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Preferential Solvation Study of the Synthesized Aldose Reductase Inhibitor (SE415) in the {PEG 400 (1) + Water (2)} Cosolvent Mixture and GastroPlus-Based Prediction (open access)

Preferential Solvation Study of the Synthesized Aldose Reductase Inhibitor (SE415) in the {PEG 400 (1) + Water (2)} Cosolvent Mixture and GastroPlus-Based Prediction

This article presents evidence that the binary cosolvent system can be a promising approach for enhanced oral absorption in controlling diabetes mellitus (DM) and associated complications in humans.
Date: January 2, 2022
Creator: Hussain, Afzal; Altamimi, Mohammad A.; Afzal, Obaid; Altamimi, Abdulmalik S. A.; Ali, Abuzer; Ali, Amena et al.
Object Type: Article
System: The UNT Digital Library
Converging Cooperative Functions into the Nanospace of Covalent Organic Frameworks for Efficient Uranium Extraction from Seawater (open access)

Converging Cooperative Functions into the Nanospace of Covalent Organic Frameworks for Efficient Uranium Extraction from Seawater

Article reports a new strategy for efficient extraction of uranium from seawater via converging the cooperative functions of adsorption–photocatalysis into the nanospace of covalent organic frameworks (COFs). This study establishes multicomponent COFs as promising candidates for efficient uranium extraction from seawater.
Date: July 14, 2022
Creator: Hao, Mengjie; Chen, Zhongshan; Liu, Xiaolu; Liu, Xianhai; Zhang, Juyao; Yang, Hui et al.
Object Type: Article
System: The UNT Digital Library
Biomimics of [FeFe]-hydrogenases incorporating redox-active ligands: synthesis, redox properties and spectroelectrochemistry of diiron-dithiolate complexes with ferrocenyl-diphosphines as Fe4S4 surrogates (open access)

Biomimics of [FeFe]-hydrogenases incorporating redox-active ligands: synthesis, redox properties and spectroelectrochemistry of diiron-dithiolate complexes with ferrocenyl-diphosphines as Fe4S4 surrogates

Article prepares and characterizes a small series of new [FeFe]-ase biomimics which contain a ferrocenyl diphosphine as a surrogate for the Fe₄S₄ moiety in the H-cluster of the enzyme. Mechanistic details of both proton reduction and H₂ oxidation have been studied by DFT allowing speculative reaction schemes to be developed.
Date: June 6, 2022
Creator: Orton, Georgia R. F.; Ghosh, Shishir; Alker, Lucy; Sarker, Jagodish C.; Pugh, David; Richmond, Michael G. et al.
Object Type: Article
System: The UNT Digital Library
Analyzing existing support structures for transfer students in Chemistry between the University of North Texas and Dallas College (open access)

Analyzing existing support structures for transfer students in Chemistry between the University of North Texas and Dallas College

Data management plan for a grant seeking to analyze existing support structures for transfer students in Chemistry between the University of North Texas and Dallas College.
Date: 2022-12-01/2023-11-30
Creator: Atkinson, Molly B.
Object Type: Text
System: The UNT Digital Library
Examining the Viability of the use of Sarocladium zeae as a Biocontrol Agent in the Agricultural Production of Maize (open access)

Examining the Viability of the use of Sarocladium zeae as a Biocontrol Agent in the Agricultural Production of Maize

Data management plan for the grant, "Examining the Viability of the use of Sarocladium zeae as a Biocontrol Agent in the Agricultural Production of Maize." Sarocladium zeae is a fungus that naturally grows within corn and produces pyrrocidines, compounds that inhibit the production of two exogenous threats to maize, aflatoxins and fumonisins. This project aims to identify other natural products that may be produced by S. zeae through genetic modification in native and non-native fungal hosts to ensure there are no toxins present. In doing so, further information will be gathered about the possibility of using S. zeae as a targeted biocontrol agent that protects against exogenous threats while remaining safe for consumption.
Date: 2023-06-01/2026-05-31
Creator: Skellam, Elizabeth & Schoellhorn, Sydney
Object Type: Text
System: The UNT Digital Library
The Molecular Building Block Sampling Approach for Polymorphic Free Energy Calculations (open access)

The Molecular Building Block Sampling Approach for Polymorphic Free Energy Calculations

Data management plan for the grant, "The Molecular Building Block Sampling Approach for Polymorphic Free Energy Calculations."
Date: 2023-07-01/2024-06-30
Creator: Valsson, Omar
Object Type: Text
System: The UNT Digital Library
Participation of alkali and sulfur in ammonia combustion chemistry: Investigation for ammonia/solid fuel co-firing applications (open access)

Participation of alkali and sulfur in ammonia combustion chemistry: Investigation for ammonia/solid fuel co-firing applications

