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UNT Scholarly Works
1,045
UNT Theses and Dissertations
36
UNT Undergraduate Student Works
18
UNT Data Repository
16
UNT Funded Research Projects
10
UNT Graduate Student Works
10
The Eagle Feather
2
Transdisciplinary Ancestral Genomics Conference Series
1
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1
UNT Open Access Symposium
1
Serial/Series Title
Rediscovery of the Elements
49
University Scholars Day
14
Solubility Data Series
3
International Data Series. Series A: Thermodyanamic Properties of Non-reacting Binary Systems of Organic Substances
2
2020 Transdisciplinary Ancestral Genomic Research Investigations (TAGRI) I Conference Recordings
1
Atomic Energy Commission Reports
1
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Rediscovery of the Elements: Sir Humphry Davy and the Alkalis
Article provides information on the history of alkalis, particularly discoveries associated with potassium and sodium. The article also gives information on Humphry Davy, the first person to prepare alkalis in elemental form.
Date:
Summer 2015
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
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
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
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
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
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
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 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
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
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
Guanidinium-based covalent organic framework membrane for single-acid recovery
Article discusses how, although acids are extensively used in contemporary industries, time-consuming and environmentally unfriendly processes hinder single-acid recovery from wastes containing various iconic species. The authors rationally designed a membrane with uniform angstrom-sized pore channels and built-in charge-assisted hydrogen bond donors that preferentially conducted HCl while exhibiting negligible conductance for other compounds.
Date:
June 21, 2023
Creator:
Meng, Qing-Wei; Wu, Shaochun; Liu, Mingjie; Guo, Qing; Xian, Weipeng; Zuo, Xiuhui et al.
Object Type:
Article
System:
The UNT Digital Library
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date:
October 31, 2018
Creator:
Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés
Object Type:
Article
System:
The UNT Digital Library
Preferential Solvation Study of Rosuvastatin in the {PEG400 (1) + Water (2)} Cosolvent Mixture and GastroPlus Software-Based In Vivo Predictions
Article claims that rosuvastatin (RST) is a poorly water-soluble drug responsible for limited in vivo dissolution and subsequently low oral systemic absorption (poor bioavailability). The results of inverse Kirkwood–Buff integrals showed the PS of RST by PEG400 as observed in all studied ratios of the binary mixture.
Date:
March 28, 2023
Creator:
Hussain, Afzal; Afzal, Obaid; Yasmin, Sabina; Haider, Nazima; Alfawaz Altamimi, Abdulmalik Saleh; Martínez, Fleming et al.
Object Type:
Article
System:
The UNT Digital Library
Incorporation of Chiral Frustrated Lewis Pair into Metal–Organic Framework with Tailored Microenvironment for Heterogeneous Enantio- and Chemoselective Hydrogenation
Article states that the development of efficient heterogeneous catalysts with multiselectivity (e.g., enantio- and chemoselectivity) has long been sought after but with limited progress being made so far. To achieve enantio- and chemoselectivity in a heterogeneous system, as inspired by enzymes, the authors illustrate herein an approach of creating an enzyme-mimic region (EMR) within the nanospace of a metal–organic framework (MOF) as exemplified in the context of incorporating a chiral frustrated Lewis pair (CFLP) into a MOF with a tailored pore environment.
Date:
July 27, 2023
Creator:
Zhang, Yin; Jiang, Yao; Nafady, Ayman; Tang, Zhiyong; Al-Enzini, Abdullah M.; Tan, Kui et al.
Object Type:
Article
System:
The UNT Digital Library
Molecular Simulation Strategies for Understanding the Degradation Mechanisms of Acrylic Polymers
Article describes how acrylic polymers, commonly used in paints, can degrade over time by several different chemical and physical mechanisms, depending on structure and exposure conditions. In this work, the authors studied the effects of different degradation mechanisms and agents on properties of acrylic polymers found in artists’ acrylic paints for the first time using atomistic molecular dynamics simulations.
Date:
April 19, 2023
Creator:
Iscen, Aysenur; Forero-Martinez, Nancy C.; Valsson, Omar & Kremer, Kurt
Object Type:
Article
System:
The UNT Digital Library
Large-Scale Synthesis of Covalent Organic Frameworks: Challenges and Opportunities
Article describes how connecting organic building blocks by covalent bonds to design porous crystalline networks has led to covalent organic frameworks (COFs), consequently transferring the flexibility of dynamic linkages from discrete architectures to extended structures. Authors state that this review article highlights the fundamental of COFs, including designing principles, coupling reactions, topologies, structural diversity, synthetic strategies, characterization, growth mechanism, and activation aspects of COFs.
Date:
July 27, 2023
Creator:
Vardhan, Harsh; Rummer, Grace; Deng, Angela & Ma, Shengqian
Object Type:
Article
System:
The UNT Digital Library
A Remarkable Difference in Pharmacokinetics of Fluorinated Versus Iodinated Photosensitizers Derived from Chlorophyll-a and a Direct Correlation between the Tumor Uptake and Anti-Cancer Activity
Article says that to investigate and compare the pharmacokinetic profile and anti-cancer activity of fluorinated and iodinated photosensitizers (PSs), the 3-(1′-(o-fluorobenzyloxy)ethyl pyropheophorbide and the corresponding meta-(m-) and para (p-) fluorinated analogs (methyl esters and carboxylic acids) were synthesized. According to the authors, the nature of the delivery vehicle and tumor types showed a significant difference in uptake and long-term cure by photodynamic therapy (PDT), especially in the iodinated PS.
