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Degree Department
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A Novel Methodology to Mimic Biological Properties using Ionic Liquids: An Extensive in silico Study
Paper discussing an extensive in silico study and a novel methodology to mimic biological properties using ionic liquids.
Date:
October 2014
Creator:
Mehta, Sumedha; Kuprasertkul, Nina & Wadawadigi, Akash
Object Type:
Paper
System:
The UNT Digital Library
An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library
This article presents the Automatic Anharmonic Phonon Library.
Date:
November 17, 2016
Creator:
Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten et al.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Theoretical Studies of the Reactions of Ground-State Sulfur Atoms With Hydrogen and Deuterium
This article studies the gas-phase kinetics of S(³P) atoms with H₂ and D₂ via the laser flash photolysis--resonance fluorescence technique.
Date:
June 20, 2017
Creator:
Thompson, Kristopher; Gao, Yide; Marshall, Paul; Wang, Han; Zhou, Linsen; Li, Yongle et al.
Object Type:
Article
System:
The UNT Digital Library
Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2010
Article on phase transition enthalpy measurements of organic and organometallic compounds, sublimation, and vaporization and fusion enthalpies from 1880 to 2010.
Date:
October 4, 2010
Creator:
Acree, William E. (William Eugene) & Chickos, James S.
Object Type:
Article
System:
The UNT Digital Library
An experimental and computational study of the reaction of ground-state sulfur atoms with carbon disulfide
Article on an experimental and computational study of the reaction of ground-state sulfur atoms with carbon disulfide.
Date:
October 12, 2011
Creator:
Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Activity Coefficients at Infinite Dilution for Organic Compounds Dissolved in 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Having Six-, Eight-, and Ten-Carbon Alkyl Chains
Article on activity coefficients at infinite dilution for organic compounds dissolved in 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids having six-, eight-, and ten-carbon alkyl chains.
Date:
October 31, 2012
Creator:
Acree, William E. (William Eugene); Baker, Gary A.; Revelli, Anne-Laure; Moïse, Jean-Charles & Mutelet, Fabrice
Object Type:
Article
System:
The UNT Digital Library
Solubility of 2-Hydroxybenzoic Acid in Water, 1-Propanol, 2-Propanol, and 2-Propanone at (298.2 to 338.2) K and Their Aqueous Binary Mixtures at 298.2 K
Article discussing the solubility of 2-hydroxybenzoic acid in water, 1-propanol, 2-propanol, and 2-propanone at (298.2 to 338.2) K and their aqueous binary mixtures at 298.2 K.
Date:
October 25, 2012
Creator:
Fakhree, Mohammad Amin Abolghassemi; Ahmadian, Somaieh; Panahi-Azar, Vahid; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Solubility of Acetaminophen and Ibuprofen in the Mixtures of Polyethylene Glycol 200 or 400 with Ethanol and water and the Density of Solute-Free Mixed Solvents at 298.2 K
Article on the solubility of acetaminophen and ibuprofen in the mixtures of polyethylene glycol 200 or 400 with ethanol and water and the density of solute-free mixed solvents at 298.2 K.
Date:
October 26, 2010
Creator:
Jouyban, Abolghasem; Soltanpour, Shahla & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
An NMR Method for Quantitative Assessment of Intramolecular Hydrogen Bonding; Application to Physiochemical, Environmental, and Biochemical Properties
Article on an NMR method for the quantitative assessment of intramolecular hydrogen bonding and an application to physiochemical, environmental, and biochemical properties.
Date:
October 30, 2014
Creator:
Abraham, M. H. (Michael H.); Abraham, Raymond J.; Acree, William E. (William Eugene); Aliev, Abil E.; Leo, Albert J. & Whaley, William L.
Object Type:
Article
System:
The UNT Digital Library
Hydrogen Bonding between Solutes in Solvents Octan-1-ol and Water
This article discusses hydrogen bonding between solutes in solvents octan-1-ol and water.
Date:
October 18, 2010
Creator:
Abraham, M. H. (Michael H.); Gola, Joelle R. M.; Cometto-Muñiz, J. Enrique & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Solubility of Carvedilol in Ethanol + Propylene Glycol Mixtures at Various Temperatures
Article on the solubility of carvedilol in ethanol and propylene glycol mixtures at various temperatures.
