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open access

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

Description: 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.
Partner: UNT College of Arts and Sciences
open access

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

Description: 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.)
Partner: UNT College of Arts and Sciences
open access

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

Description: 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)
Partner: UNT College of Arts and Sciences
open access

Multireference Character for 4D Transition Metal-Containing Molecules

Description: 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.
Partner: UNT College of Arts and Sciences
open access

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

Description: 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
Partner: UNT College of Arts and Sciences
open access

Predicting Abraham model solvent coefficients

Description: 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.
Partner: UNT College of Arts and Sciences
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

Description: 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.
Partner: UNT College of Arts and Sciences
open access

Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

Description: 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
Partner: UNT College of Arts and Sciences
open access

Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

Description: 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
Partner: UNT College of Arts and Sciences
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

Description: 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.)
Partner: UNT College of Arts and Sciences
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