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Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study

Description: This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
Date: March 24, 2017
Creator: Alsunaidi, Zainab H. A.; Cundari, Thomas R. & Wilson, Angela K.
Partner: UNT College of Arts and Sciences

The role of the 5f valence orbitals of early actinides in chemical bonding 5f valence orbiatls of early actinides in chemical bonding

Description: This article illuminates the role of the 5f valence orbitals of uranium, neptunium and plutonium in chemical bonding using advanced spectroscopies.
Date: July 6, 2017
Creator: Vitova, T.; Pidchenko, I.; Fellhauer, D.; Bagus, Paul S.; Joly, Y.; Pruessmann, T. et al.
Partner: UNT College of Arts and Sciences

Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals

Description: This article presents the calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules using a common computer algorithm on the basis of a group-additivity method.
Date: June 25, 2017
Creator: Naef, Rudolf & Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

Description: This article examines experimental heats of formation and enthalpies obtained from G4 calculations to find that the resonance stabilization of the two unpaired electrons in triplet O₂, relative to the unpaired electrons in two hydroxyl radicals, amounts to 100 kcal/mol.
Date: April 26, 2017
Creator: Borden, Weston T.; Hoffmann, Roald; Stuyver, Thijs & Chen, Bo
Partner: UNT College of Arts and Sciences

Further calculations on solubility of 2-chloro-3-(trifluoromethyl)pyridine in ethanol + 1-propanol solvent mixtures at various temperatures

Description: This article reports on the reanalysis of reported calculations on solubility data of 2-chloro-3-(trifluoromethyl)pyridine in binary ethanol + 1-propanol solvent mixtures at various temperatures, and several additional points regarding the correlations.
Date: May 25, 2017
Creator: Jouyban, Abolghasem; Martínez, Fleming & Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Commentary on "Correlation of solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate versus dielectric constants of water + ethanol mixtures"

Description: This article discusses the finding that Apelblat model equation coefficients are found to give calculated mole fractions that exceed unity for the solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate dissolved in binary aqueous-ethanol solvent mixtures.
Date: May 19, 2017
Creator: Acree, William E. (William Eugene) & Yang, Chunhui
Partner: UNT College of Arts and Sciences

Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation

Description: This article discusses the use of neutron diffraction and molecular simulations to investigate the framework expansion behaviour and the accessibility of the small pockets to N₂, O₂, and CO₂.
Date: March 9, 2017
Creator: Moghadam, Peyman Z.; Ivy, Joshua F.; Arvapally, Ravi K.; dos Santos, Antonio M.; Pearson, John C.; Zhang, Li et al.
Partner: UNT College of Arts and Sciences

Redox non-innoence permits catalytic nitrene carbonylation by (dadi)Ti=NAd (Ad = adamantyl)

Description: This article describes (dadi)Ti(X/L) species that manifest redox non-innocence (RNI), including a rare instance in which carbon monoxide does not affect redox activity at the metal, and does not bind, thus permitting its use as a substrate in catalysis.
Date: March 3, 2017
Creator: Heins, Spencer P.; Wolczanski, Peter T.; Cundari, Thomas R. & MacMillan, Samantha N.
Partner: UNT College of Arts and Sciences

ALKBH7 Variant Related to Prostate Cancer Exhibits Altered Substrate Binding

Description: This article reports a targeted search for single nucleotide polymorphisms (SNPs) and functional impact characterization of human ALKBH family dioxygenases related to prostate cancer.
Date: September 23, 2016
Creator: Walker, Alice R.; Silvestrov, Pavel; Müller, Tina A.; Podolsky, Robert H.; Dyson, Gregory; Hausinger, Robert P. et al.
Partner: UNT College of Arts and Sciences

Commentary on "Effect of β-alanine and the solvent composition on the solubility of solvate of calcium D-pantothenate containing four molecules of methanol and one molecule of water (D-PC·4MeOH·1H₂O)"

Description: This article points out problems associated with two of the mathematical treatments used by authors Han et al. (2017) for the solubility behavior of calcium D-panthenate solvate as the mole fraction concentration β-alanine approaches zero.
Date: February 7, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

A Dual-Modality System for Both Multi-Color Ultrasound-Switchable Fluorescence and Ultrasound Imaging

Description: This article discusses the development of a dual-modality imaging system by combining recently developed ultrasound-switchable fluorescence (USF) imaging technology with the conventional ultrasound (US) B-mode imaging.
Date: February 4, 2017
Creator: Kandukuri, Jayanth; Yu, Shuai; Cheng, Bingbing; Bandi, Venugopal; D'Souza, Francis; Nguyen, Kytai T. et al.
Partner: UNT College of Arts and Sciences

Commentary on "Thermodynamic equilibrium of hydroxyacetic acid in pure and binary solvent systems"

Description: This article discusses published mathematical representations by Huant et al. (2017) for describing how the measured mole fraction solubility varies with solvent composition in the binary (ethanol + ethyl acetate) and binary (acetone + ethanol) solvent systems.
Date: February 2, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Commentary on "Solubility and solution thermodynamics of cetilistat in water and (acetone, isopropyl alcohol, acetonitrile) binary solvent mixtures"

Description: This article reanalyzes experimental solubility data reported in the recent paper "Solubility and solution thermodynamics of cetilistat in water and (acetone, isopropyl alcohol, acetonitrile) binary solvent mixtures" in the Journal of Molecular Liquids.
Date: January 17, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Solubility and preferential solvation of some n-alkyl-parabens in methanol + water mixtures at 298.15 K

Description: This article describes methyl, ethyl and propyl parabens equilibrium solubility as determined in (methanol + water) binary mixtures at 298.15 K.
Date: January 7, 2017
Creator: Cárdenas, Zaira J.; Jiménez, Daniel M.; Delgado, Daniel R.; Almanza, Ovidio A.; Jouyban, Abolghasem; Martínez, Fleming et al.
Partner: UNT College of Arts and Sciences