Article asserts that ammonia (NH3) is a promising carbon-free energy carrier. The authors used experimental characterization and modeling to study the participation of alkali and sulfur species in ammonia conversion in a post-flame environment, focusing on the characteristics of NO emissions and NH3 slip.
Date: June 13, 2022
Creator: Weng, Wubin; Li, Zhongshan; Marshall, Paul & Glarborg, Peter
Object Type: Article
System: The UNT Digital Library
An experimental and chemical kinetic modeling study of the role of potassium in the moist oxidation of CO (open access)

An experimental and chemical kinetic modeling study of the role of potassium in the moist oxidation of CO

Article investigates the effect of KCl on moist CO oxidation in a laminar flow quartz reactor. Experiments were conducted in the absence of O2 (gasification), as well as under reducing and fuel-lean conditions, in the temperature range 873–1573 K, and the results were interpreted in terms of a chemical kinetic model.
Date: December 9, 2022
Creator: Chanpirak, Arphaphon; Wu, Hao; Glarborg, Peter & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Metal-organic framework nanocrystal-derived hollow porousmaterials: Synthetic strategies and emerging applications (open access)

Metal-organic framework nanocrystal-derived hollow porousmaterials: Synthetic strategies and emerging applications

Article discusses how the fascinating, functional properties and applications of MOF-derived hollow porous materials primarily lie in their chemical composition, hollow character, and unique porous structure. The authors discuss a comprehensive overview of the synthetic strategies and emerging applications of hollow porous materials derived from MOF-based templates and/or precursors.
Date: September 13, 2022
Creator: Lui, Xiaolu; Verma, Guarav; Chen, Zhongshan; Hu, Baowei; Huang, Qifei; Yang, Hui et al.
Object Type: Article
System: The UNT Digital Library
Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations (open access)

Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations

Article provides a general reweighting framework based on anisotropic diffusion maps for manifold learning that takes into account that the learning data set is sampled from a biased probability distribution. The authors show that their proposed framework can be used in many manifold learning techniques on data from both standard and enhanced sampling simulations.
Date: November 11, 2022
Creator: Rydzewski, Jakub; Chen, Ming; Ghosh, Tushar K. & Valsson, Omar
Object Type: Article
System: The UNT Digital Library
The Crucial Role of Solvation Forces in the Steric Stabilization of Nanoplatelets (open access)

The Crucial Role of Solvation Forces in the Steric Stabilization of Nanoplatelets

Article says that the steric stability of inorganic colloidal particles in an apolar solvent is usually described in terms of the balance between three contributions: the van der Waals attraction, the free energy of mixing, and the ligand compression. The authors demonstrate that for sufficiently large nanoplatelets, solvation forces are proportional to the interacting facet area, and their strength is intrinsically tied to the softness of the ligand shell.
Date: December 9, 2022
Creator: Petersen, Nanning; Girard, Martin; Riedinger, Andreas & Valsson, Omar
Object Type: Article
System: The UNT Digital Library
Three Component Cascade Reaction of Cyclohexanones, Aryl Amines, and Benzoylmethylene Malonates: Cooperative Enamine-Brønsted Acid Approach to Tetrahydroindoles (open access)

Three Component Cascade Reaction of Cyclohexanones, Aryl Amines, and Benzoylmethylene Malonates: Cooperative Enamine-Brønsted Acid Approach to Tetrahydroindoles

Article discusses how a three-component cascade reaction comprising cyclic ketones, arylamines, and benzoylmethylene malonates has been developed to access 4,5,6,7-tetrahydro-1H-indoles. Furthermore, the reaction was achieved through cooperative enamine-Brønsted catalysis in high yields with wide substrate scopes.
Date: November 30, 2022
Creator: Vasquez, Jose Cortes; Alharbi, Waad S.; Davis, Jacqkis; Moore, Alexia; Nesterov, Vladimir N.; Cundari, Thomas R., 1964- et al.
Object Type: Article
System: The UNT Digital Library
Unsymmetric Pentacene- and Pentacenequinone-Fused Porphyrins: Understanding the Effect of Cross- and Linear-Conjugation (open access)

Unsymmetric Pentacene- and Pentacenequinone-Fused Porphyrins: Understanding the Effect of Cross- and Linear-Conjugation

Article says that unsymmetric pentacenequinone-fused (cross-conjugated) and pentacene-fused (linear-conjugated) porphyrins were designed and synthesized. This work provides important and useful information on guiding new material designs.
Date: July 29, 2022
Creator: Moss, Austen; Nevonen, Dustin E.; Hu, Yi; Nesterov, Vladimir N.; Nemykin, Victor N. & Wang, Hong
Object Type: Article
System: The UNT Digital Library
A covalently linked nickel(II) porphyrin–ruthenium(II) tris(bipyridyl) dyad for efficient photocatalytic water oxidation (open access)

