open access)

A random walk version of Robbins' problem: small horizon

This article considers an analogous problem in which the observed random variables are the steps of a symmetric random walk. Assuming continuously distributed step sizes, it describes the optimal stopping rules for the cases n = 2 and n = 3 in two versions of the problem: a "full information" version in which the actual steps of the random walk are disclosed to the decision maker; and a "partial information" version in which only the relative ranks of the positions taken by the random walk are observed. When n = 3, the optimal rule and expected rank depend on the distribution of the step sizes. The authors give sharp bounds for the optimal expected rank in the partial information version, and fairly sharp bounds in the full information version.
Date: November 17, 2018
Creator: Allaart, Pieter C. & Allen, Andrew
Object Type: Article
System: The UNT Digital Library
Foias Numbers (open access)

Foias Numbers

This article identifies the principal features in Foias’ original proof and streamlines them into a general result. The result gives further evidence to the observation that the connection between the sequence with initial seed the Foias constant and the Prime Number Theorem must be fortuitous.
Date: December 30, 2018
Creator: Anghel, Nicolae
Object Type: Article
System: The UNT Digital Library
Parametric nondifferentiable multiobjective fractional programming under (b;Ψ; Φ; ρ)-univexity (open access)

Parametric nondifferentiable multiobjective fractional programming under (b;Ψ; Φ; ρ)-univexity

This article is concerned with optimality conditions and duality results for nondifferentiable multi-objective fractional programming problems.
Date: September 27, 2018
Creator: Antczak, Tadeusz & Verma, Ram U.
Object Type: Article
System: The UNT Digital Library
Diabetes Treatment with Sunshine captions transcript

Diabetes Treatment with Sunshine

Video from the Fall 2018 3 Minute Thesis (3MT®) Final Competition. In this video, Sujata Argawal presents her research methods, findings, and its significance in non-technical language.
Date: November 17, 2018
Creator: Argawal, Sujata
Object Type: Video
System: The UNT Digital Library
Plasmonically-powered hot carrier induced modulation of light emission in a two-dimensional GaAs semiconductor quantum well (open access)

Plasmonically-powered hot carrier induced modulation of light emission in a two-dimensional GaAs semiconductor quantum well

Article describes an experiment in which a hot-electron-enabled route to controlling light with dissipative loss compensation in semiconductor quantum light emitters has been realized for tunable quantum optoelectronic devices via a two-species plasmon system.
Date: December 10, 2018
Creator: Ashalley, Eric; Gryczynski, Karol; Wang, Zhiming; Salamo, Gregory & Neogi, Arup
Object Type: Article
System: The UNT Digital Library
Improving Reliability and Failure Prevention in Automobile Microelectronics captions transcript

Improving Reliability and Failure Prevention in Automobile Microelectronics

Video from the Fall 2018 3 Minute Thesis (3MT®) Final Competition. In this video, Muthappan Asokan presents his research methods, findings, and its significance in non-technical language.
Date: November 17, 2018
Creator: Asokan, Muthappan
Object Type: Video
System: The UNT Digital Library
Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction (open access)

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

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 molecule−1 s−1, where the uncertainties are 2σ, and the pre-exponential term includes estimated systematic error. Rate coefficients for the OD reaction were also determined over a range of temperatures (262−374 K) at 100 Torr (He). The OD rate coefficients were ∼15% greater than the OH values and showed similar temperature dependent behavior with k2(T) = (7.52 ± 0.44) × 10−13exp[−(476 ± 20)/T] and k2(296 K) = (1.53 ± 0.15) × 10−13 cm3 molecule−1 s−1. The rate coefficients for reaction 1 were also measured using a relative rate technique between 296 and 375 K with k1(296 K) measured to be (1.22 ± 0.1) × 10−13 cm3 molecule−1 s−1, in agreement with the PLP−LIF results. In addition, the 296 K rate coefficient for the O3 +( E)CF3CHCHCF3 reaction …
Date: March 22, 2018
Creator: Baasandorj, Munkhbayar; Marshall, Paul; Waterland, Robert L.; Ravishankara, A. R. & Burkholder, James B. (James Bart), 1954-
Object Type: Article
System: The UNT Digital Library
Noncatalytic chalcone isomerase-fold proteins in Humulus lupulus are auxiliary components in prenylated flavonoid biosynthesis (open access)

Noncatalytic chalcone isomerase-fold proteins in Humulus lupulus are auxiliary components in prenylated flavonoid biosynthesis

