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Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and Their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K
Article presenting the calculation of the vapour pressure of organic molecules at 298.15 K using a commonly applicable computer algorithm based on the group-additivity method. The standard entropy of vaporization ΔS°vap has been determined and compared with experimental data of 1129 molecules, exhibiting excellent conformance with a correlation coefficient R2 of 0.9598, a standard error σ of 8.14 J/mol/K and a medium absolute deviation of 4.68%.
Date:
February 17, 2021
Creator:
Naef, Rudolf & Acree, William E. (William Eugene)
System:
The UNT Digital Library
Computational Study of Methane C–H Activation by Main Group and Mixed Main Group–Transition Metal Complexes
This article presents density functional theory (DFT) research where nine different molecules, each with different combinations of A (triel) and E (divalent metal) elements, were reacted to effect methane C–H activation.
Date:
May 26, 2020
Creator:
Carter, Carly C. & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Covalency in Fe2O3 and FeO: Consequences for XPS satellite intensity
Article examines the covalent character of the interaction between the metal cation and the oxygen ligands for two Fe oxides with different nominal oxidation states, Fe(II)O, and Fe(III)₂O₃.
Date:
November 17, 2020
Creator:
Bagus, Paul S.; Nelin, Connie J.; Brundle, C. R.; Crist, B. Vincent; Lahiri, N. & Rosso, Kevin M.
System:
The UNT Digital Library
Electrochemical sensor for selective tyramine determination, amplified by a molecularly imprinted polymer film
This article devised, fabricated, and tested a molecularly imprinted polymer (MIP) film based electrochemical sensor for selective determination of tyramine.
Date:
November 17, 2020
Creator:
Ayerdurai, Viknasvarri; Cieplak, Maciej; Noworyta, Krzysztof R.; Gajda, Marianna; Ziminska, Agnieszka; Sosnowska, Marta et al.
System:
The UNT Digital Library
First-principles property assessment of hybrid formate perovskites
Article discusses how hybrid organic–inorganic formate perovskites, AB(HCOO)3, are a large family of compounds that exhibit a variety of phase transitions and diverse properties, such as (anti)ferroelectricity, ferroelasticity, (anti)ferromagnetism, and multiferroism. While many properties of these materials have already been characterized, the authors seek to focus on the comprehensive property assessment of a large number of formate perovskites.
Date:
August 17, 2023
Creator:
Popoola, Abduljelili; Ghosh, P. S.; Kingsland, Maggie; Kashikar, Ravi; DeTellem, D.; Xu, Yixuan et al.
System:
The UNT Digital Library
Hole-punching for enhancing electrocatalytic activities of 2D graphene electrodes: Less is more
Article develops 2D carbon electrocatalysts based on graphene with and without punched holes and/or N-doping and performs a comprehensive combined experimental and theoretical study on the edge and surface electrocatalytic activities of single-layer 2D graphene sheets.
Date:
August 17, 2020
Creator:
Xia, Zhenhai; Gao, Yunxiang; Zhang, Lipeng; Li, Chang Ming & Dai, Liming
System:
The UNT Digital Library
A new synthetic route for the preparation of [Os3(CO)10(μ-OH)(μ-H)] and its reaction with bis(diphenylphosphino)methane (dppm): syntheses and X-ray structures of two isomers of [Os3(CO)8(μ-OH)(μ-H)(μ-dppm)] and [Os3(CO)7(μ3-CO)(μ3-O)(μ-dppm)]
Article describes a convenient synthetic method for the preparation of the hydroxy-bridged triosmium cluster [Os₃(CO)₁₀(μ-OH)(μ-H)] along with the re-evaluation of the reaction of this cluster with dppm that has led to the isolation of a new isomer for [Os₃(CO)₈(μ-OH)(μ-H)(μ-dppm)].
Date:
December 17, 2020
Creator:
Richmond, Michael G.; Joy, Tuhinur R.; Bhoumik, Nikhil C.; Ghosh, Shishir & Kabir, Shariff E.
System:
The UNT Digital Library