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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Biosynthesis of 6-Hydroxymellein Requires a Collaborating Polyketide Synthase-like Enzyme
This article investigates a new architecture for iterative Type I polyketide synthases (PKS) from fungi.
Date:
May 10, 2021
Creator:
Kahlert, Lukas; Villanueva, Miranda; Cox, Russell J. & Skellam, Elizabeth
Object Type:
Article
System:
The UNT Digital Library
Calculation of Abraham Model L-Descriptor and Standard Molar Enthalpies of Vaporization for Linear C7-C14 Alkynes From Gas Chromatographic Retention Index Data
Article determines Abraham model L solute descriptors for an additional 33 linear C7-C14 alkynes based on published gas chromatographic retention indices for solutes eluted from capillary columns coated with squalane and apiezon L stationary phases.
Date:
2021
Creator:
Shanmugam, Neel; Eddula, Shrika; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and Their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K
Article presenting the calculation of the vapour pressure of organic molecules at 298.15 K using a commonly applicable computer algorithm based on the group-additivity method. The standard entropy of vaporization ΔS°vap has been determined and compared with experimental data of 1129 molecules, exhibiting excellent conformance with a correlation coefficient R2 of 0.9598, a standard error σ of 8.14 J/mol/K and a medium absolute deviation of 4.68%.
Date:
February 17, 2021
Creator:
Naef, Rudolf & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
CAS: Highly Interacting Panchromatic Push-Pull Systems: Symmetry Breaking and Quantum Coherence in Electron Transfer
Data management plan for the grant, "CAS: Highly Interacting Panchromatic Push-Pull Systems: Symmetry Breaking and Quantum Coherence in Electron Transfer."
Date:
2024-04-01/2027-03-31
Creator:
Wang, Hong
Object Type:
Text
System:
The UNT Digital Library
Charge stabilization via electron exchange: excited charge separation in symmetric, central triphenylamine derived, dimethylaminophenyl–tetracyanobutadiene donor–acceptor conjugates
This article hypothesizes and demonstrates a new mechanism to stabilize the charge separated states via the process of electron exchange among the different acceptor entities in multimodular donor–acceptor conjugates. This work constitutes the first example of stabilizing charge-separated states via the process of electron exchange.
Date:
November 13, 2020
Creator:
Yadav, Indresh S.; Alsaleh, Ajyal Z.; Misra, Rajneesh & D'Souza, Francis
Object Type:
Article
System:
The UNT Digital Library
Chemical and Genetic Studies on the Formation of Pyrrolones During the Biosynthesis of Cytochalasans
This article investigates the role of the highly conserved α,β-hydrolase enzymes PyiE and ORFZ during the biosynthesis of pyrichalasin H and the ACE1 metabolite, respectively, using gene knockout and complementation techniques. Taken together the results suggest that the α,β-hydrolase enzymes are essential for first ring cyclisation, but the precise nature of the intermediates remains to be determined.
Date:
November 4, 2020
Creator:
Zhang, Haili; Hantke, Verena; Bruhnke, Pia; Skellam, Elizabeth & Cox, Russell J.
Object Type:
Article
System:
The UNT Digital Library