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
PMFF: Development of a Physics-Based Molecular Force Field for Protein Simulation and Ligand Docking (open access)

PMFF: Development of a Physics-Based Molecular Force Field for Protein Simulation and Ligand Docking

Article describes the development of a physics-based molecular force field (PMFF) by integrating a set of potential energy functions in which each term in an intermolecular potential energy function is derived based on experimental values, such as the dipole moments, lattice energy, proton transfer energy, and X-ray crystal structures.
Date: January 15, 2020
Creator: Hwang, Sung Bo; Lee, Chang Joon; Lee, Sehan; Ma, Songling; Kang, Young-Mook; Cho, Kwang-Hwi et al.
Object Type: Article
System: The UNT Digital Library
Nanomolecular singlet oxygen photosensitizers based on hemiquinonoid-resorcinarenes, the fuchsonarenes (open access)

Nanomolecular singlet oxygen photosensitizers based on hemiquinonoid-resorcinarenes, the fuchsonarenes

Article reports on singlet oxygen sensitization involving a class of hemiquinonoid-substituted resorcinarenes prepared from the corresponding 3,5-di-t-butyl-4-hydroxyphenyl-substituted resorcinarenes.
Date: February 18, 2020
Creator: Payne, Daniel T.; Webre, W. A.; Gobeze, Habtom B.; Seetharaman, Sairaman; Matsushita, Yoshitaka; Karr, Paul A. et al.
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
Exploring NIR Aza-BODIPY-Based Polarity Sensitive Probes with ON-and-OFF Fluorescence Switching in Pluronic Nanoparticles (open access)

Exploring NIR Aza-BODIPY-Based Polarity Sensitive Probes with ON-and-OFF Fluorescence Switching in Pluronic Nanoparticles

The articles is about a study of the response of six NIR aza-BODIPY-based and structurally similar fluorophores to polarity and viscosity for incorporation inside Pluronic nanoparticles as switchable fluorescent probes (SFPs). Based on their results, all of these fluorophores were moderately to strongly sensitive to the polarity of the microenvironment. They concluded that attaching amine groups to the fluorophore is not necessary for having strong polarity sensitive probes.
Date: March 2, 2020
Creator: Saremi, Bahar; Bandi, Venugopal; Kazemi, Shahrzad; Hong, Yi; D'Souza, Francis & Yuan, Baohong
Object Type: Article
System: The UNT Digital Library
Electron Transfer Mediated by Iron Carbonyl Clusters Enhance Light-Driven Hydrogen Evolution in Water by Quantum Dots (open access)

Electron Transfer Mediated by Iron Carbonyl Clusters Enhance Light-Driven Hydrogen Evolution in Water by Quantum Dots

This article tests an assembly consisting of CdSe quantum dots and [Fe₃Te₂(CO)₉] as a catalytic system for proton reduction in aqueous solution.
Date: March 9, 2020
Creator: Richmond, Michael G.; Li, Chuanshuai; Rahaman, Ahibur; Lin, Weihua; Mourad, Hassan; Meng, Jie et al.
Object Type: Article
System: The UNT Digital Library
The genome of jojoba (Simmondsia chinensis): A taxonomically isolated species that directs wax ester accumulation in its seeds (open access)

The genome of jojoba (Simmondsia chinensis): A taxonomically isolated species that directs wax ester accumulation in its seeds

Article describes the high-quality, 887-Mb genome of jojoba assembled into 26 chromosomes with 23,490 protein-coding genes.
Date: March 11, 2020
Creator: Sturtevant, Drew; Lu, Shaoping; Zhou, Zhi-Wei; Shen, Yin; Wang, Shuo; Song, Jia-Ming et al.
Object Type: Article
System: The UNT Digital Library
Climate Metrics for C1–C4 Hydrofluorocarbons (HFCs) (open access)

Climate Metrics for C1–C4 Hydrofluorocarbons (HFCs)

This article looks at hydrofluorocarbons (HFCs) which are potent greenhouse gases that are potential substitutes for ozone depleting substances. The Kigali amendment lists 17 HFCs that are currently in commercial use to be regulated under the Montreal Protocol. Future commercial applications may explore the use of other HFCs, most of which currently lack an evaluation of their climate metrics. In this work, atmospheric lifetimes, radiative efficiencies (REs), global warming potentials (GWPs), and global temperature change potentials (GTPs) for all saturated HFCs with fewer than 5 carbon atoms are estimated to help guide future usage and policy decisions.
Date: May 11, 2020
Creator: Burkholder, James B. (James Bart), 1954-; Marshall, Paul; Bera, Partha P.; Francisco, Joseph S. & Lee, Timothy J.
Object Type: Article
System: The UNT Digital Library
Electrocatalytic proton-reduction behaviour of telluride-capped triiron clusters: tuning of overpotentials and stabilization of redox states relative to lighter chalcogenide analogues (open access)

