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Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass

This article investigates the thermal conversion of CH₃Cl.
Date: November 8, 2017
Creator: Singla, Mellika; Rasmussen, Morten Lund; Hashemi, Hamid; Wu, Hao; Glarborg, Peter; Pelucchi, Matteo et al.
Object Type: Article
System: The UNT Digital Library
Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K (open access)

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
Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties (open access)

Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties

Article using literature solubilities to obtain properties or descriptors of melatonin.
Date: January 27, 2022
Creator: Liu, Xiangli; Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data (open access)

Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data

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)
Object Type: Article
System: The UNT Digital Library
Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors (open access)

Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors

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)
Object Type: Article
System: The UNT Digital Library
Abraham Solvation Parameter Model: Prediction of Enthalpies of Vaporization and Sublimation of Mono-Methyl Branched Alkanes Using Measured Gas Chromatographic Data (open access)

Abraham Solvation Parameter Model: Prediction of Enthalpies of Vaporization and Sublimation of Mono-Methyl Branched Alkanes Using Measured Gas Chromatographic Data

Article determines Abraham model L solute descriptors for 174 additional mono-methyl branched alkanes based on published linear-programmed gas chromatographic retention indices.
Date: June 18, 2020
Creator: Liu, Grace; Eddula, Shrika; Jiang, Carina; Huang, Jennifer; Tirumala, Priya; Xu, Angelina et al.
Object Type: Article
System: The UNT Digital Library
Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling (open access)

Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling

Article reporting the change in the transient absorption characteristics of monolayer MoS2 and the modified PL emission characteristics in a monolayer MoS2–GaN (0001) heterostructure due to the coupling of carriers with the phonon modes and the energy exchange at the interface. The results demonstrate the relevance of interface coupling between the semiconductors for the development of optical and electronic applications.
Date: September 26, 2019
Creator: Poudel, Yuba; Sławińska, Jagoda; Gopal, Priya; Seetharaman, Sairaman; Hennighausen, Zachariah; Kar, Swastik et al.
Object Type: Article
System: The UNT Digital Library
Accelerated reliability testing of Cu-Al bimetallic contact by a micropattern corrosion testing platform for wire bond device application (open access)

Accelerated reliability testing of Cu-Al bimetallic contact by a micropattern corrosion testing platform for wire bond device application

This article presents a novel method of in-situ investigation of the device corrosion process to capture the real time mechanistic information not obtained in standard reliability testing.
Date: March 26, 2021
Creator: Ashok Kumar, Goutham Isaac; Alptekin, John; Caperton, Joshua; Salunke, Ashish & Chyan, Oliver Ming-Ren
Object Type: Article
System: The UNT Digital Library
Acetaldehyde oxidation at elevated pressure (open access)

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
Advanced modeling of materials with PAOFLOW 2.0: New features and software design (open access)

Advanced modeling of materials with PAOFLOW 2.0: New features and software design

This article describes the recent re-design of the code and the new features and improvements in performance of PAOFLOW, a software tool that constructs tight-binding Hamiltonians from self-consistent electronic wavefunctions by projecting onto a set of atomic orbitals.
Date: September 2, 2021
Creator: Cesaroli, Frank T.; Supka, Andrew; Jayaraj, Anooja; Costa, Marcio; Siloi, Ilaria; Sławińska, Jagoda et al.
Object Type: Article
System: The UNT Digital Library
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids (open access)

AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

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.
Object Type: Article
System: The UNT Digital Library
Aggregation-induced phosphorescence sensitization in two heptanuclear and decanuclear gold–silver sandwich clusters (open access)

Aggregation-induced phosphorescence sensitization in two heptanuclear and decanuclear gold–silver sandwich clusters

This article obtains two few-atom heterometallic gold–silver hepta-/decanuclear clusters, denoted Au₆Ag and Au₉Ag, and determines their structures by X-ray diffraction and mass spectrometry.
Date: October 30, 2020
Creator: Lu, Zhou; Yang, Yu-Jie; Ni, Wen-Xiu; Li, Mian; Zhao, Yifang; Huang, Yong-Liang et al.
Object Type: Article
System: The UNT Digital Library
Analysis of the Fe 2p XPS for hematite 𝛂 Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings (open access)

