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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)

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)

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

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.

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.

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)

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.

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)

Enthalpies of solution and enthalpies of solvation of organic solutes in ethylene glycol at 298.15 K: prediction and analysis of intermolecular interaction contributions

Description: This article studies thermochemistry of solvation of inert gases and organic solutes in ethylene glycol was thoroughly studied using solution calorimetry technique.
Date: December 24, 2016
Creator: Stolov, Mikhail; Zaitseva, Ksenia V.; Varfolomeev, Mikhail A. & Acree, William E. (William Eugene)