Date:
April 27, 2023
Creator:
Pandurang, Taur Prakash; Cacaccio, Joseph; Durrani, Farukh A.; Dukh, Mykhaylo; Alsaleh, Ajyal Z.; Sajjad, Munawwar et al.
Object Type:
Article
System:
The UNT Digital Library
Bioinspired Synthesis of Silver Nanoparticles for the Remediation of Toxic Pollutants and Enhanced Antibacterial Activity
Article asserts that this research presents a novel and environmentally friendly approach for the synthesis of multifunctional nanobiocomposites for the efficient removal of toxic heavy metal and dye, as well as the disinfection of wastewater microorganisms. The synthesized bioinspired nanocomposite KAC-CS-AgNPs could be an innovative solution for effective and sustainable wastewater treatment and has great potential for commercial applications.
Date:
June 29, 2023
Creator:
Mandal, Sujata; Hwang, Sangchul; Marpu, Sreekar B.; Omary, Mohammad A.; Prybutok, Victor R. & Shi, Sheldon
Object Type:
Article
System:
The UNT Digital Library
Activity Coefficients at Infinite Dilution for Organic Solutes Dissolved in Three 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Bearing Short Linear Alkyl Side Chains of Three to Five Carbons
Article discussing activity coefficients at infinite dilution for organic solutes dissolved in three 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids bearing short linear alkyl side chains of three to five carbons.
Date:
July 30, 2013
Creator:
Mutelet, Fabrice; Hassan, El-Sayed R. E.; Stephens, Timothy W.; Acree, William E. (William Eugene) & Baker, Gary A.
Object Type:
Article
System:
The UNT Digital Library
Descriptors for Artemisinin and its Derivatives; Estimation of Physicochemical and Biochemical Data
Article on descriptors for artemisinin and its derivatives and an estimation of physiochemical and biochemical data.
Date:
January 2013
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Acetaldehyde oxidation at elevated pressure
A detailed chemical kinetic model for oxidation of CH3CHO at intermediate to high temperature and elevated pressure has been developed and evaluated by comparing predictions to novel high-pressure flow reactor experiments as well as shock tube ignition delay measurements and jet-stirred reactor data from literature. The flow reactor experiments were conducted with a slightly lean CH3CHO/O2 mixture highly diluted in N2 at 600–900 K and pressures of 25 and 100 bar. This is the accepted manuscript version of the published article.
Date:
April 10, 2021
Creator:
Hashemi, Hamid; Christensen, Jakob M.; Marshall, Paul & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Experimental and kinetic modeling study of oxidation of acetonitrile
Article asserts that oxidation of acetonitrile has been studied in a flow reactor in the absence and presence of nitric oxide. A detailed chemical kinetic model for oxidation of acetonitrile was developed, based on a critical evaluation of data from literature. This is the accepted manuscript version of the published article.
Date:
April 10, 2021
Creator:
Alzueta, María U.; Guerrero, Marta; Millera, Angela; Marshall, Paul & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Selective Noncatalytic Reduction of NOx Using Ammonium Sulfate
Article discusses how ammonium sulfate (AS) is of interest as an additive in stationary combustion plants for the simultaneous control of NOx (through selective noncatalytic reduction, SNCR) and deposition and corrosion (through sulfation of alkali chlorides). The results indicated that sulfur from ammonium sulfate is mainly released as SO3, even though SO2 is detected in increasing concentrations at temperatures above 1000 °C. This is the accepted manuscript version of the published article.
Date:
July 15, 2021
Creator:
Krum, Kristian R. K.; Jensen, Martin; Li, Songgeng; Norman, Thomas; Marshall, Paul; Wu, Hao et al.
Object Type:
Article
System:
The UNT Digital Library
Kinetic fall-off behavior for the Cl + Furan-2,5-dione (C4H2O3, maleic anhydride) reaction
Article discusses how rate coefficients, k, for the gas-phase Cl + Furan-2,5-dione (C4H2O3, maleic anhydride) reaction were measured over the 15–500 torr (He and N2 bath gas) pressure range at temperatures between 283 and 323 K. An atmospheric degradation mechanism for C4H2O3 is proposed based on the observed product yields and theoretical calculations of ring-opening pathways and activation barrier energies at the CBS-QB3 level of theory. This is the accepted manuscript version of the published article.
Date:
February 15, 2021
Creator:
Chattopadhyay, Aparajeo; Gierczak, Tomasz; Marshall, Paul; Papadimitriou, Vassileios C. & Burkholder, James B. (James Bart), 1954-
Object Type:
Article
System:
The UNT Digital Library
New reactions of diazene and related species for modelling combustion of amine fuels
Article discusses how potential energy surfaces for reactions involving N2H2 isomers of diazene (diimide) have been explored using density functional theory, with energies based on coupled-cluster theory. A focus is on processes that create or consume these species, and isomerization between the E (trans) and Z (cis) forms of HNNH. This is the accepted manuscript version of the published article.
Date:
September 24, 2021
Creator:
Marshall, Paul; Rawling, George R. & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library