This article characterizes two noncatalytic chalcone isomerase (CHI)-like proteins using engineered yeast harboring all genes required for demethylxanthohumol (DMX) production.
Date: February 6, 2018
Creator: Ban, Zhaonan; Qin, Hao; Mitchell, Andrew J.; Liu, Baoxiu; Zhang, Fengxia; Weng, Jing-Ke et al.
Object Type: Article
System: The UNT Digital Library
N-Doped graphene/C₆₀ covalent hybrid as a new material for energy harvesting applications (open access)

N-Doped graphene/C₆₀ covalent hybrid as a new material for energy harvesting applications

This article systematically investigates the degree of functionalization and the key structural features of the N-G/C₆₀ hybrid by a number of techniques including thermogravimetric analysis, X-ray photoelectron and Raman spectroscopies and transmission electron and atomic force microscopies.
Date: August 26, 2018
Creator: Barrejón, Myriam; Arellano, Luis M.; Gobeze, Habtom B.; Gómez-Escalonilla, María J.; Fierro, Jose Luis G.; D'Souza, Francis et al.
Object Type: Article
System: The UNT Digital Library
Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS) (open access)

Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS)

This article investigates the site preference for ligand substitution in the benzothiazolate-bridged cluster HOs₃(CO)₁₀(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS) using PPh₃.
Date: September 12, 2018
Creator: Begum, Shahin A.; Chowdhury, Md. Arshad H.; Ghosh, Shishir; Tocher, Derek A.; Richmond, Michael G.; Yang, Li et al.
Object Type: Article
System: The UNT Digital Library
Agronomic Performance and Lignin Content of HCT Down-Regulated Alfalfa (Medicago sativa L.) (open access)

Agronomic Performance and Lignin Content of HCT Down-Regulated Alfalfa (Medicago sativa L.)

This article evaluates HCT down-regulated alfalfa plants for their forage composition and agronomic performance in the greenhouse and under field conditions.
Date: May 5, 2018
Creator: Bhattarai, Kishor; Rajasekar, Shanmugam; Dixon, R. A. & Monteros, Maria J.
Object Type: Article
System: The UNT Digital Library

Developmental phenotypic plasticity helps bridge stochastic weather events associated with climate change

This article posits that the frequently abrupt environmental changes accompanying much longer-term general climate change require consideration of the true nature of environmental change coupled with an expansion of focus to consider developmental phenotypic plasticity.
Date: May 10, 2018
Creator: Burggren, Warren W.
Object Type: Article
System: The UNT Digital Library
The XMM-SERVS survey: new XMM–Newton point-source catalogue for the XMM-LSS field (open access)

The XMM-SERVS survey: new XMM–Newton point-source catalogue for the XMM-LSS field

This article presents an X-ray point-source catalogue from the XMM-Large Scale Structure (XMMLSS) survey region, one of the XMM-Spitzer Extragalactic Representative Volume Survey (XMM-SERVS) fields.
Date: April 25, 2018
Creator: Chen, C. -T. J.; Brandt, William Nielsen; Luo, Bin; Ranalli, P.; Yang, G.; Alexander, David M. et al.
Object Type: Article
System: The UNT Digital Library
Local and Systemic Metabolic Responses during Light-Induced Rapid Systemic Signaling (open access)

Local and Systemic Metabolic Responses during Light-Induced Rapid Systemic Signaling

This article reports that local application of light stress to one rosette leaf of bolting Arabidopsis (Arabidopsis thaliana) plants resulted in a metabolic response that encompassed local, systemic and transport tissues, demonstrating a high degree of physical and metabolic continuity between different tissues throughout the plant.
Date: December 2018
Creator: Choudhury, Feroza K.; Devireddy, Amith R.; Azad, Rajeev K.; Shulaev, Vladimir & Mittler, Ron
Object Type: Article
System: The UNT Digital Library
Beyond the wall: High-throughput quantification of plant soluble and cell-wall bound phenolics by liquid chromatography tandem mass spectrometry (open access)

Beyond the wall: High-throughput quantification of plant soluble and cell-wall bound phenolics by liquid chromatography tandem mass spectrometry

Article describes a study in which a novel high-throughput ultra-high performance liquid chromatography tandem mass spectrometry (UHPLC–MS/MS) method was established to quantify the levels of 19 flavonoids and 15 other phenolic compounds, including acids, aldehydes, and alcohols.
Date: December 26, 2018
Creator: Cocuron, Jean-Christophe; Casas, Maria Isabel; Yang, Fan & Grotewold, Erich
Object Type: Article
System: The UNT Digital Library