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Oxidation of methylamine
Article describes how a detailed chemical kinetic model for oxidation of methylamine has been developed, based on theoretical work and a critical evaluation of data from the literature. The mechanism was validated against experimental results from batch reactors, flow reactors, shock tubes, and premixed flames. This is the accepted manuscript version of the published article.
Date:
August 5, 2020
Creator:
Glarborg, Peter; Andreasen, Charlotte S.; Hashemi, Hamid; Qian, Rachel & Marshall, Paul
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
Participation of alkali and sulfur in ammonia combustion chemistry: Investigation for ammonia/solid fuel co-firing applications
Article asserts that ammonia (NH3) is a promising carbon-free energy carrier. The authors used experimental characterization and modeling to study the participation of alkali and sulfur species in ammonia conversion in a post-flame environment, focusing on the characteristics of NO emissions and NH3 slip.
Date:
June 13, 2022
Creator:
Weng, Wubin; Li, Zhongshan; Marshall, Paul & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Plasma modification of vanadium oxynitride surfaces: Characterization by in situ XPS experiments and DFT calculations
Article reports XPS and DFT findings regarding the O₂ plasma, NH₃ plasma, and NH₃+O₂ plasma treatment of sputter deposited vanadium oxynitride films.
Date:
October 13, 2020
Creator:
Osonkie, A.; Lee, V.; Chukwunenye, P.; Cundari, Thomas R., 1964- & Kelber, Jeffry A.
Object Type:
Article
System:
The UNT Digital Library
PMFF: Development of a Physics-Based Molecular Force Field for Protein Simulation and Ligand Docking
Article describes the development of a physics-based molecular force field (PMFF) by integrating a set of potential energy functions in which each term in an intermolecular potential energy function is derived based on experimental values, such as the dipole moments, lattice energy, proton transfer energy, and X-ray crystal structures.
Date:
January 15, 2020
Creator:
Hwang, Sung Bo; Lee, Chang Joon; Lee, Sehan; Ma, Songling; Kang, Young-Mook; Cho, Kwang-Hwi et al.
Object Type:
Article
System:
The UNT Digital Library
Population-based analysis of POT1 variants in a cutaneous melanoma case–control cohort
Article describes how pathogenic germline variants in the protection of telomeres 1 gene (POT1) have been associated with predisposition to a range of tumor types, including melanoma, glioma, leukemia and cardiac angiosarcoma. The authors sequenced all coding exons of the POT1 gene in 2928 European-descent melanoma cases and 3298 controls, identifying 43 protein-changing genetic variants.
Date:
December 20, 2022
Creator:
Simonin-Wilmer, Irving; Ossio, Raul; Leddin, Emmett M.; Harland, Mark; Pooley, Karen A.; Martil de la Garza, Mauricio Gerardo et al.
Object Type:
Article
System:
The UNT Digital Library
Post-imprinting modification: electrochemical and scanning electrochemical microscopy studies of a semi-covalently surface imprinted polymer
Authors of the article describe a post-imprinting modification of the imprinted molecular cavities for electrochemical sensing of a target protein. These mesoporous cavities were modified with a ferrocene ‘electrochemical’ tracer for electrochemical transduction of the target protein recognition.
Date:
January 25, 2023
Creator:
Kalecki, Jakub; Cieplak, Maciej; Iskierko, Z.; Piechowska, Joanna; Nogala, Wojciech; D'Souza, Francis et al.
Object Type:
Article
System:
The UNT Digital Library
Preferential Solvation Study of Rosuvastatin in the {PEG400 (1) + Water (2)} Cosolvent Mixture and GastroPlus Software-Based In Vivo Predictions
Article claims that rosuvastatin (RST) is a poorly water-soluble drug responsible for limited in vivo dissolution and subsequently low oral systemic absorption (poor bioavailability). The results of inverse Kirkwood–Buff integrals showed the PS of RST by PEG400 as observed in all studied ratios of the binary mixture.
Date:
March 28, 2023
Creator:
Hussain, Afzal; Afzal, Obaid; Yasmin, Sabina; Haider, Nazima; Alfawaz Altamimi, Abdulmalik Saleh; Martínez, Fleming et al.
