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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.
Partner: UNT College of Arts and Sciences
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The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Description: This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date: February 4, 2013
Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
Partner: UNT College of Arts and Sciences
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Rate Constant and Branching Fraction for the NH₂ + NO₂ Reaction

Description: Article on rate constant and branching fraction for the NH₂ + NO₂ reaction.
Date: August 22, 2013
Creator: Klippenstein, Stephen J.; Harding, Lawrence B.; Glarborg, Peter; Gao, Yide; Hu, Huanzhen & Marshall, Paul
Partner: UNT College of Arts and Sciences

Oxidation of Reduced Sulfur Species: Carbon Disulfide

Description: Article on the oxidation of reduced sulfur species and carbon disulfide.
Date: August 4, 2014
Creator: Glarborg, Peter; Halaburt, Birgitte; Marshall, Paul; Guillory, Adrian; Troe, Jürgen; Thellefsen, Morten et al.
Partner: UNT College of Arts and Sciences
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Carbon Dioxide Migration Pathways in Proteins

Description: Article discussing research on carbon dioxide migration pathways in proteins.
Date: March 4, 2012
Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Partner: UNT College of Arts and Sciences
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IUPAC-NIST Solubility Data Series. 98. Solubility of Polycyclic Aromatic Hydrocarbons in Pure and Organic Solvent Mixtures: Revised and Updated. Part 1. Binary Solvent Mixtures

Description: Article on the solubility of polycyclic aromatic hydrocarbons in pure and organic solvent mixtures. This work updates volumes 54, 58, and 59 in the IUPAC Solubility Data Series and presents solubility data for polycyclic aromatic hydrocarbon solutes dissolved in binary organic solvent mixtures.
Date: February 28, 2013
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences
open access

IUPAC-NIST Solubility Data Series. 98. Solubility of Polycyclic Aromatic Hydrocarbons in Pure and Organic Solvent Mixtures-Revised and Updated. Part 3. Neat Organic Solvents

Description: Article on the solubility of polycyclic aromatic hydrocarbons in pure and organic solvent mixtures. This work updates volumes 54, 58, and 59 in the IUPAC Solubility Data Series and presents solubility data for polycyclic aromatic hydrocarbon solutes dissolved in neat organic solvents.
Date: March 4, 2013
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences
open access

IUPAC-NIST Solubility Data Series. 98. Solubility of Polycyclic Aromatic Hydrocarbons in Pure and Organic Solvent Mixtures: Revised and Updated. Part 2. Ternary Solvent Mixtures

Description: Article on the solubility of polycyclic aromatic hydrocarbons in pure and organic solvent mixtures. This work updates volumes 54, 58, and 59 in the IUPAC Solubility Data Series and presents solubility data for polycyclic aromatic hydrocarbon solutes dissolved in ternary organic solvent mixtures.
Date: February 28, 2013
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences
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