Electrocatalytic proton-reduction behaviour of telluride-capped triiron clusters: tuning of overpotentials and stabilization of redox states relative to lighter chalcogenide analogues

Article investigating the utility of the non-biological element tellurium as a replacement for the widely biologically-utilized lighter chalcogenides sulfur and selenium in the realm of proton-reduction catalysis.
Date: May 14, 2020
Creator: Hrovat, David A.; Richmond, Michael G.; Rahaman, Ahibur; Lisensky, George C.; Browder-Long, Jess; Nordlander, Ebbe et al.
Object Type: Article
System: The UNT Digital Library
Sc3N@Ih-C80 based donor–acceptor conjugate: role of thiophene spacer in promoting ultrafast excited state charge separation (open access)

Sc3N@Ih-C80 based donor–acceptor conjugate: role of thiophene spacer in promoting ultrafast excited state charge separation

Article reports light induced charge separation in a newly synthesized triphenylamine–thiophene-Sc₃N@Iₕ-C₈₀ donor–acceptor conjugate and its C₆₀ analog, triphenylamine–thiophene-C₆₀ conjugate, and the significance of the thiophene spacer in promoting electron transfer events.
Date: May 27, 2020
Creator: Gobeze, Habtom B.; D'Souza, Francis; Caballero, Rubén; Servián, Luis David; Fernandez-Delgado, Olivia; Echegoyen, Luis et al.
Object Type: Article
System: The UNT Digital Library
Role of quantum confinement and interlayer coupling in CrI3-graphene magnetic tunnel junctions (open access)

Role of quantum confinement and interlayer coupling in CrI3-graphene magnetic tunnel junctions

Article presents a combination of first principles and quantum ballistic transport calculations to shed important insights from an atomistic viewpoint on the underlying mechanisms governing spin transport in graphene/ CrI₃ junctions.
Date: May 29, 2020
Creator: Buongiorno Nardelli, Marco; Heath, Jonathan J.; Costa, Marcio & Kuroda, Marcelo A.
Object Type: Article
System: The UNT Digital Library
Temperature dependent rate coefficients for the gas-phase OH + Furan-2,5-dione (C4H2O3, maleic anhydride) reaction (open access)

Temperature dependent rate coefficients for the gas-phase OH + Furan-2,5-dione (C4H2O3, maleic anhydride) reaction

Authors of the article assert that rate coefficients, k1(T), for the gas-phase reaction of the OH radical with Furan-2,5-dione (maleic anhydride (MA), C4H2O3), a biomass burning related compound, were measured under pseudo first-order conditions in OH using the pulsed laser photolysis - laser induced fluorescence method over a range of temperature and bath gas pressure. Their results are compared with a previous room temperature relative rate study of the OH + MA reaction and significant discrepancy between the studies is discussed. This is the accepted manuscript version of the published article.
Date: May 30, 2020
Creator: Chattopadhyay, Aparajeo; Papadimitriou, Vassileios C.; Marshall, Paul & Burkholder, James B. (James Bart), 1954-
Object Type: Article
System: The UNT Digital Library
Computational Study of Methane C–H Activation by Main Group and Mixed Main Group–Transition Metal Complexes (open access)

Computational Study of Methane C–H Activation by Main Group and Mixed Main Group–Transition Metal Complexes

This article presents density functional theory (DFT) research where nine different molecules, each with different combinations of A (triel) and E (divalent metal) elements, were reacted to effect methane C–H activation.
Date: May 26, 2020
Creator: Carter, Carly C. & Cundari, Thomas R., 1964-
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
Electropolymerizable meso-Tetrakis Biphenyl-Bis(bithiophene) Zinc Porphyrin: Ground and Excited State Properties in Solution and in Films with Axially Coordinated C60 (open access)

Electropolymerizable meso-Tetrakis Biphenyl-Bis(bithiophene) Zinc Porphyrin: Ground and Excited State Properties in Solution and in Films with Axially Coordinated C60

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
Object Type: Article
System: The UNT Digital Library
Multi-modal surface analysis of porous films under operando conditions (open access)

Multi-modal surface analysis of porous films under operando conditions

Article presents thin film analogs of practical catalysts that allow for the implementation of surface characterization tools, including advanced microscopy and operando spectroscopy methodologies.
Date: August 4, 2020
Creator: Eads, Calley N.; Zhong, Jian-Qiang; Kim, Donghun; Akter, Nusnin; Chen, Zhihengyu; Norton, Angela M. et al.
Object Type: Article
System: The UNT Digital Library
Oxidation of methylamine (open access)