Object Type:
Article
System:
The UNT Digital Library
Preferential Solvation Study of the Synthesized Aldose Reductase Inhibitor (SE415) in the {PEG 400 (1) + Water (2)} Cosolvent Mixture and GastroPlus-Based Prediction
Article is a study highlighting the mechanistic understanding of the dissolution process of SE415 by biocompatible PEG 400 in the (PEG 400 + water) cosolvent mixture using HSPs, Kirkwood–Buff integrals, and thermodynamic functional parameters for solubility.
Date:
October 15, 2021
Creator:
Hussain, Afzal; Altamimi, Mohammad A.; Afzal, Obaid; Altamimi, Abdulmalik S. A.; Ali, Abuzer; Ali, Amena et al.
Object Type:
Article
System:
The UNT Digital Library
Preferential Solvation Study of the Synthesized Aldose Reductase Inhibitor (SE415) in the {PEG 400 (1) + Water (2)} Cosolvent Mixture and GastroPlus-Based Prediction
This article presents evidence that the binary cosolvent system can be a promising approach for enhanced oral absorption in controlling diabetes mellitus (DM) and associated complications in humans.
Date:
January 2, 2022
Creator:
Hussain, Afzal; Altamimi, Mohammad A.; Afzal, Obaid; Altamimi, Abdulmalik S. A.; Ali, Abuzer; Ali, Amena et al.
Object Type:
Article
System:
The UNT Digital Library
Probing High-Temperature Amine Chemistry: Is the Reaction NH3 + NH2 ⇄ N2H3 + H2 Important?
Article describes how the reaction NH3 + NH2 ⇄ N2H3 + H2 (R1) has been identified as a key step to explain experimental results for pyrolysis and oxidation of ammonia. In the present work, the reaction was studied by ab initio theory and by reinterpretation of experimental data.
Date:
March 14, 2023
Creator:
Marshall, Paul & Glarborg, Peter
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
Proton reduction by phosphinidene-capped triiron clusters
This article prepares and examines Bis(phosphinidene)-capped triiron carbonyl clusters, including electron rich derivatives formed by substitution with chelating diphosphines as proton reduction catalysts.
Date:
April 20, 2021
Creator:
Rahaman, Ahibur; Lisensky, George C.; Haukka, Matti; Tocher, Derek A.; Richmond, Michael G.; Colbran, Stephen B. et al.
Object Type:
Article
System:
The UNT Digital Library
Pyrazinacenes exhibit on-surface oxidation-state-dependent conformational and self-assembly behaviours
This article reports pyrazinacenes containing the dihydro-decaazapentacene and dihydro-octaazatetracene chromophores and compares their properties/functions as a model case at an oxidizing metal substrate.
Date:
March 10, 2021
Creator:
Miklík, David; Mousavi, S. Fatemeh; Burešová, Zuzana; Middleton, Anna; Matsushita, Yoshitaka; Labuta, J. et al.
Object Type:
Article
System:
The UNT Digital Library
Rational design of bifunctional conjugated microporous polymers
This article is a review discussing the rational design and synthesis of bifunctional conjugated microporous polymers (CMPs), summarizes their advanced applications, and concludes with the authors' perspectives on the research prospects of these materials.
Date:
July 22, 2021
Creator:
Song, Yanpei; Lan, Pui Ching; Martin, Kyle & Ma, Shengqian
Object Type:
Article
System:
The UNT Digital Library
Re-evaluation of rate constants for the reaction N2H4 (+ M) ⇄ NH2 + NH2 (+ M)
Article describes how rate constants for the dissociation/recombination reaction N2H4 (+ M) ⇄ NH2 + NH2 (+ M) are determined by a combination of quantum-chemical calculations and statistical unimolecular rate theory. Implications of the present re-evaluated rate constants for the modeling of high temperature ammonia oxidation kinetics are discussed, showing an only small influence of their precise values on the overall properties of the process.
