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222 Matching Results
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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.
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
Cluster embedding of ionic systems: Point charges and extended ions
This article presents a detailed analysis of the orbital energies of a representative cluster model of a high spin metal oxide, FeO, that has been made to determine the importance of different embedding schemes to represent the extended oxide crystal. The embedding of cluster models of oxides with point charges and with extensions of the embedding which take into account the spatial extent of the cations is examined with an emphasis on the consequences of this embedding for the relative ionization and excitation energies that are measured in core-level spectroscopies.
Date:
May 1, 2019
Creator:
Bagus, Paul S.; Sassi, Michael J. & Rosso, Kevin M.
Object Type:
Article
System:
The UNT Digital Library
Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)
Article presenting cc-pV(n+d)Z correlation consistent basis sets of double- through quintuple-ζ quality for the atoms Al-Ar that have been modified for use with density functional theory (DFT). These basis set modifications include truncation of high-angular momentum basis functions, recontraction of the s- and p-functions, and reoptimization of basis function exponents with generalized gradient approximation and hybrid-DFT functionals. The effects of basis set truncation, recontraction, and reoptimization are shown to improve convergence behavior in atomic energies as well as dissociation energies and enthalpies of formation.
Date:
June 8, 2019
Creator:
Mahler, Andrew; Determan, John J. & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Revisiting surface core-level shifts for ionic compounds
Article establishing a theoretical method which is able to relate the binding energy shifts to the electronic structure of a material. In order to establish such a methodology, the CaO(100) surface to bulk core-level binding energy shifts are studied with Hartree-Fock and density-functional theory methods using both cluster and periodic slab models.
Date:
September 12, 2019
Creator:
Bagus, Paul S.; Nelin, Connie J.; Zhao, Xunhua; Levchenko, Sergey V.; Davis, Earl; Weng, Xuefei et al.
Object Type:
Article
System:
The UNT Digital Library
Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling
Article reporting the change in the transient absorption characteristics of monolayer MoS2 and the modified PL emission characteristics in a monolayer MoS2–GaN (0001) heterostructure due to the coupling of carriers with the phonon modes and the energy exchange at the interface. The results demonstrate the relevance of interface coupling between the semiconductors for the development of optical and electronic applications.
Date:
September 26, 2019
Creator:
Poudel, Yuba; Sławińska, Jagoda; Gopal, Priya; Seetharaman, Sairaman; Hennighausen, Zachariah; Kar, Swastik et al.
Object Type:
Article
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-
Object Type:
Article
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.
Object Type:
Article
System:
The UNT Digital Library
Oxygen atom transfer catalysis by dioxidomolybdenum(VI) complexes of pyridyl aminophenolate ligands
This article synthesizes and characterizes a series of new cationic dioxidomolybdenum(VI) complexes [MoO₂(Lⁿ)]PF₆ (2–5) with the tripodal tetradentate pyridyl aminophenolate ligands HL²-HL⁵.
Date:
April 21, 2021
Creator:
Hossain, Kamal; Schachner, Jörg A.; Haukka, Matti; Richmond, Michael G.; Mösch-Zanetti, Nadia C.; Lehtonen, Ari et al.
Object Type:
Article
System:
The UNT Digital Library
Reference materials for phase equilibrium studies. 1. Liquid–liquid equilibria (IUPAC Technical Report)
This article is the first of three projected IUPAC Technical Reports resulting from IUPAC Project 2011-037-2-100 (Reference Materials for Phase Equilibrium Studies). This report proposes seven systems for liquid–liquid equilibrium studies, covering the four most common categories of binary mixtures: aqueous systems of moderate solubility, non-aqueous systems, systems with low solubility, and systems with ionic liquids.
Date:
July 8, 2021
Creator:
Bazyleva, Ala; Acree, William E. (William Eugene); Chirico, Robert D.; Diky, Vladimir; Hefter, Glenn T.; Jacquemin, Johan et al.
Object Type:
Article
System:
The UNT Digital Library
Metal Oxynitrides: Tuning Metal-N and Metal-O Interactions for Improved Electrocatalytic Properties at the Liquid/Solid Interface
Data management plan for the grant "Metal Oxynitrides: Tuning Metal-N and Metal-O Interactions for Improved Electrocatalytic Properties at the Liquid/Solid Interface." Research investigating the fundamental chemical interactions relevant to the conversion of dinitrogen to ammonia via more energy-efficient routes. The studies will help in understanding the chemical and material factors that are most important for optimizing new materials for ammonia production from dinitrogen, and applications to other important industrial reactions.
Date:
2021-08-01/2024-07-31
Creator:
Kelber, Jeffry A.; Cundari, Thomas R., 1964- & D'Souza, Francis
Object Type:
Text
System:
The UNT Digital Library
Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Standard Heat of Combustion and Formation of Organic Molecules
Article presenting the calculation of the heats of combustion ΔH°c and formation ΔH°f of organic molecules at standard conditions using a commonly applicable computer algorithm based on the group-additivity method. This work is a continuation and extension of an earlier publication.
Date:
October 10, 2021
Creator:
Naef, Rudolf & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Metal Organic Frameworks Containing Frustrated Lewis Pairs for Hydrogen Storage at Ambient Temperature
Data Management Plan for the research project: Metal Organic Frameworks Containing Frustrated Lewis Pairs for Hydrogen Storage at Ambient Temperature. Research to design, synthesize, and characterize novel sorbent materials for hydrogen storage. The materials are based on a Metal-Organic Framework and incorporate Frustrated Lewis Pairs (FLP-MOF). The project seeks to optimize the hydrogen storage capacity of the FLP-MOF systems at ambient temperature and under high pressure.
