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

Description: 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.
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Partner: UNT College of Arts and Sciences
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Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Description: This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.
Date: November 22, 2011
Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
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Partner: UNT College of Arts and Sciences
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Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction

Description: Rate coefficients, k, for the gas-phase reaction of the OH radical with (E)CF3CHCHCF3 ((E)-1,1,1,4,4,4-hexafluoro-2-butene, HFO-1336mzz(E)) were measured over a range of temperatures (211−374 K) and bath gas pressures (20−300 Torr; He, N2) using a pulsed laser photolysis−laser-induced fluorescence (PLP−LIF) technique. k1(T) was independent of pressure over this range of conditions with k1(296 K) = (1.31 ± 0.15) × 10−13 cm3 molecule−1 s−1 and k1(T) = (6.94 ± 0.80) × 10−13exp[−(496 ± 10)/T] cm 3 mol… more
Date: March 22, 2018
Creator: Baasandorj, Munkhbayar; Marshall, Paul; Waterland, Robert L.; Ravishankara, A. R. & Burkholder, James B. (James Bart), 1954-
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Partner: UNT College of Science
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Prediction of Partition Coefficients of Organic Compounds in Ionic Liquids Using a Temperature-Dependent Linear Solvation Energy Relationship with Parameters Calculated through a Group Contribution Method

Description: This article discusses the prediction of partition coefficients of organic compounds in ionic liquids.
Date: August 22, 2011
Creator: Mutelet, Fabrice; Ortega-Villa, Virginia; Moïse, Jean-Charles; Jaubert, Jean-Noël & Acree, William E. (William Eugene)
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Partner: UNT College of Arts and Sciences
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Quantitative Structure-Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids

Description: Article discussing quantitative structure-property relationship studies on Ostwald solubility and partition coefficients of organic solutes in ionic liquids.
Date: April 22, 2008
Creator: Katritzky, Alan R.; Kuanar, Minati; Stoyanova-Slavova, Iva B.; Slavov, Svetoslav H.; Dobchev, Dimitar A.; Karelson, Mati et al.
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Partner: UNT College of Arts and Sciences
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Solubility of Chlordiazepoxide, Diazepam, and Lorazepam in Ethanol + Water Mixtures at 303.2 K

Description: Article discussing the solubility of chlordiazepoxide, diazepam, and lorazepam in ethanol + water mixtures at 303.2 K.
Date: April 22, 2009
Creator: Jouyban, Abolghasem; Shokri, Javad; Barzegar-Jalali, Mohammad; Hassanzadeh, Davoud; Acree, William E. (William Eugene); Ghafourian, Taravat et al.
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Partner: UNT College of Arts and Sciences
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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.
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Partner: UNT College of Arts and Sciences
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Modeling the Solvatochromic Parameter [E[NT]] of Mixed Solvents with Respect to Solvent Composition and Temperature using the Jouyban-Acree Model

Description: Article on modeling the solvatochromic parameter [E[NT]] of mixed solvents with respect to solvent composition and temperature using the Jouyban-Acree model.
Date: January 22, 2006
Creator: Jouyban, Abolghasem; Khoubnasabjafari, Maryam & Acree, William E. (William Eugene)
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Partner: UNT College of Arts and Sciences
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Chlorido(4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine)platinum(II) chloride toluene monosolvate

Description: In the title compound, [PtCl(C₂₇H₃₅N₃)]Cl·C₇H₈, the Ptᴵᴵ atom is coordinated in a pseudo-square-planar fashion by the N atoms of a 4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine ligand and a Cl atom.
Date: November 22, 2010
Creator: Batrice, Rami J.; Nesterov, Vladimir N. & Smucker, Bradley W.
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Partner: UNT College of Arts and Sciences
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