States

Abraham Model Correlations for Describing Solute Transfer into 2-Butoxyethanol from Both Water and the Gas Phase at 298 K (open access)

Abraham Model Correlations for Describing Solute Transfer into 2-Butoxyethanol from Both Water and the Gas Phase at 298 K

Article on Abraham model correlations for describing solute transfer into 2-butoxyethanol from both water and the gas phase at 298 K.
Date: June 3, 2015
Creator: Sedov, Igor A.; Stolov, Mikhail; Hart, Erin; Grover, Damini; Zettl, Heidi; Koshevarova, Victoria et al.
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
Activity Coefficients at Infinite Dilution of Organic Compounds in Four New Imidazolium-Based Ionic Liquids (open access)

Activity Coefficients at Infinite Dilution of Organic Compounds in Four New Imidazolium-Based Ionic Liquids

Article on activity coefficients at infinite dilution of organic compounds in four new imidazolium-based ionic liquids.
Date: June 2, 2011
Creator: Moïse, Jean-Charles; Mutelet, Fabrice; Jaubert, Jean-Noël; Grubbs, Laura M.; Acree, William E. (William Eugene) & Baker, Gary A.
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
Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph (open access)

Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph

Article discussing aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph.
Date: June 5, 2008
Creator: Foley, Nicholas A.; Ke, Zhuofeng; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library
Atmospheric chemistry of isopropyl formate and tert-butyl formate (open access)

Atmospheric chemistry of isopropyl formate and tert-butyl formate

Article on the atmospheric chemistry of isopropyl formate and tert-butyl formate.
Date: June 9, 2010
Creator: Pimentel, Andre Silva; Tyndall, Geoffrey S. (Geoffrey Stuart) 1955-; Orlando, John J.; Hurley, Michale D.; Wallington, Timothy J.; Sulbaek Andersen, Mads Peter 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
Bioinspired Synthesis of Silver Nanoparticles for the Remediation of Toxic Pollutants and Enhanced Antibacterial Activity (open access)

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 (open access)

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
Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals (open access)

Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals

This article presents the calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules using a common computer algorithm on the basis of a group-additivity method.
Date: June 25, 2017
Creator: Naef, Rudolf & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC (open access)

Charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC

Article discussing research on charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC.
Date: June 5, 2012
Creator: Sidorov, Anton N.; Gaskill, D. Kurt.; Buongiorno Nardelli, Marco; Tedesco, Joseph L.; Myers-Ward, Rachel L.; Eddy, Charles R. et al.
Object Type: Article
System: The UNT Digital Library
Cobalt-Dinitrogen Complexes with Weakened N-N Bonds (open access)

Cobalt-Dinitrogen Complexes with Weakened N-N Bonds

Article discussing research on cobalt-dinitrogen complexes with weakened N-N bonds.
Date: June 19, 2009
Creator: Ding, Keying; Pierpont, Aaron W.; Brennessel, William W.; Lukat-Rodgers, Gudrun; Rodgers, Kenton R.; Cundari, Thomas R., 1964- et al.
Object Type: Article
System: The UNT Digital Library
Commentary on “Experimental Measurements and Equilibrium Study of Functional D-Sorbitol in Good and Anti-Solvent Binary Mixtures” (open access)

Commentary on “Experimental Measurements and Equilibrium Study of Functional D-Sorbitol in Good and Anti-Solvent Binary Mixtures”

This article provides a commentary on the published equation coefficients for mathematically describing the solubility behavior of D-sorbitol in binary acetonitrile + ethanol solvent mixtures using the modified Apelblat, Combined Nearly Ideal Binary Solvent/Redlich-Kister (CNIBS/R-K) and Jouyban-Acree models.
Date: June 17, 2017
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Commentary on “Studies on Molar Volume, Dielectric Properties and Refractive Indices of Cyanex 923 + Benzene/Xylene at 300 K” (open access)

Commentary on “Studies on Molar Volume, Dielectric Properties and Refractive Indices of Cyanex 923 + Benzene/Xylene at 300 K”

This article provides a commentary on Redlich-Kister equation coefficients for binary benzene + cyanex 923 and xylene + cyanex 923.
Date: June 21, 2017
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Comments on Solid-Liquid Phase Equilibrium and Phase Diagram for the Ternary o-Nitrobenzoic Acid + m-Nitrobenzoic Acid + Ethanol System (open access)

