UNT Scholarly Works - 89 Matching Results

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Incorporation of Chiral Frustrated Lewis Pair into Metal–Organic Framework with Tailored Microenvironment for Heterogeneous Enantio- and Chemoselective Hydrogenation

Description: 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 frustra… more
Date: July 27, 2023
Creator: Zhang, Yin; Jiang, Yao; Nafady, Ayman; Tang, Zhiyong; Al-Enzini, Abdullah M.; Tan, Kui et al.
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Partner: UNT College of Science
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Large-Scale Synthesis of Covalent Organic Frameworks: Challenges and Opportunities

Description: 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 ac… more
Date: July 27, 2023
Creator: Vardhan, Harsh; Rummer, Grace; Deng, Angela & Ma, Shengqian
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Partner: UNT College of Science
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Unsymmetric Pentacene- and Pentacenequinone-Fused Porphyrins: Understanding the Effect of Cross- and Linear-Conjugation

Description: 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
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Partner: UNT College of Science
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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)
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Partner: UNT College of Science
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Regulating C2H2/CO2 adsorption selectivity by electronic-state manipulation of iron in metal-organic frameworks

Description: Article reports a metal electronic-state manipulation strategy to construct a pair of isostructural and interconvertible Fe-MOFs featuring open Fe centers with different electron densities for efficient C₂H₂/CO₂ separation. The authors show that the presence of Fe[II] centers with a medium-spin-state trail plays a crucial role in the enhanced C₂H₂ selective adsorption.
Date: July 20, 2022
Creator: Chen, Cheng-Xia; Pham, Tony; Tan, Kui; Krishna, Rajamani; Lan, Pui Ching; Wang, Longfei et al.
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Partner: UNT College of Science
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Converging Cooperative Functions into the Nanospace of Covalent Organic Frameworks for Efficient Uranium Extraction from Seawater

Description: 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.
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Partner: UNT College of Science
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Machine Learning Quantitative Structure–Property Relationships as a Function of Ionic Liquid Cations for the Gas-Ionic Liquid Partition Coefficient of Hydrocarbons

Description: This article presents a study with the aim to develop quantitative structure–property relationships (QSPRs) that would allow the understanding of molecular interactions in ionic liquids based on the structure of the cationic moiety.
Date: July 7, 2022
Creator: Toots, Karl Marti; Sild, Sulev; Leis, Jaan; Acree, William E. (William Eugene) & Maran, Uko, 1966-
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Partner: UNT College of Science
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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)
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Partner: UNT College of Science
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Rational design of bifunctional conjugated microporous polymers

Description: This article is a review discussing the rational design and synthesis of bifunctional conjugated microporous polymers (CMPs), summarizes their advanced applications, and concludes with the authors' perspectives on the research prospects of these materials.
Date: July 22, 2021
Creator: Song, Yanpei; Lan, Pui Ching; Martin, Kyle & Ma, Shengqian
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Partner: UNT College of Science
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Selective Noncatalytic Reduction of NOx Using Ammonium Sulfate

Description: 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.
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Partner: UNT College of Science
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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.
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Partner: UNT College of Science
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Solubility, Correlation, Dissolution Thermodynamics and Preferential Solvation of Meloxicam in Aqueous Mixtures of 2-Propanol

Description: Article studying solid-liquid equilibrium of meloxicam in {2-propanol + water} mixtures at several temperatures as a contribution to preformulation studies of homogeneous liquid pharmaceutical dosage forms based on this drug.
Date: July 11, 2021
Creator: Tinjacá, Darío; Martínez, Fleming; Almanza, Ovidio A.; Jouyban, Abolghasem & Acree, William E. (William Eugene)
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Partner: UNT College of Science
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Reference materials for phase equilibrium studies. 1. Liquid–liquid equilibria (IUPAC Technical Report)

Description: This article is the first of three projected IUPAC Technical Reports resulting from IUPAC Project 2011-037-2-100 (Reference Materials for Phase Equilibrium Studies). This report proposes seven systems for liquid–liquid equilibrium studies, covering the four most common categories of binary mixtures: aqueous systems of moderate solubility, non-aqueous systems, systems with low solubility, and systems with ionic liquids.
Date: July 8, 2021
Creator: Bazyleva, Ala; Acree, William E. (William Eugene); Chirico, Robert D.; Diky, Vladimir; Hefter, Glenn T.; Jacquemin, Johan et al.
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Partner: UNT College of Science
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Electropolymerizable meso-Tetrakis Biphenyl-Bis(bithiophene) Zinc Porphyrin: Ground and Excited State Properties in Solution and in Films with Axially Coordinated C60