Analysis of the Fe 2p XPS for hematite 𝛂 Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings

Article analyzes the origins of the complex Fe 2p X-Ray Photoelectron Spectra (XPS) of hematite (α-Fe₂O₃) and is related to the character of the bonding in this compound. This analysis provides a new and novel view of the reasons for XPS binding energies (BEs) and BE shifts, which deepens the current understanding and interpretation of the physical and chemical significance of the XPS. This article is part of the JCP Special Topic on Oxide Chemistry and Catalysis.
Date: January 2, 2020
Creator: Bagus, Paul S.; Nelin, Connie J.; Brundle, C. R.; Lahiri, N.; Ilton, Eugene S. & Rosso, Kevin M.
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
Anion-enhanced excited state charge separation in a spiro-locked N-heterocycle-fused push-pull zinc porphyrin (open access)

Anion-enhanced excited state charge separation in a spiro-locked N-heterocycle-fused push-pull zinc porphyrin

This article presents a new type of push–pull charge transfer complex, viz., a spiro-locked N-heterocycle-fused zinc porphyrin, ZnP-SQ, that is shown to undergo excited state charge separation, which is enhanced by axial F⁻ binding to the Zn center. Spectroelectrochemical studies are used to identify the spectra of charge separated states and charge separation upon photoexcitation of ZnP is established.
Date: February 24, 2021
Creator: Chahal, Mandeep K.; Liyanage, Anudradha; Alsaleh, Ajyal Z.; Karr, P. A.; Hill, Jonathan P. & D'Souza, Francis
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
Apparent Specific Volumes of Sucrose in Different Aqueous Cosolvent Mixtures at 298.2 K (open access)

Apparent Specific Volumes of Sucrose in Different Aqueous Cosolvent Mixtures at 298.2 K

This article explores research to determine the apparent specific volume of sucrose by measuring the density of sucrose in {cosolvent + water} mixtures at 298.2 K. The study finds that a mean apparent specific volume value of 0.632 cm³.g⁻¹ for sucrose in different aqueous-cosolvent mixtures could be adequate for practical purposes in pharmaceutical industries.
Date: December 30, 2018
Creator: Tinjacá, Darío; Muñoz, María M.; Martínez, Fleming; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction (open access)

Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction

Article describes a study where various normalization techniques were investigated in order to improve the quantitative capabilities of direct analyte probed nanoextraction (DAPNe).
Date: September 27, 2018
Creator: de Jesus, Janella; Bunch, Josephine; Verbeck, Guido F.; Webb, Roger P.; Costa, Catia; Goodwin, Richard J. A. et al.
Object Type: Article
System: The UNT Digital Library
Assembling Artificial Photosynthetic Models in Water Using β-Cyclodextrin-Conjugated Phthalocyanines as Building Blocks (open access)

Assembling Artificial Photosynthetic Models in Water Using β-Cyclodextrin-Conjugated Phthalocyanines as Building Blocks

Article describes how two water-soluble zinc(II) phthalocyanines substituted with two or four permethylated β-cyclodextrin (β-CD) moieties at the α positions have been utilized as building blocks for the construction of artificial photosynthetic models in water. The hydrophilic and bulky β-CD moieties not only can increase the water solubility of the phthalocyanine core and prevent its stacking in water but can also bind with a tetrasulfonated zinc(II) porphyrin (ZnTPPS) and/or sodium 2-anthraquinonesulfonate (AQ) in water through host–guest interactions.
Date: March 29, 2023
Creator: Chen, Xiao-Fei; Gobeze, Habtom B.; D'Souza, Francis & Ng, Dennis K. P.
Object Type: Article
System: The UNT Digital Library
Asymmetric hydrogenation of an α-unsaturated carboxylic acid catalyzed by intact chiral transition metal carbonyl clusters – diastereomeric control of enantioselectivity (open access)