Comments on Solid-Liquid Phase Equilibrium and Phase Diagram for the Ternary o-Nitrobenzoic Acid + m-Nitrobenzoic Acid + Ethanol System

Article commenting on a paper published in 2008 in the Journal of Chemical and Engineering Data discussing solid-liquid phase equilibrium and phase diagram for the ternary o-nitrobenzoic acid + m-nitrobenzoic acid + ethanol system.
Date: June 5, 2009
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Comments Regarding "Study of Molecular Interactions in Binary Mixtures of Formamide with 2-Methoxyethanol and 2-Ethoxyethanol at Varying Temperatures" (open access)

Comments Regarding "Study of Molecular Interactions in Binary Mixtures of Formamide with 2-Methoxyethanol and 2-Ethoxyethanol at Varying Temperatures"

This article provides comments on "Study of Molecular Interactions in Binary Mixtures of Formamide with 2-Methoxyethanol and 2-Ethoxyethanol at Varying Temperatures," published in 'Physics and Chemistry of Liquids,' 2013.
Date: June 3, 2013
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Computational investigation of O₂ diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O₂ transport (open access)

Computational investigation of O₂ diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O₂ transport

This article discusses the use of computational simulations to investigate possible migration pathways inside AlkB for O₂ molecules.
Date: June 3, 2017
Creator: Torabifard, Hedieh & Cisneros, Gerardo Andrés
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
A computational study of the thermochemistry of bromine- and iodine-containing methanes and methyl radicals (open access)

A computational study of the thermochemistry of bromine- and iodine-containing methanes and methyl radicals

Article on a computational study of the thermochemistry of bromine- and iodine-containing methanes and methyl radicals.
Date: June 28, 2005
Creator: Marshall, Paul; Srinivas, G. N. & Schwartz, Martin
Object Type: Article
System: The UNT Digital Library
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study (open access)

Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study

This article discusses cooperative carbon capture capabilities in metal organic frameworks decorated with amino acid side chains.
Date: June 5, 2013
Creator: Drummond, Michael L.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation (open access)

Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation

Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.
Date: June 26, 2012
Creator: Figg, Travis M.; Holland, Patrick L. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Deoxygenations of (silox)₃WNO and R₃PO by (silox)₃M (M = V, Ta) and (silox)₃NbL (silox = ᵗBu₃SiO): Consequences of Electronic Effects (open access)

Deoxygenations of (silox)₃WNO and R₃PO by (silox)₃M (M = V, Ta) and (silox)₃NbL (silox = ᵗBu₃SiO): Consequences of Electronic Effects

Article discussing deoxygenations of (silox)3 WNO and R3PO by (silox)3M (M = V, Ta) and (silox)3NbL (silox = tBu3SiO) and consequences of electronic effects.
Date: June 6, 2001
Creator: Veige, Adam S.; Slaughter, LeGrande M.; Wolczanski, Peter T.; Matsunaga, Nikita; Decker, Stephen A. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Dioxygen: What Makes This Triplet Diradical Kinetically Persistent? (open access)

Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

This article examines experimental heats of formation and enthalpies obtained from G4 calculations to find that the resonance stabilization of the two unpaired electrons in triplet O₂, relative to the unpaired electrons in two hydroxyl radicals, amounts to 100 kcal/mol.
Date: June 14, 2017
Creator: Borden, Weston T.; Hoffmann, Roald; Stuyver, Thijs & Chen, Bo
Object Type: Article
System: The UNT Digital Library
Early Oxidative Transformations During the Biosynthesis of Terrein and Related Natural Products (open access)

Early Oxidative Transformations During the Biosynthesis of Terrein and Related Natural Products

This article combines heterologous expression and in vitro studies to show that the flavin-dependent monooxygenase (FMO) TerC catalyzes the initial oxidative decarboxylation of 6-HM. The results demonstrate that the biosynthetic pathways of terrein and related(polychlorinated) congeners diverge after oxidative decarboxylation of the lactone precursor that is catalyzed by a conserved FMO and further indicate that early dehydration of the side chain is an essential step.
Date: June 11, 2021
Creator: Kahlert, Lukas; Bernardi, Darlon; Hauser, Maurice; Lóca, Laura P.; Berlinck, Roberto G. S.; Skellam, Elizabeth et al.
Object Type: Article
System: The UNT Digital Library