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CAS: Highly Interacting Panchromatic Push-Pull Systems: Symmetry Breaking and Quantum Coherence in Electron Transfer
Data management plan for the grant, "CAS: Highly Interacting Panchromatic Push-Pull Systems: Symmetry Breaking and Quantum Coherence in Electron Transfer."
Date:
2024-04-01/2027-03-31
Creator:
Wang, Hong
Object Type:
Text
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
Molecular Simulation Strategies for Understanding the Degradation Mechanisms of Acrylic Polymers
Article describes how acrylic polymers, commonly used in paints, can degrade over time by several different chemical and physical mechanisms, depending on structure and exposure conditions. In this work, the authors studied the effects of different degradation mechanisms and agents on properties of acrylic polymers found in artists’ acrylic paints for the first time using atomistic molecular dynamics simulations.
Date:
April 19, 2023
Creator:
Iscen, Aysenur; Forero-Martinez, Nancy C.; Valsson, Omar & Kremer, Kurt
Object Type:
Article
System:
The UNT Digital Library
Installation of synergistic binding sites onto porous organic polymers for efficient removal of perfluorooctanoic acid
Article reports a strategy to construct highly efficient perfluorooctanoic acid (PFOA) adsorbents by installing synergistic electrostatic/hydrophobic sites onto porous organic polymers (POPs).
Date:
April 19, 2022
Creator:
Liu, Xiongli; Zhu, Changjia; Yin, Jun; Li, Jixin; Zhang, Zhiyuan; Li, Jinli et al.
Object Type:
Article
System:
The UNT Digital Library
Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies
This article builds on a previous study [Kashefolgheta et al., J. Chem. Theory. Comput., 2020, 16, 7556–7580] by extending the comparison to five additional force fields, GROMOS-54A7, GROMOS-ATB, OPLS-LBCC, AMBER-GAFF2, and OpenFF.
Date:
April 30, 2021
Creator:
Kashefolgheta, Sadra; Wang, Shuzhe; Acree, William E. (William Eugene) & Hünenberger, Philippe H.
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
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
Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature
This article shows a connection between spin Hall effect and HOTIs using a combination of ab initio calculations and tight-binding modeling. The model demonstrates how a non-zero bulk midgap spin Hall conductivity (SHC) emerges within the HOTI phase. This work guides novel experimental and theoretical advances towards higher-order topological insulator realization and applications.
Date:
April 12, 2021
Creator:
Costa, Marcio; Mera Acosta, Carlos; Padilha, Antonio C.M.; Cerasoli, Frank T.; Buongiorno Nardelli, Marco & Fazzio, Adalberto
Object Type:
Article
System:
The UNT Digital Library
Acetaldehyde oxidation at elevated pressure
A detailed chemical kinetic model for oxidation of CH3CHO at intermediate to high temperature and elevated pressure has been developed and evaluated by comparing predictions to novel high-pressure flow reactor experiments as well as shock tube ignition delay measurements and jet-stirred reactor data from literature. The flow reactor experiments were conducted with a slightly lean CH3CHO/O2 mixture highly diluted in N2 at 600–900 K and pressures of 25 and 100 bar. This is the accepted manuscript version of the published article.
Date:
April 10, 2021
Creator:
Hashemi, Hamid; Christensen, Jakob M.; Marshall, Paul & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Experimental and kinetic modeling study of oxidation of acetonitrile
Article asserts that oxidation of acetonitrile has been studied in a flow reactor in the absence and presence of nitric oxide. A detailed chemical kinetic model for oxidation of acetonitrile was developed, based on a critical evaluation of data from literature. This is the accepted manuscript version of the published article.
Date:
April 10, 2021
Creator:
Alzueta, María U.; Guerrero, Marta; Millera, Angela; Marshall, Paul & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Triplet photosensitizer-nanotube conjugates: synthesis, characterization and photochemistry of charge stabilizing, palladium porphyrin/carbon nanotube conjugates
Author Manuscript version of an article investigating the ability of a triplet photosensitizer to generate long-lived charge separated states, in contrast to traditionally used singlet photosensitizers, in covalently functionalized single-walled carbon nanotube hybrids.
Date:
April 21, 2020
Creator:
Arellano, Luis M.; Gobeze, Habtom B.; Gómez-Escalonilla, María J.; Fierro, Jose Luis G.; D'Souza, Francis & Langa, Fernando
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
Facile Photochemical Syntheses of Conjoined Nanotwin Gold-Silver Particles within a Biologically-Benign Chitosan Polymer
This article developed a simple photochemical method for making conjoined bi-metallic gold-silver (Au/Ag) nanotwins, a new breed of nanoparticles.
