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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Electrochemical Synthesis of Rare Earth Ceramic Oxide Coatings
This book chapter discusses the electrochemical synthesis of lanthanum, cerium, and praseodymium oxides.
Date:
November 11, 2015
Creator:
Golden, Teresa; Shang, Yajuan; Wang, Qi & Zhou, Ting
Object Type:
Book Chapter
System:
The UNT Digital Library
Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
This article describes the crystal structure of the title compound, and examines application as an agent for locating cancer cells with two-photon excited fluorescence as as a potential agent for a photodynamic treatment of cancer. This article includes supporting information with computing details of the study.
Date:
November 4, 2015
Creator:
Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N. & Shulaev, Vladimir
Object Type:
Article
System:
The UNT Digital Library
Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
Article provides a detailed description of the crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate
Date:
November 21, 2015
Creator:
Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N. & Shulaev, Vladimir
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
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
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
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
Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state
This article reports the NIPE spectrum of CO₃ and assign the peaks in it with the help of DFT and ab initio calculations.
Date:
November 2, 2015
Creator:
Hrovat, David A.; Hou, Gao-Lei; Chen, Bo; Wang, Xue-Bin & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library