Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation (open access)

Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation

Article on ab initio and kinetic modeling studies of formic acid oxidation.
Date: 2015
Creator: Marshall, Paul & Glarborg, Peter
Object Type: Article
System: The UNT Digital Library
Comment on "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata" (open access)

Comment on "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata"

This article gives comment to a previous article published in 'Molecular Pharmaceuticals' titled, "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata."
Date: January 13, 2015
Creator: Acree, William E. (William Eugene); Brumfield, Michela & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2 (open access)

Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2

Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.
Date: January 22, 2015
Creator: Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter
Object Type: Article
System: The UNT Digital Library
Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M) (open access)

Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)

Article on temperature and pressure dependence of the reaction S + CS (+M) → CS2 (+M).
Date: January 27, 2015
Creator: Glarborg, Peter; Marshall, Paul & Troe, Jürgen
Object Type: Article
System: The UNT Digital Library
High-Temperature Kinetics of the Reaction between Chlorine Atoms and Hydrogen Sulfide (open access)

High-Temperature Kinetics of the Reaction between Chlorine Atoms and Hydrogen Sulfide

Article on high-temperature kinetics of the reaction between chlorine atoms and hydrogen sulfide.
Date: March 16, 2015
Creator: Gao, Yide; Alecu, I. M.; Goumri, Abdellatif & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Rediscovery of the Elements: Daniel Rutherford, Nitrogen, and the Demise of Phlogiston (open access)

Rediscovery of the Elements: Daniel Rutherford, Nitrogen, and the Demise of Phlogiston

Article describing Daniel Rutherford's discovery of nitrogen. The article also details the work of other scientists revolving around the discovery of nitrogen.
Date: Spring 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Object Type: Article
System: The UNT Digital Library
Determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge (open access)

Determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge

Article on the determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge.
Date: March 22, 2015
Creator: Bradley, Jean-Claude; Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Lang, Andrew S. I. D.; Beck, Samantha N.; Bulger, David A. et al.
Object Type: Article
System: The UNT Digital Library
Predicting Abraham model solvent coefficients (open access)

Predicting Abraham model solvent coefficients

Article on predicting Abraham model solvent coefficients.
Date: March 22, 2015
Creator: Bradley, Jean-Claude; Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Lang, Andrew S. I. D.
Object Type: Article
System: The UNT Digital Library
Rate Constant and Thermochemistry for K + O2 + N2 = KO2 + N2 (open access)

Rate Constant and Thermochemistry for K + O2 + N2 = KO2 + N2

This article discusses rate constant and thermochemistry for K + O2 + N2 = KO2 + N2.
Date: March 31, 2015
Creator: Sorvajärvi, Tapio; Viljanen, Jan; Toivonen, Juha; Marshall, Paul & Glarborg, Peter
Object Type: Article
System: The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol (open access)

Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol

Article on experimental and computational studies of the kinetics of the reaction of atomic hydrogen with methanethiol.
Date: April 14, 2015
Creator: Kerr, Katherine E.; Alecu, I. M.; Thompson, Kristopher; Gao, Yide & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Deduction of physiochemical properties from solubilities: 2,4-dihydroxybenzophenone, biotin, and caprolactam as examples (open access)

Deduction of physiochemical properties from solubilities: 2,4-dihydroxybenzophenone, biotin, and caprolactam as examples

Article discussing the deduction of physiochemical properties from solubilities and 2,4-dihydroxybenzophenone, biotin, and caprolactam as examples.
Date: April 15, 2015
Creator: Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Brumfield, Michela; Hart, Erin; Pipersburgh, Lila; Mateja, Katherine et al.
Object Type: Article
System: The UNT Digital Library
Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry (open access)

Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

This article uses the relativistic-pseudopotential correlation consistent approach (rp-ccCA) to determine the enthalpy of formation of 24 first row (3d) transition metal compounds.
Date: May 22, 2015
Creator: Manivasagam, Sindhu; Laury, Marie L. & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Some numerical analyses on the solubility of vanillin in Carbitol® + water solvent mixtures (open access)

Some numerical analyses on the solubility of vanillin in Carbitol® + water solvent mixtures