Date:
October 30, 2013
Creator:
Vahdati, Sahel; Shayanfar, Ali; Hanaee, Jalal; Martínez, Fleming; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type:
Article
System:
The UNT Digital Library
Multireference Character for 4D Transition Metal-Containing Molecules
This article proposes new criteria, namely T₁ ≥ 0.045, D₁ ≥ 0.120, and %TAE ≥ 10%, as a gauge for 4d transition metal-containing molecules to predic the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties.
Date:
October 14, 2015
Creator:
Wang, Jiaqi; Manivasagam, Sivabalan & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers
This article discusses complex materials for molecular spintronics applications.
Date:
October 16, 2012
Creator:
Calzolari, Arrigo; Chen, Yifeng; Lewis, Geoffrey F.; Dougherty, Daniel B.; Shultz, David A. & Buongiorno Nardelli, Marco
Object Type:
Article
System:
The UNT Digital Library
Using Water-Solvent Systems To Estimate In Vivo Blood-Tissue Partition Coefficients
This article discusses water-solvent systems for estimating in vivo blood-tissue partition coefficients.
Date:
October 16, 2015
Creator:
Acree, William E. (William Eugene); Derricott, Caitlin E.; Knight, Emily A. & Lang, Andrew S. I. D.
Object Type:
Article
System:
The UNT Digital Library
Importance of the Hydrogen Isocyanide Isomer in Modeling Hydrogen Cyanide Oxidation in Combustion
This article re-examines the chemistry of hydrogen isocyanide (HNC) and its role in combustion nitrogen chemistry.
Date:
October 5, 2016
Creator:
Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Abraham Model Correlations for Transfer of Neutral Molecules and Ions to Sulfolane
Article on Abraham model correlations for the transfer of neutral molecules and ions to sulfolane.
Date:
October 15, 2011
Creator:
Stephens, Timothy W.; De la Rosa, Nohelli E.; Saifullah, Mariam; Ye, Shulin; Chou, Vicky; Quay, Amanda N. et al.
Object Type:
Article
System:
The UNT Digital Library
Determination of molar refractions and Abraham descriptors for tris(acetylacetonato)chromium(iii), tris(acetylacetonato)iron(iii) and tris(acetylacetonato)cobalt(iii)
Article describes study in which researchers determined molar refractions of tris(acetylacetonato)chromium(III), tris(acetylacetonato)iron(III) and tris(acetylacetonato)cobalt(III).
Date:
October 23, 2017
Creator:
Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Fucaloro, Anthony F. & Zanella, Andrew W.
Object Type:
Article
System:
The UNT Digital Library
Triplet electron transfer and spin polarization in a palladium porphyrin–fullerene conjugate
Access:
Use of this item is restricted to the UNT Community
This article uses Transient electron paramagnetic resonance (TREPR) spectroscopy to investigate the pathway and dynamics of electron transfer in a palladium porphyrin–fullerene donor–acceptor conjugate.
Date:
October 29, 2018
Creator:
Poddutoori, Prashanth K.; Kandrashkin, Yuri E.; Obondi, Christopher O.; D'Souza, Francis & van der Est, Art
Object Type:
Article
System:
The UNT Digital Library
Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand
This article presents the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature TC of ~110 K, a coercive field of ~5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)~₂ (V·(TCNE)~₂).
Date:
October 11, 2018
Creator:
Getmanenko, Yulia A.; Mullins, Christopher S.; Nesterov, Vladimir N.; Lake, Stephanie; Risko, Chad & Johnston-Halperin, Ezekiel
Object Type:
Article
System:
The UNT Digital Library
Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach
Article on dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach.
Date:
August 5, 2013
Creator:
Calzolari, Arrigo & Buongiorno Nardelli, Marco
Object Type:
Article
System:
The UNT Digital Library
The Role of the Glycine Triad in Human Glutathione Synthetase
Article discussing the role of the glycine triad in human glutathione synthetase.
Date:
October 1, 2010
Creator:
Dinescu, Adriana; Brown, Teresa R.; Barelier, Sarah; Cundari, Thomas R., 1964- & Anderson, Mary E.
Object Type:
Article
System:
The UNT Digital Library
The transfer of neutral molecules, ions and ionic species from water to benzonitrile; comparison with nitrobenzene
Article on the transfer of neutral molecules, ions and ionic species from water to benzonitrile and a comparison with nitrobenzene.
Date:
October 15, 2011
Creator:
Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date:
October 31, 2018
Creator:
Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés
Object Type:
Article
System:
The UNT Digital Library