A covalently linked nickel(II) porphyrin–ruthenium(II) tris(bipyridyl) dyad for efficient photocatalytic water oxidation

Article describes how photocatalytic water splitting into H2 and O2 has attracted significant scientific interest for solar energy conversion applications during the last two decades. Authors of the article further elaborate that One of the half-reactions of this process, water oxidation, is known to be the key step in natural and artificial photosynthesis to convert and store solar energy.
Date: October 5, 2022
Creator: Nikoloudakis, Emmanouil; Alsaleh, Ajyal Z.; Charalambidis, Georgios; Coutsolelos, Athanassios G. & D'Souza, Francis
Object Type: Article
System: The UNT Digital Library
Stereochemical and Biosynthetic Rationalisation of the Tropolone Sesquiterpenoids (open access)

Stereochemical and Biosynthetic Rationalisation of the Tropolone Sesquiterpenoids

Article summarises the known structures, biological activities, and biosynthetic pathways of the tropolone sesquiterpenoid family of fungal secondary metabolites. Synthesis of this knowledge allows likely structural and stereochemical misassignments to be revised and shows how the compounds can be divided into three main biosynthetic classes based on the stereochemistry of key biosynthetic steps.
Date: August 31, 2022
Creator: Li, Lei & Cox, Russell, J.
Object Type: Article
System: The UNT Digital Library
Corrosion Inhibition Effect of Pyridine-2-Thiol for Brass in An Acidic Environment (open access)

Corrosion Inhibition Effect of Pyridine-2-Thiol for Brass in An Acidic Environment

Article states that the inhibitive performance of pyridine-2-thiol added to a corrosive solution was investigated for brass using potentiodynamic polarization, electrochemical impedance spectroscopy, and X-ray photoelectron spectroscopy. Scanning electron microscopy showed defect free and less scale formation for the inhibited surface but the bare brass surface had larger amounts of scale formation. X-ray photoelectron spectroscopy and UV-vis spectroscopy was used to investigate surface chemical composition and inhibitor structural changes over time.
Date: October 3, 2022
Creator: Karunarathne, Darshan Jayasinghe; Aminifazl, Alireza; Abel, Tori E.; Quepons, Karen L. & Golden, Teresa Diane, 1963-
Object Type: Article
System: The UNT Digital Library
Anomalous thermo-osmotic conversion performance of ionic covalent-organic-framework membranes in response to charge variations (open access)

Anomalous thermo-osmotic conversion performance of ionic covalent-organic-framework membranes in response to charge variations

Authors of the article systematically investigated how the membrane charge populations affect permselectivity by decoupling their effects from the impact of the pore structure using a multivariate strategy for constructing covalent-organic-framework membranes. The complex interplay between pore-pore interactions in response to charge variations for ion transport across the upscaled nanoporous membranes helps explain the obtained results. This study has far-reaching implications for the rational design of ionic membranes to augment energy extraction rather than intuitively focusing on achieving high densities.
Date: June 13, 2022
Creator: Xian, Weipeng; Zuo, Xiuhui; Zhu, Changjia; Guo, Qing; Meng, Qing-Wei; Zhu, Xincheng et al.
Object Type: Article
System: The UNT Digital Library
The chemical coupling between moist CO oxidation and gas-phase potassium sulfation (open access)

The chemical coupling between moist CO oxidation and gas-phase potassium sulfation

Article discusses how the chemical coupling between moist CO oxidation and transformation of gaseous potassium salts (KCl or KOH) in the presence and absence of SO2 was investigated experimentally and through chemical kinetic modeling. Analysis of the calculations indicates that sulfation pathways in the model involving KOSO3 contribute to the overprediction, but both the thermodynamic properties and rate constants in the model involve significant uncertainties and more work is required to resolve the discrepancy.
Date: December 15, 2022
Creator: Chanpirak, Arphaphon; Hashemi, Hamid; Frandsen, Flemming; Wu, Hao; Glarborg, Peter & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Optical in-situ measurements and modeling of post-flame sulfation of NaOH(g) and NaCl(g) (open access)

Optical in-situ measurements and modeling of post-flame sulfation of NaOH(g) and NaCl(g)

Article describes post-flame sulfation of gaseous sodium hydroxide (NaOH) and sodium chloride (NaCl) was investigated with optical in situ measurements at 850 to 1475°C. The combined experimental data, chemical equilibrium calculations and kinetic modeling of the present study support that sulfation of alkali species can occur in the gas phase through homogeneous reactions.
Date: October 13, 2022
Creator: Schmid, Daniel; Weng, Wubin; Li, Shen; Karlström, Oskar; Hupa, Mikko; Li, Zhongshan et al.
Object Type: Article
System: The UNT Digital Library
A theoretical study of M–M′ polar-covalent bonding in heterobimetallic multinuclear organometallic complexes of monovalent group 11 metal centres (open access)