Oxidation of methylamine

Article describes how a detailed chemical kinetic model for oxidation of methylamine has been developed, based on theoretical work and a critical evaluation of data from the literature. The mechanism was validated against experimental results from batch reactors, flow reactors, shock tubes, and premixed flames. This is the accepted manuscript version of the published article.
Date: August 5, 2020
Creator: Glarborg, Peter; Andreasen, Charlotte S.; Hashemi, Hamid; Qian, Rachel & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Review—Two Different Multiple Photosynthetic Reaction Centers Using Either Zinc Porphyrinic Oligopeptide-Fulleropyrrolidine or Free-Base Porphyrinic Polypeptide-Li+@C60 Supramolecular Complexes (open access)

Review—Two Different Multiple Photosynthetic Reaction Centers Using Either Zinc Porphyrinic Oligopeptide-Fulleropyrrolidine or Free-Base Porphyrinic Polypeptide-Li+@C60 Supramolecular Complexes

Article presents an overview of two successful examples of photosynthetic reaction center models combined with light-capturing antenna chromophores. This article is part of the JSS Focus Issue on Porphyrins, Phthalocyanines, and Supramolecular Assemblies in Honor of Karl M. Kadish.
Date: August 10, 2020
Creator: D'Souza, Francis; Solladié, Nathalie; Fukuzumi, Shunichi; Ohkubo, Kei; Rein, Régis; Saito, Kenji et al.
Object Type: Article
System: The UNT Digital Library
Reactions of triosmium and triruthenium clusters with 2-ethynylpyridine: new modes for alkyne C–C bond coupling and C–H bond activation (open access)

Reactions of triosmium and triruthenium clusters with 2-ethynylpyridine: new modes for alkyne C–C bond coupling and C–H bond activation

Article investigates the reaction of the trimetallic clusters [H₂Os₃(CO)₁₀] and [Ru₃(CO)₁₀L₂] (L = CO, MeCN) with 2-ethynylpyridine.
Date: August 19, 2020
Creator: Richmond, Michael G.; Joy, Tuhinur R.; Roknuzzaman; Hossain, Emdad; Ghosh, Shishir; Tocher, Derek A. et al.
Object Type: Article
System: The UNT Digital Library
Protein Determination with Molecularly Imprinted Polymer Recognition Combined with Birefringence Liquid Crystal Detection (open access)

Protein Determination with Molecularly Imprinted Polymer Recognition Combined with Birefringence Liquid Crystal Detection

Article integrating a molecularly imprinted polymer (MIP) film recognition unit with a liquid crystal (LC) in an optical cell transducer to incur the selectivity of liquid crystal-based sensors.
Date: August 20, 2020
Creator: Cieplak, Maciej; Węgłowski, Rafał; Iskierko, Z.; Węgłowska, Dorota; Sharma, Piyush S.; Noworyta, Krzysztof R. et al.
Object Type: Article
System: The UNT Digital Library
A Statistical Analysis of Trans-Resveratrol in Grape Cane From Ten Varieties of Cultivated Wine Grapes (Vitis Spp.) (open access)

A Statistical Analysis of Trans-Resveratrol in Grape Cane From Ten Varieties of Cultivated Wine Grapes (Vitis Spp.)

This article isolated resveratrol by a non-optimized protocol from ten varieties of grape cane grown in central Texas, USA. A statistical grouping of the ten varieties suggests that Norton, Blanca du bois, Cabernet Sauvignon, and Lenoir are the best candidates to use for further resveratrol isolation.
Date: August 22, 2020
Creator: Rathburn, Harold; Bell, Peter; Cook, Scott; Mayberry, Darrell D.; Geye, Emryse & Goodrich, Ryann
Object Type: Article
System: The UNT Digital Library
Metal–Organic Frameworks for Enzyme Immobilization: Beyond Host Matrix Materials (open access)

Metal–Organic Frameworks for Enzyme Immobilization: Beyond Host Matrix Materials

Article reviews current research of role/function diversities of host matrix metal–organic frameworks (MOFs), noting the importance of understanding enzyme structural alternation and enzyme−MOF interaction after immobilization.
Date: August 27, 2020
Creator: Wang, Xiaoliang; Lan, Pui Ching & Ma, Shengqian
Object Type: Article
System: The UNT Digital Library
Metallic nanoparticle production and exposure/deposition system for toxicological research applications using zebrafish (open access)

Metallic nanoparticle production and exposure/deposition system for toxicological research applications using zebrafish

Article presents a method that provides a novel way to synthesize NPs and expose biological organisms for various toxicological analysis.
Date: September 3, 2020
Creator: Nayek, Subhayu; Aguilar, Roberto; Juel, Lauren A. & Verbeck, Guido F.
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