Date:
2021-07-01/2024-06-30
Creator:
Ma, Shengqian
Object Type:
Text
System:
The UNT Digital Library
Efficient separation of xylene isomers by a guest-responsive metal–organic framework with rotational anionic sites
Article demonstrating the adaptively molecular discrimination of xylene isomers by employing a NbOF52−-pillared metal–organic framework (NbOFFIVE-bpy-Ni, also referred to as ZU-61) with rotational anionic sites.
Date:
October 28, 2020
Creator:
Cui, Xili; Niu, Zheng; Shan, Chuan; Yang, Lifeng; Hu, Jianbo; Wang, Qingju et al.
Object Type:
Article
System:
The UNT Digital Library
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
Article introducing the quasiharmonic approximation three-phonon method to calculate the thermodynamic properties of both nonmetallic and metallic compounds. This study demonstrates that QHA3P is an ideal framework for the high-throughput prediction of finite-temperature material properties, combining the accuracy of QHA with the computational efficiency of SC-QHA.
Date:
July 8, 2019
Creator:
Nath, Pinku; Usanmaz, Demet; Hicks, David; Oses, Corey; Fornari, Marco; Buongiorno Nardelli, Marco et al.
Object Type:
Article
System:
The UNT Digital Library
Metallic nanoparticle production and exposure/deposition system for toxicological research applications using zebrafish
Article presents a method that provides a novel way to synthesize NPs and expose biological organisms for various toxicological analysis.
Date:
September 3, 2020
Creator:
Nayek, Subhayu; Aguilar, Roberto; Juel, Lauren A. & Verbeck, Guido F.
Object Type:
Article
System:
The UNT Digital Library
Role of quantum confinement and interlayer coupling in CrI3-graphene magnetic tunnel junctions
Article presents a combination of first principles and quantum ballistic transport calculations to shed important insights from an atomistic viewpoint on the underlying mechanisms governing spin transport in graphene/ CrI₃ junctions.
Date:
May 29, 2020
Creator:
Buongiorno Nardelli, Marco; Heath, Jonathan J.; Costa, Marcio & Kuroda, Marcelo A.
Object Type:
Article
System:
The UNT Digital Library
A Statistical Analysis of Trans-Resveratrol in Grape Cane From Ten Varieties of Cultivated Wine Grapes (Vitis Spp.)
This article isolated resveratrol by a non-optimized protocol from ten varieties of grape cane grown in central Texas, USA. A statistical grouping of the ten varieties suggests that Norton, Blanca du bois, Cabernet Sauvignon, and Lenoir are the best candidates to use for further resveratrol isolation.
Date:
August 22, 2020
Creator:
Rathburn, Harold; Bell, Peter; Cook, Scott; Mayberry, Darrell D.; Geye, Emryse & Goodrich, Ryann
Object Type:
Article
System:
The UNT Digital Library
In vitro anti-diabetic effects and phytochemical profiling of novel varieties of Cinnamomum zeylanicum (L.) extracts
Article exploring the use of pressured and decoctions water to extract anti-diabetic phytochemicals from cinnamon. The extensive metabolite profiling of novel SW and SG extracts and comparison of that with commercially available CC are reported for the first time in this study. The C. zeylanicum, SW accession holds some promise in the management of diabetes.
Date:
April 27, 2020
Creator:
Wariyapperuma, W.A. Niroshani M.; Kannangara, Sagarika; Wijayasinghe, Yasanandana S.; Subramanium, Sri & Jayawardena, Bimali
Object Type:
Article
System:
The UNT Digital Library
Protein Determination with Molecularly Imprinted Polymer Recognition Combined with Birefringence Liquid Crystal Detection
Article integrating a molecularly imprinted polymer (MIP) film recognition unit with a liquid crystal (LC) in an optical cell transducer to incur the selectivity of liquid crystal-based sensors.
Date:
August 20, 2020
Creator:
Cieplak, Maciej; Węgłowski, Rafał; Iskierko, Z.; Węgłowska, Dorota; Sharma, Piyush S.; Noworyta, Krzysztof R. 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
Analyzing existing support structures for transfer students in Chemistry between the University of North Texas and Dallas College
Data management plan for a grant seeking to analyze existing support structures for transfer students in Chemistry between the University of North Texas and Dallas College.
Date:
2022-12-01/2023-11-30
Creator:
Atkinson, Molly B.
Object Type:
Text
System:
The UNT Digital Library
Three Component Cascade Reaction of Cyclohexanones, Aryl Amines, and Benzoylmethylene Malonates: Cooperative Enamine-Brønsted Acid Approach to Tetrahydroindoles
Article discusses how a three-component cascade reaction comprising cyclic ketones, arylamines, and benzoylmethylene malonates has been developed to access 4,5,6,7-tetrahydro-1H-indoles. Furthermore, the reaction was achieved through cooperative enamine-Brønsted catalysis in high yields with wide substrate scopes.
Date:
November 30, 2022
Creator:
Vasquez, Jose Cortes; Alharbi, Waad S.; Davis, Jacqkis; Moore, Alexia; Nesterov, Vladimir N.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Unsymmetric Pentacene- and Pentacenequinone-Fused Porphyrins: Understanding the Effect of Cross- and Linear-Conjugation
Article says that unsymmetric pentacenequinone-fused (cross-conjugated) and pentacene-fused (linear-conjugated) porphyrins were designed and synthesized. This work provides important and useful information on guiding new material designs.
Date:
July 29, 2022
Creator:
Moss, Austen; Nevonen, Dustin E.; Hu, Yi; Nesterov, Vladimir N.; Nemykin, Victor N. & Wang, Hong
Object Type:
Article
System:
The UNT Digital Library