A theoretical study of M–M′ polar-covalent bonding in heterobimetallic multinuclear organometallic complexes of monovalent group 11 metal centres

Article describes how complexes with closed-shell (d10–d10) interactions have been studied for their interesting luminescence properties in organic light-emitting diode (OLED) devices. The present computational study aims at understanding the chemical bonding/interactions in a series of molecules with unusually short metal–metal bond distances between monovalent coinage-metal (d10–d10) centres.
Date: February 8, 2023
Creator: Rabaâ, Hassan; Sundholm, Dage & Omary, Mohammad A.
Object Type: Article
System: The UNT Digital Library
A Europium-Based Optical Sensor for the Detection of Carbon Dioxide and Its Application for a Fermentation Reaction (open access)

A Europium-Based Optical Sensor for the Detection of Carbon Dioxide and Its Application for a Fermentation Reaction

Article discusses a new europium-based complex, K[Eu(hfa)4] with hfa = hexafluoroacetylacetonate is synthesized and its structure confirmed via X-ray crystallography. Based on the data collected, a highly stable, brightly red-emissive Eu(III) complex with the ability to differentiate concentrations of CO2 in solution is hereby developed and characterized with benefits for various CO2 sensing applications.
Date: December 21, 2022
Creator: Benton, Erin N.; Rajitha Perera, Nawagamu A. K.; Nesterov, Vladimir N.; Perera, Wijayantha; Omary, Mohammad A. & Marpu, Sreekar
Object Type: Article
System: The UNT Digital Library
An investigation of steric influence on the reactivity of FeV(O)(OH) tautomers in stereospecific C–H hydroxylation (open access)

An investigation of steric influence on the reactivity of FeV(O)(OH) tautomers in stereospecific C–H hydroxylation

Article describes how two new tetradentate N4 ligands (LN4), LN4 = Me2,Me2PyzTACN (1-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-4,7-dimethyl-1,4,7-triazacyclononane) and Me2,MeImTACN (1-((1-methyl-1H-imidazol-1-yl)methyl)-4,7-dimethyl-1,4,7-triazacyclononane) have been synthesized and their corresponding Fe(II) complexes [FeII(Me2,Me2PyzTACN)(CF3SO3)2], 1Pz, and [FeII(Me2,MeImTACN)(CF3SO3)2], 1Im, have been prepared and characterized. Based on these labelling studies, the steric influence exerted by each of the ligands towards the relative reactivity of the oxo ligands of the corresponding pair of Fe(V)(O)(OH) tautomers can be derived.
Date: January 5, 2023
Creator: Mitra, Mainak; Brinkmeier, Alexander; Li, Yong; Borrell, Margarida; Call, Arnau; Fillol, Julio Lloret et al.
Object Type: Article
System: The UNT Digital Library
Post-imprinting modification: electrochemical and scanning electrochemical microscopy studies of a semi-covalently surface imprinted polymer (open access)

Post-imprinting modification: electrochemical and scanning electrochemical microscopy studies of a semi-covalently surface imprinted polymer

Authors of the article describe a post-imprinting modification of the imprinted molecular cavities for electrochemical sensing of a target protein. These mesoporous cavities were modified with a ferrocene ‘electrochemical’ tracer for electrochemical transduction of the target protein recognition.
Date: January 25, 2023
Creator: Kalecki, Jakub; Cieplak, Maciej; Iskierko, Z.; Piechowska, Joanna; Nogala, Wojciech; D'Souza, Francis et al.
Object Type: Article
System: The UNT Digital Library
Modulating Uranium Extraction Performance of Multivariate Covalent Organic Frameworks through Donor–Acceptor Linkers and Amidoxime Nanotraps (open access)

Modulating Uranium Extraction Performance of Multivariate Covalent Organic Frameworks through Donor–Acceptor Linkers and Amidoxime Nanotraps

Article presents a COF (covalent organic framework)-based adsorption-photocatalysis strategy for selective removal of uranyl from seawater in the absence of sacrificial reagents. This work shows that multivariate COF adsorption-photocatalysts can be rationally engineered to work efficiently and stably without sacrificial electron donors, thus opening the pathway for the economic and efficient extraction of uranium from the earth’s oceans.
Date: January 4, 2023
Creator: Hao, Mengjie; Xie, Yinghui; Liu, Xiaolu; Chen, Zhongshan; Yang, Hui; Waterhouse, Geoffrey I. N. et al.
Object Type: Article
System: The UNT Digital Library