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222 Matching Results
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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.
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
Polarization in electrostatics and circuits: Computing and visualizing surface charge distributions
Article describing an algorithm or computing the detailed surface charge distributions in equilibrium electrostatic situations and in steady-state DC circuits, and discuss the results of the computations of surface charge distributions for several systems.
Date:
December 14, 2018
Creator:
Chabay, Ruth & Sherwood, Bruce
Object Type:
Article
System:
The UNT Digital Library
Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction
Article describes a study where various normalization techniques were investigated in order to improve the quantitative capabilities of direct analyte probed nanoextraction (DAPNe).
Date:
September 27, 2018
Creator:
de Jesus, Janella; Bunch, Josephine; Verbeck, Guido F.; Webb, Roger P.; Costa, Catia; Goodwin, Richard J. A. et al.
Object Type:
Article
System:
The UNT Digital Library
Nanoextraction Coupled to Liquid Chromatography Mass Spectrometry Delivers Improved Spatially Resolved Analysis
Article describes a study which demonstrates that it is possible to significantly improve the repeatability of the direct analyte-probed nanoextraction (DAPNe) technique by incorporating a liquid chromatography separation step.
Date:
November 20, 2019
Creator:
Lewis, Holly-May; Webb, Roger P.; Verbeck, Guido F.; Bunch, Josephine; de Jesus, Janella; Costa, Catia et al.
Object Type:
Article
System:
The UNT Digital Library
Biosynthesis of 6-Hydroxymellein Requires a Collaborating Polyketide Synthase-like Enzyme
This article investigates a new architecture for iterative Type I polyketide synthases (PKS) from fungi.
Date:
May 10, 2021
Creator:
Kahlert, Lukas; Villanueva, Miranda; Cox, Russell J. & Skellam, Elizabeth
Object Type:
Article
System:
The UNT Digital Library
Assembling Artificial Photosynthetic Models in Water Using β-Cyclodextrin-Conjugated Phthalocyanines as Building Blocks
Article describes how two water-soluble zinc(II) phthalocyanines substituted with two or four permethylated β-cyclodextrin (β-CD) moieties at the α positions have been utilized as building blocks for the construction of artificial photosynthetic models in water. The hydrophilic and bulky β-CD moieties not only can increase the water solubility of the phthalocyanine core and prevent its stacking in water but can also bind with a tetrasulfonated zinc(II) porphyrin (ZnTPPS) and/or sodium 2-anthraquinonesulfonate (AQ) in water through host–guest interactions.
Date:
March 29, 2023
Creator:
Chen, Xiao-Fei; Gobeze, Habtom B.; D'Souza, Francis & Ng, Dennis K. P.
Object Type:
Article
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.
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
Early Oxidative Transformations During the Biosynthesis of Terrein and Related Natural Products
This article combines heterologous expression and in vitro studies to show that the flavin-dependent monooxygenase (FMO) TerC catalyzes the initial oxidative decarboxylation of 6-HM. The results demonstrate that the biosynthetic pathways of terrein and related(polychlorinated) congeners diverge after oxidative decarboxylation of the lactone precursor that is catalyzed by a conserved FMO and further indicate that early dehydration of the side chain is an essential step.
Date:
June 11, 2021
Creator:
Kahlert, Lukas; Bernardi, Darlon; Hauser, Maurice; Lóca, Laura P.; Berlinck, Roberto G. S.; Skellam, Elizabeth et al.
Object Type:
Article
System:
The UNT Digital Library
Excited State Charge Separation in an Azobenzene-Bridged Perylenediimide Dimer – Effect of Photochemical Trans-Cis Isomerization
Article demonstrating photoinduced charge transfer and separation events in a newly synthesized azobenzene-bridged perylenediimide-dimer (PDI-dimer). Results offer key insights on the role of the azobenzene bridge and the dimer geometry in governing the excited state charge transfer and separation in symmetrically linked PDI dimer.
Date:
September 20, 2021
Creator:
Zink-Lorre, Nathalie; Seetharaman, Sairaman; Gutiérrez-Moreno, David; Fernández-Lázaro, Fernando; Karr, Paul A. & D'Souza, Francis
Object Type:
Article
System:
The UNT Digital Library
Chemical and Genetic Studies on the Formation of Pyrrolones During the Biosynthesis of Cytochalasans
This article investigates the role of the highly conserved α,β-hydrolase enzymes PyiE and ORFZ during the biosynthesis of pyrichalasin H and the ACE1 metabolite, respectively, using gene knockout and complementation techniques. Taken together the results suggest that the α,β-hydrolase enzymes are essential for first ring cyclisation, but the precise nature of the intermediates remains to be determined.
Date:
November 4, 2020
Creator:
Zhang, Haili; Hantke, Verena; Bruhnke, Pia; Skellam, Elizabeth & Cox, Russell J.
