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N-Doped graphene/C₆₀ covalent hybrid as a new material for energy harvesting applications
This article systematically investigates the degree of functionalization and the key structural features of the N-G/C₆₀ hybrid by a number of techniques including thermogravimetric analysis, X-ray photoelectron and Raman spectroscopies and transmission electron and atomic force microscopies.
Date:
August 26, 2018
Creator:
Barrejón, Myriam; Arellano, Luis M.; Gobeze, Habtom B.; Gómez-Escalonilla, María J.; Fierro, Jose Luis G.; D'Souza, Francis et al.
Object Type:
Article
System:
The UNT Digital Library
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
Object Type:
Article
System:
The UNT Digital Library
Apparent Specific Volumes of Sucrose in Different Aqueous Cosolvent Mixtures at 298.2 K
This article explores research to determine the apparent specific volume of sucrose by measuring the density of sucrose in {cosolvent + water} mixtures at 298.2 K. The study finds that a mean apparent specific volume value of 0.632 cm³.g⁻¹ for sucrose in different aqueous-cosolvent mixtures could be adequate for practical purposes in pharmaceutical industries.
Date:
December 30, 2018
Creator:
Tinjacá, Darío; Muñoz, María M.; Martínez, Fleming; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme
Article presenting a systematic parametrization protocol for the Self-Consistent Continuum Solvation (SCCS) model resulting in optimized parameters for 67 non-aqueous solvents. The parametrization is based on a collection of ≈6000 experimentally measured partition coefficients, which were collected in the Solv@TUM database presented here. The accuracy of the optimized SCCS model is comparable to the well-known universal continuum solvation model (SMx) family of methods, while relying on only a single fit parameter and thereby largely reducing statistical noise.
Date:
August 3, 2018
Creator:
Acree, William E. (William Eugene); Hille, Christoph; Ringe, Stefan; Deimel, Martin; Kunkel, Christian; Reuter, Karsten et al.
Object Type:
Article
System:
The UNT Digital Library
Improving Reliability and Failure Prevention in Automobile Microelectronics
Video from the Fall 2018 3 Minute Thesis (3MT®) Final Competition. In this video, Muthappan Asokan presents his research methods, findings, and its significance in non-technical language.
Date:
November 17, 2018
Creator:
Asokan, Muthappan
Object Type:
Video
System:
The UNT Digital Library
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date:
October 31, 2018
Creator:
Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés
Object Type:
Article
System:
The UNT Digital Library