Asymmetric hydrogenation of an α-unsaturated carboxylic acid catalyzed by intact chiral transition metal carbonyl clusters – diastereomeric control of enantioselectivity

Article presenting research where twenty clusters of the general formula [(μ-H)₂Ru₃(μ₃-S)(CO)₇(μ-P–P*)] (P–P* = chiral diphosphine of the ferrocene-based Walphos or Josiphos families) have been synthesised and characterised.
Date: February 27, 2020
Creator: Richmond, Michael G.; Abdel-Magied, Ahmed F.; Theibich, Yusuf; Singh, Amrendra K.; Rahaman, Ahibur; Doverbratt, Isa et al.
Object Type: Article
System: The UNT Digital Library
Atomic layer deposition of BN as a novel capping barrier for B2O3 (open access)

Atomic layer deposition of BN as a novel capping barrier for B2O3

Article demonstrating in situ deposition of BN by sequential BCl₃/NH₃ reactions at 600 K on two different oxidized boron substrates: (a) B₂O₃ deposited using BCl₃/H₂O ALD on Si at 300 K (“B₂O₃/Si”) and (b) a boron-silicon oxide formed by sequential BCl₃/O₂ reactions at 650 K on SiO₂ followed by annealing to 1000 K (“B-Si-oxide”). The data presented demonstrates that ultrathin BN films deposited by BCl₃/NH₃ ALD are promising candidates for passivation of boron oxide used in shallow doping applications.
Date: June 5, 2019
Creator: Kelber, Jeffry A.; Pilli, Aparna; Jones, Jessica; Chugh, Natasha; Pasquale, Frank & LaVoie, Adrien
Object Type: Article
System: The UNT Digital Library
Atomic layer deposition of h-BN(0001) multilayers on Ni(111) and chemical vapor deposition of graphene on h-BN(0001)/Ni(111) (open access)

Atomic layer deposition of h-BN(0001) multilayers on Ni(111) and chemical vapor deposition of graphene on h-BN(0001)/Ni(111)

Article studying atomic layer deposition. In situ direct, epitaxial growth of multilayers of hexagonal boron nitride (h-BN) and graphene without physical transfer is of significant interest for the scalable production of graphene/h-BN heterostructures for device applications. Deposition on magnetic substrates is of particular interest for spin tunneling applications. X-ray photoelectron spectroscopy and low energy electron diffraction demonstrate epitaxial atomic-layer deposition (ALD) of multilayer h-BN(0001) on Ni(111) and subsequent deposition of azimuthally-aligned multilayer graphene on h-BN(0001)/Ni(111) by chemical vapor deposition. Boron nitride ALD was accomplished with alternating cycles of BCl₃/NH₃ at a 600 K substrate temperature, and subsequent annealing in ultrahigh vacuum. Subsequent deposition of graphene was achieved by chemical vapor deposition using ethylene (CH₂CH₂) at 1000 K.
Date: September 17, 2019
Creator: Kelber, Jeffry A.; Jones, Jessica; Pilli, Aparna; Lee, Veronica; Beatty, John; Beauclair, Brock et al.
Object Type: Article
System: The UNT Digital Library
Au3-to-Ag3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength (open access)

Au3-to-Ag3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength

Article describes an efficient strategy for designing charge-transfer complexes using coinage metal cyclic trinuclear complexes (CTCs).
Date: September 11, 2020
Creator: Lu, Zhou; Chilukuri, Bhaskar; Yang, Chi; Rawashdeh, Abdel-Monem M.; Arvapally, Ravi K.; Tekarli, Sammer M. et al.
Object Type: Article
System: The UNT Digital Library
Bifunctional activation of methane by bioinspired transition metal complexes. A simple methane protease model (open access)

Bifunctional activation of methane by bioinspired transition metal complexes. A simple methane protease model

Article modeling Metal-based bifunctional methane activators using density functional theory. The research yields insight into possible avenues for bio-inspired methane activators.
Date: February 15, 2021
Creator: Anderson, Mary E.; Marks, Michael B. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library