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
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
Advanced modeling of materials with PAOFLOW 2.0: New features and software design
This article describes the recent re-design of the code and the new features and improvements in performance of PAOFLOW, a software tool that constructs tight-binding Hamiltonians from self-consistent electronic wavefunctions by projecting onto a set of atomic orbitals.
Date:
September 2, 2021
Creator:
Cesaroli, Frank T.; Supka, Andrew; Jayaraj, Anooja; Costa, Marcio; Siloi, Ilaria; Sławińska, Jagoda et al.
Object Type:
Article
System:
The UNT Digital Library
Biomimics of [FeFe]-hydrogenases incorporating redox-active ligands: synthesis, redox properties and spectroelectrochemistry of diiron-dithiolate complexes with ferrocenyl-diphosphines as Fe4S4 surrogates
Article prepares and characterizes a small series of new [FeFe]-ase biomimics which contain a ferrocenyl diphosphine as a surrogate for the Fe₄S₄ moiety in the H-cluster of the enzyme. Mechanistic details of both proton reduction and H₂ oxidation have been studied by DFT allowing speculative reaction schemes to be developed.
Date:
June 6, 2022
Creator:
Orton, Georgia R. F.; Ghosh, Shishir; Alker, Lucy; Sarker, Jagodish C.; Pugh, David; Richmond, Michael G. et al.
Object Type:
Article
System:
The UNT Digital Library
Knock-on synthesis of tritopic calix[4]pyrrole host for enhanced anion interactions
Author Manuscript version of an article reporting interactions of anionic guests with a tritopic peripherally functionalized conjugated calix[4]pyrrole host (1) prepared using a regioselective synthetic method.
Date:
June 4, 2019
Creator:
Webre, Whitney A.; D'Souza, Francis; Chahal, Mandeep K.; Labuta, Jan; Březina, Václav; Karr, Paul A. et al.
Object Type:
Article
System:
The UNT Digital Library
Electrocatalytic proton-reduction behaviour of telluride-capped triiron clusters: tuning of overpotentials and stabilization of redox states relative to lighter chalcogenide analogues
Article investigating the utility of the non-biological element tellurium as a replacement for the widely biologically-utilized lighter chalcogenides sulfur and selenium in the realm of proton-reduction catalysis.
Date:
May 14, 2020
Creator:
Hrovat, David A.; Richmond, Michael G.; Rahaman, Ahibur; Lisensky, George C.; Browder-Long, Jess; Nordlander, Ebbe et al.
Object Type:
Article
System:
The UNT Digital Library
Asymmetric hydrogenation of an α-unsaturated carboxylic acid catalyzed by intact chiral transition metal carbonyl clusters – diastereomeric control of enantioselectivity
Article presenting research where twenty clusters of the general formula [(μ-H)₂Ru₃(μ₃-S)(CO)₇(μ-P–P*)] (P–P* = chiral diphosphine of the ferrocene-based Walphos or Josiphos families) have been synthesised and characterised.
Date:
February 27, 2020
Creator:
Richmond, Michael G.; Abdel-Magied, Ahmed F.; Theibich, Yusuf; Singh, Amrendra K.; Rahaman, Ahibur; Doverbratt, Isa et al.
Object Type:
Article
System:
The UNT Digital Library
Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery
This article uses molecular dynamics simulations and experimental point mutations to probe the role of S-loop residues in tertiary structure, substrate binding, and allosteric communication.
Date:
November 29, 2018
Creator:
Ingle, Brandall L.; Shrestha, Bibesh; De Jesus, Margarita C.; Conrad-Webb, Heather M.; Anderson, Mary E. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Bifunctional activation of methane by bioinspired transition metal complexes. A simple methane protease model
Article modeling Metal-based bifunctional methane activators using density functional theory. The research yields insight into possible avenues for bio-inspired methane activators.
Date:
February 15, 2021
Creator:
Anderson, Mary E.; Marks, Michael B. & Cundari, Thomas R., 1964-
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
Electropolymerizable meso-Tetrakis Biphenyl-Bis(bithiophene) Zinc Porphyrin: Ground and Excited State Properties in Solution and in Films with Axially Coordinated C60
Article presenting research where an electropolymerizable zinc porphyrin carrying eight entities of peripheral bithiophene, 4 was newly designed and synthesized.
Date:
July 9, 2020
Creator:
Ganesan, Ashwin; Shao, Shuai; Seetharaman, Sairaman; Perera, Wijayantha A. & D'Souza, Francis
Object Type:
Article
System:
The UNT Digital Library
Determination of Asymmetric Dimethylarginine by Using Organic Semiconductor-Based Molecularly Imprinted Polymer Film
This article describes simple, fast and cheap procedure of Asymmetric dimethylarginine (ADMA) determination using a new chemosensor with an artificial recognition unit.
Date:
May 17, 2018
Creator:
Malyshev, Valerii; Michota-Kamińska, Agnieszka; Shao, Shuai; D'Souza, Francis & Noworyta, K.
Object Type:
Article
System:
The UNT Digital Library