Date:
October 4, 2023
Creator:
Cobos, Carlos J.; Glarborg, Peter; Marshall, Paul & Troe, Jürgen
Object Type:
Article
System:
The UNT Digital Library
Re-examination of the N2O+O reaction
This article is about how the reaction of N20 with O is a key step in consumption of nitrous oxide in thermal processes. In the present work ,the authors re-examined a wide range of experiments relevant for the N2O+O reaction through kinetic modeling, paying attention to the impact of artifacts such as impurities and surface reactions.
Date:
July 27, 2023
Creator:
Glarborg, Peter; Allingham, Johanne S.; Skov, Alexander B.; Hashemi, Hamid & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Reactions of hydrazine with the amidogen radical and atomic hydrogen
Article describes how the rate coefficient k1 for NH2 + N2H4 was measured to be (5.4 ± 0.4) × 10−14 cm3 molecule−1 s−1 at 296 K. The authors then describe how a combination of experiment and theory leads to a recommended rate coefficient for hydrogen abstraction of k1 = 6.3 × 10−23 T3.44 exp(+289 K/T) cm3 molecule−1 s−1.
Date:
June 7, 2023
Creator:
Gao, Yide; Alecu, I. M.; Hashemi, Hamid; Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Reactions of triosmium and triruthenium clusters with 2-ethynylpyridine: new modes for alkyne C–C bond coupling and C–H bond activation
Article investigates the reaction of the trimetallic clusters [H₂Os₃(CO)₁₀] and [Ru₃(CO)₁₀L₂] (L = CO, MeCN) with 2-ethynylpyridine.
Date:
August 19, 2020
Creator:
Richmond, Michael G.; Joy, Tuhinur R.; Roknuzzaman; Hossain, Emdad; Ghosh, Shishir; Tocher, Derek A. 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
Regulating C2H2/CO2 adsorption selectivity by electronic-state manipulation of iron in metal-organic frameworks
Article reports a metal electronic-state manipulation strategy to construct a pair of isostructural and interconvertible Fe-MOFs featuring open Fe centers with different electron densities for efficient C₂H₂/CO₂ separation. The authors show that the presence of Fe[II] centers with a medium-spin-state trail plays a crucial role in the enhanced C₂H₂ selective adsorption.
Date:
July 20, 2022
Creator:
Chen, Cheng-Xia; Pham, Tony; Tan, Kui; Krishna, Rajamani; Lan, Pui Ching; Wang, Longfei et al.
Object Type:
Article
System:
The UNT Digital Library
A Remarkable Difference in Pharmacokinetics of Fluorinated Versus Iodinated Photosensitizers Derived from Chlorophyll-a and a Direct Correlation between the Tumor Uptake and Anti-Cancer Activity
Article says that to investigate and compare the pharmacokinetic profile and anti-cancer activity of fluorinated and iodinated photosensitizers (PSs), the 3-(1′-(o-fluorobenzyloxy)ethyl pyropheophorbide and the corresponding meta-(m-) and para (p-) fluorinated analogs (methyl esters and carboxylic acids) were synthesized. According to the authors, the nature of the delivery vehicle and tumor types showed a significant difference in uptake and long-term cure by photodynamic therapy (PDT), especially in the iodinated PS.
Date:
April 27, 2023
Creator:
Pandurang, Taur Prakash; Cacaccio, Joseph; Durrani, Farukh A.; Dukh, Mykhaylo; Alsaleh, Ajyal Z.; Sajjad, Munawwar et al.
Object Type:
Article
System:
The UNT Digital Library
Review—Two Different Multiple Photosynthetic Reaction Centers Using Either Zinc Porphyrinic Oligopeptide-Fulleropyrrolidine or Free-Base Porphyrinic Polypeptide-Li+@C60 Supramolecular Complexes
Article presents an overview of two successful examples of photosynthetic reaction center models combined with light-capturing antenna chromophores. This article is part of the JSS Focus Issue on Porphyrins, Phthalocyanines, and Supramolecular Assemblies in Honor of Karl M. Kadish.
Date:
August 10, 2020
Creator:
D'Souza, Francis; Solladié, Nathalie; Fukuzumi, Shunichi; Ohkubo, Kei; Rein, Régis; Saito, Kenji et al.
Object Type:
Article
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