Description: Article presenting research where an electropolymerizable zinc porphyrin carrying eight entities of peripheral bithiophene, 4 was newly designed and synthesized.
Date: July 9, 2020
Creator: Ganesan, Ashwin; Shao, Shuai; Seetharaman, Sairaman; Perera, Wijayantha A. & D'Souza, Francis
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Partner: UNT College of Science
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AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Description: Article introducing the quasiharmonic approximation three-phonon method to calculate the thermodynamic properties of both nonmetallic and metallic compounds. This study demonstrates that QHA3P is an ideal framework for the high-throughput prediction of finite-temperature material properties, combining the accuracy of QHA with the computational efficiency of SC-QHA.
Date: July 8, 2019
Creator: Nath, Pinku; Usanmaz, Demet; Hicks, David; Oses, Corey; Fornari, Marco; Buongiorno Nardelli, Marco et al.
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Partner: UNT College of Science
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New molecular architectures containing low-valent cluster centres with di- and trimetalated 2-vinylpyrazine ligands: synthesis and molecular structures of Ru5(CO)15(μ5-C4H2N2CH[double bond, length as m-dash]CH)(μ-H)2 and Ru8(CO)24(μ7-C4H2N2CH[double bond, length as m-dash]C)(μ-H)3

Description: Article details the reaction of Ru3(CO)12 with 2-vinylpyrazine, the aim of which was to synthesize clusters in which all of the donor atoms of the 2-vinylpyrazine ligand participate in bonding to the cluster core.
Date: July 4, 2019
Creator: Hossain, Md. Monir; Akter, Nahid; Ghosh, Shishir; Nesterov, Vladimir N.; Richmond, Michael G.; Hogarth, Graeme et al.
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Partner: UNT College of Science
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The C₂H₂ + NO₂ Reaction: Implications for High Pressure Oxidation of C₂H₂/NOx Mixtures

Description: Article discussing an experimental and kinetic modeling study of the interaction between C₂H₂ and NOx under flow reactor conditions in the intermediate temperature range (600–900 K), high pressure (50–60 bar), and for stoichiometries ranging from reducing to strongly oxidizing. The results show that presence of NOx serves both to sensitize and inhibit oxidation of C₂H₂.
Date: July 25, 2018
Creator: Marshall, Paul; Leung, Caroline; Lopez, Jorge Gimenez; Rasmussen, Christian T.; Hashemi, Hamid; Glarborg, Peter et al.
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Partner: UNT College of Science
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Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide

Description: Article discussing an investigation of the reaction of H + CS₂ products. The reaction was found to be pressure dependent and in the fall-off region or near the low pressure limit. Transition state theory yields an estimate for the high-pressure limit of addition over 290–300 K of 1.3 × 10−9 exp( −7.2 kJ mol −1 /RT) cm3 molecule −1 s −1. Uncertainties are discussed in the text.
Date: July 7, 2018
Creator: Kerr, Katherine E.; Gao, Yide & Marshall, Paul
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Partner: UNT College of Science
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Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study

Description: This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
Date: July 7, 2017
Creator: Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
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Partner: UNT College of Science
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The role of the 5f valence orbitals of early actinides in chemical bonding 5f valence orbiatls of early actinides in chemical bonding

Description: This article illuminates the role of the 5f valence orbitals of uranium, neptunium and plutonium in chemical bonding using advanced spectroscopies.
Date: July 6, 2017
Creator: Vitova, T.; Pidchenko, I.; Fellhauer, D.; Bagus, Paul S.; Joly, Y.; Pruessmann, T. et al.
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Partner: UNT College of Science

Abraham Model Linear Free Energy Relationships as a Means of Extending Solubility Studies to Include the Estimation of Solute Solubilities in Additional Organic Solvents

Description: This article calculates Abraham model solute descriptors for 5-nitro-8-hydroxyquinoline, 2-methyl-6-nitroaniline, and terephthaldialdehyde using experimental solubility data taken from papers published in The Journal of Chemical Thermodynamics in 2016.
Date: July 21, 2016
Creator: Acree, William E. (William Eugene); Horton, Melissa Y.; Higgins, Elizabeth & Abraham, M. H. (Michael H.)
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Partner: UNT College of Arts and Sciences
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Solubility of Tris(hydroxymethyl)aminomethane in Water + Methanol + 1-Propanol Mixtures at Various Temperatures

Description: Article on the solubility of tris(hydroxymethyl)aminomethane in water + methanol + 1-propanol mixtures at various temperatures.
Date: July 15, 2015
Creator: Jouyban-Gharamaleki, Vahid; Jouyban-Gharamaleki, Karim; Soleymani, Jafar; Acree, William E. (William Eugene); Kenndler, Ernst & Jouyban, Abolghasem
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Partner: UNT College of Arts and Sciences
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Surface core-level binding energy shifts for MgO(100)

Description: This article presents theoretical and experimental results for the surface core-level binding energy, BE, shifts, SCLS, for MgO(100) and the anomalous O(1s) SCLS is interpreted in terms of the surface electronic structure.
Date: July 29, 2014
Creator: Nelin, Connie J.; Uhl, Felix; Staemmler, Volker; Bagus, Paul S.; Fujimori, Yuichi; Sterrer, Martin et al.
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Partner: UNT College of Arts and Sciences
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