This article reports solubility values of vanillin (component 3) in 2-(2-ethoxyethoxy)ethanol (Carbitol®, component 1) + water (component 2) mixtures at five temperatures from 298.15 to 318.15 K correlated with the Jouyban-Acree model combined with van't Hoff or Apelblat equations, and obtains models in second degree regarding the mixtures compositions.
Date: May 25, 2015
Creator: Martínez, Fleming; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
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
20 Mule Team (open access)

20 Mule Team

This photograph from the front cover of an issue of the Hexagon Journal displays the mock 20 mule team that stands outside of the Rio Tinto Borax Museum in Boron, California. The mule team depicts the original mode used to transport the chemical compound, borax, out of Death Valley between 1883 and 1888. A description of the photograph is shown on page 23 of the journal.
Date: Summer 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Object Type: Clipping
System: The UNT Digital Library
Rediscovery of the Elements: Sir Humphry Davy and the Alkalis (open access)

Rediscovery of the Elements: Sir Humphry Davy and the Alkalis

Article provides information on the history of alkalis, particularly discoveries associated with potassium and sodium. The article also gives information on Humphry Davy, the first person to prepare alkalis in elemental form.
Date: Summer 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Object Type: Article
System: The UNT Digital Library
Solubility of Tris(hydroxymethyl)aminomethane in Water + Methanol + 1-Propanol Mixtures at Various Temperatures (open access)

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
Object Type: Article
System: The UNT Digital Library
Abraham Model Correlations for Solute Transfer into 2-Ethoxyethanol from Water and from the Gas Phase (open access)

Abraham Model Correlations for Solute Transfer into 2-Ethoxyethanol from Water and from the Gas Phase

Article on Abraham model correlations for solute transfer into 2-ethoxyethanol from water and from the gas phase.
Date: August 1, 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
Effect of halogen substitution on the enthalpies of solvation and hydrogen bonding of organic solutes in chlorobenzene and 1,2-dichlorobenzene derived using multi-parameter correlations (open access)

Effect of halogen substitution on the enthalpies of solvation and hydrogen bonding of organic solutes in chlorobenzene and 1,2-dichlorobenzene derived using multi-parameter correlations

Article on the effect of halogen substitution on the enthalpies of solvation and hydrogen bonding of organic solutes in chlorobenzene and 1,2-dichlorobenzene derived using multi-parameter correlations.
Date: August 12, 2015
Creator: Varfolomeev, Mikhail A.; Rakipov, Ilnaz T.; Khachatrian, Artashes A.; Acree, William E. (William Eugene); Brumfield, Michela & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Abraham Model Correlations for Estimating Solute Transfer of Neutral Molecules into Anhydrous Acetic Acid from Water and from the Gas Phase (open access)

Abraham Model Correlations for Estimating Solute Transfer of Neutral Molecules into Anhydrous Acetic Acid from Water and from the Gas Phase

Article on Abraham model correlations for estimating solute transfer of neutral molecules into anhydrous acetic acid from water and from the gas phase.
Date: September 1, 2015
Creator: Stovall, Dawn M.; Schmidt, Amber; Dai, Colleen; Zhang, Shoshana; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Rediscovery of the Elements: The Rare Earths - The Beginnings (open access)

Rediscovery of the Elements: The Rare Earths - The Beginnings

This article explores the rare earths, the chemically similar elements that occupy the f-block of the Periodic Table and the Group III chemical family. The articles shows the locations that certain rare earths were originally found. It also gives details on where the elements can be found currently, as well as major production areas. The cover of the Fall 2015 Hexagon journal (Vol. 106, Issue 3) features the Mountain Pass rare earth ore body in Southern California, which is mentioned in the article on pages 40-45 of the journal. A description of the photo on the cover of the journal can be found on page 38.
Date: Autumn 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Object Type: Article
System: The UNT Digital Library
Multireference Character for 4D Transition Metal-Containing Molecules (open access)

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
Using Water-Solvent Systems To Estimate In Vivo Blood-Tissue Partition Coefficients (open access)

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
Comments Concerning "A Possible Simplification of the Goss-Modified Abraham Solvation Equation" (open access)

Comments Concerning "A Possible Simplification of the Goss-Modified Abraham Solvation Equation"

This article provides comments concerning "A possible simplification of the Goss-modified Abraham solvation equation," published in Chemosphere in 2013.
Date: November 1, 2015
Creator: Acree, William E. (William Eugene); Brumfield, Michela & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library