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21 Matching Results
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Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds
Article discussing flavin-catalyzed insertion of oxygen into rhenium-methyl bonds.
Date:
July 24, 2010
Creator:
Pouy, Mark J.; Milczek, Erika M.; Figg, Travis M.; Otten, Brooke M.; Prince, Bruce M.; Gunnoe, T. Brent et al.
System:
The UNT Digital Library
A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds
This article discusses a masked two-coordinate cobalt(I) complex that activates C-F bonds.
Date:
July 19, 2011
Creator:
Dugan, Thomas R.; Sun, Xianru; Rybak-Akimova, Elena V.; Olatunji-Ojo, Olayinka; Cundari, Thomas R., 1964- & Holland, Patrick L.
System:
The UNT Digital Library
Electronic properties of the graphene/6H-SiC(0001̅ ) interface: A first-principles study
This article discusses electronic properties of the graphene/6H-SiC(0001̅) interface.
Date:
July 27, 2011
Creator:
Jayasekera, Thushari; Xu, Shu; Kim, Ki Wook & Buongiorno Nardelli, Marco
System:
The UNT Digital Library
A General Treatment of Solubility 4. Description and Analysis of a PCA Model for Ostwald Solubility Coefficients
Article discussing a general treatment of solubility and a description and analysis of a principal component analysis (PCA) model for Ostwald solubility coefficients.
Date:
July 1, 2010
Creator:
Tulp, Indrek; Dobchev, Dimitar A.; Katritzky, Alan R.; Acree, William E. (William Eugene) & Maran, Uko, 1966-
System:
The UNT Digital Library
Synthetic Approaches to (smif)₂Ti (smif=1,3-di-(2-pyridyl)-2-azaallyl) Reveal Redox Non-Innocence and C-C Bond-Formation
Article discussing synthetic approaches to (smif)₂Ti(smif=1,3-di-(2-pyridyl)-2-azallyl) revealing redox non-innocence and C-C bond-formation.
Date:
July 25, 2012
Creator:
Frazier, Brenda A.; Wolczanski, Peter T.; Keresztes, Ivan; DeBeer, Serena 1973-; Lobkovsky, Emil B.; Pierpont, Aaron W. et al.
System:
The UNT Digital Library
Activity Coefficients at Infinite Dilution for Organic Solutes Dissolved in Three 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Bearing Short Linear Alkyl Side Chains of Three to Five Carbons
Article discussing activity coefficients at infinite dilution for organic solutes dissolved in three 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids bearing short linear alkyl side chains of three to five carbons.
Date:
July 30, 2013
Creator:
Mutelet, Fabrice; Hassan, El-Sayed R. E.; Stephens, Timothy W.; Acree, William E. (William Eugene) & Baker, Gary A.
System:
The UNT Digital Library
Valine 44 and Valine 45 of Human Glutiathione Sythetase are Key for Subunit Stability and Negative Cooperativity
Article discussing Valine 44 and Valine 45 of human glutathione synthetase as the key for subunit stability and negative cooperativity.
Date:
July 8, 2011
Creator:
Slavens, Kerri D.; Brown, Teresa R.; Barakat, Khaldoon A.; Cundari, Thomas R., 1964- & Anderson, Mary E.
System:
The UNT Digital Library
Beyond platinum: synthesis, characterization, and in vitro toxicity of Cu(II)-releasing polymer nanoparticles for potential use as a drug delivery vector
Article on synthesis, characterization, and in vitro toxicity of Cu(II)-releasing polymer nanoparticles for potential use as a drug delivery vector.
Date:
July 11, 2011
Creator:
Harris, Alesha N.; Hinojosa, Barbara R.; Chavious, Montaleé D. & Petros, Robby A.
System:
The UNT Digital Library
[5,10,15,20-Tetrakis (4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate
Article on 5,10,15,20-tetrakis(4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate.
Date:
July 24, 2013
Creator:
McGill, Sean; Nesterov, Vladimir N. & Gould, Stephanie L.
System:
The UNT Digital Library
Solubility of Tris(hydroxymethyl)aminomethane in Water + Methanol + 1-Propanol Mixtures at Various Temperatures
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
System:
The UNT Digital Library
Surface core-level binding energy shifts for MgO(100)
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.
System:
The UNT Digital Library
A RESTful API for exchanging materials data in the AFLOWLIB.org consortium
This article discusses the introduction of an Application Program Interface (API) following REST principles for the AFLOWLIB.org materials data repositories consortium.
Date:
July 24, 2014
Creator:
Taylor, Richard H.; Rose, Frisco; Toher, Cormac; Levy, Ohad; Yang, Kesong; Buongiorno Nardelli, Marco et al.
System:
The UNT Digital Library
Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C1-C10
This article updates a compendium of phase change enthalpies published in 2010 to include the period 1880-2015.
Date:
July 21, 2016
Creator:
Acree, William E. (William Eugene) & Chickos, James S.
System:
The UNT Digital Library
Abraham Model Linear Free Energy Relationships as a Means of Extending Solubility Studies to Include the Estimation of Solute Solubilities in Additional Organic Solvents
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.)
System:
The UNT Digital Library
The role of the 5f valence orbitals of early actinides in chemical bonding 5f valence orbiatls of early actinides in chemical bonding
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.
System:
The UNT Digital Library
Isotope Effect on the Thermal Conductivity of Graphene
This article studies the thermal conductivity (TC) of isolated graphene with different concentrations of isotope.
Date:
July 7, 2010
Creator:
Zhang, Hengji; Lee, Geunsik; Fonseca, Alexandre F.; Borders, Tammie L. & Cho, Kyeongjae
System:
The UNT Digital Library
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
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:
March 24, 2017
Creator:
Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
System:
The UNT Digital Library
The C₂H₂ + NO₂ Reaction: Implications for High Pressure Oxidation of C₂H₂/NOx Mixtures
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.
System:
The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide
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
System:
The UNT Digital Library
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
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.
System:
The UNT Digital Library
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.
System:
The UNT Digital Library