Machine Learning Quantitative Structure–Property Relationships as a Function of Ionic Liquid Cations for the Gas-Ionic Liquid Partition Coefficient of Hydrocarbons (open access)

Machine Learning Quantitative Structure–Property Relationships as a Function of Ionic Liquid Cations for the Gas-Ionic Liquid Partition Coefficient of Hydrocarbons

This article presents a study with the aim to develop quantitative structure–property relationships (QSPRs) that would allow the understanding of molecular interactions in ionic liquids based on the structure of the cationic moiety.
Date: July 7, 2022
Creator: Toots, Karl Marti; Sild, Sulev; Leis, Jaan; Acree, William E. (William Eugene) & Maran, Uko, 1966-
System: The UNT Digital Library
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study (open access)

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

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., 1964- & Wilson, Angela K.
System: The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide (open access)

Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide

Article discussing an investigation of the reaction of H + CS₂ products. The reaction was found to be pressure dependent and in the fall-off region or near the low pressure limit. Transition state theory yields an estimate for the high-pressure limit of addition over 290–300 K of 1.3 × 10−9 exp( −7.2 kJ mol −1 /RT) cm3 molecule −1 s −1. Uncertainties are discussed in the text.
Date: July 7, 2018
Creator: Kerr, Katherine E.; Gao, Yide & Marshall, Paul
System: The UNT Digital Library