Date:
March 6, 2019
Creator:
Korir, Daniel K.; Gwalani, Bharat; Joseph, Abel; Kamras, Brian; Arvapally, Ravi K.; Omary, Mohammad A. et al.
Object Type:
Article
System:
The UNT Digital Library
Crystal structure of bis(acetonitrile-κN)(4,4′-di-tert-butyl-2,2′-bipyridine-κ2N,N′)platinum(II) bis(tetrafluoridoborate) packing as head-to-head dimers
Article discusses the crystal structure of a platinum(II) supramolecular building block, [Pt(dbbpy)(NCCH3)2](BF4)2 (dbbpy = 4,4′-di-tert-butyl-2,2′-bipyridine, C18H24N2).
Date:
April 24, 2018
Creator:
Joseph, Chris; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type:
Article
System:
The UNT Digital Library
Crystal structure of bis(acetonitrile-𝖪N)(4,4'-di-tert-butyl-2,2'-bipyridine-𝖪²N,N')platinum(II) bis(tetra-fluoridoborate) packing as head-to-head dimers
This article describes the crystal structure of a platinum(II) supramolecular building block, [Pt-(dbbpy)NNCCH₃)₂](BF₄)₂ (dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine, C₁₈H₂₄N₂).
Date:
April 16, 2018
Creator:
Joseph, Chris; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type:
Article
System:
The UNT Digital Library
Direct Graphene Growth on Metal Oxides by Molecular Epitaxy
Patent relating to the controlled, layer-by-layer growth of graphene on a useful, magnetizable/and or insulating substrate using molecular beam epitaxy (MBE).
Date:
June 13, 2013
Creator:
Kelber, Jeffry A.
Object Type:
Patent
System:
The UNT Digital Library
Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙
This article reports a negative ion photoelectron spectroscopy (NIPES) and ab initio study of the recently synthesized planar aromatic inorganic ion P₂N₃⁻, to investigate the electronic structures of P₂N₃⁻ and its neutral P₂N₃˙ radical.
Date:
April 5, 2016
Creator:
Hou, Gao-Lei; Chen, Bo; Transue, Wesley J.; Hrovat, David A.; Cummins, Christopher C.; Borden, Weston T. et al.
Object Type:
Article
System:
The UNT Digital Library
Deduction of physiochemical properties from solubilities: 2,4-dihydroxybenzophenone, biotin, and caprolactam as examples
Article discussing the deduction of physiochemical properties from solubilities and 2,4-dihydroxybenzophenone, biotin, and caprolactam as examples.
Date:
April 15, 2015
Creator:
Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Brumfield, Michela; Hart, Erin; Pipersburgh, Lila; Mateja, Katherine et al.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol
Article on experimental and computational studies of the kinetics of the reaction of atomic hydrogen with methanethiol.
Date:
April 14, 2015
Creator:
Kerr, Katherine E.; Alecu, I. M.; Thompson, Kristopher; Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
IUPAC-NIST Solubility Data Series. 102. Solubility of Nonsteroidal Anti-inflammatory Drugs (NSAIDs) in Neat Organic Solvents and Organic Solvent Mixtures
Article on the solubility of nonsteroidal anti-inflammatory drugs (NSAIDs) in neat organic solvents and organic solvent mixtures.
Date:
April 25, 2014
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Synthesis and Characterization of Dimethylbis(2-pyridyl)borate Nickel(II) Complexes: Unimolecular Square-Planar to Square-Planar Rotation around Nickel(II)
This article reports the synthesis, characterization, and solution dynamics of the novel nickel(II) complexes (dimethylbis(2-pyridyl)borate)(triphenylphosphine)nickel(II) chloride (4) and (dimethylbis(2-pyridyl)borate)nickel(II) acetylacetonate (6).
Date:
April 7, 2014
Creator:
Celaje, Jeff A.; Pennington-Boggio, Megan K.; Flaig, Robinson W.; Richmond, Michael G. & Williams, Travis J.
Object Type:
Article
System:
The UNT Digital Library
Investigation of Structural and Optical Properties of Ag Nanoclusters Formed in Si(100) After Multiple Implantations of Low Energies Ag Ions and Post-Thermal Annealing at a Temperature Below the Ag-Si Eutectic Point
This paper investigates the synthesis of Ag NCs in Si(100) substrate by implanting multiple energies and fluences of Ag ions and subsequent thermal annealing.
Date:
April 2, 2014
Creator:
Dhoubhadel, Mangal; Rout, Bibhudutta; Lakshantha, Wickramaarachchige J.; Das, Sushanta K.; D'Souza, Francis; Glass, Gary A. et al.
Object Type:
Paper
System:
The UNT Digital Library
Graphene Formation on Dielectrics and Electronic Devices Formed Therefrom
Patent relating to graphene formation on dielectrics and electronic devices formed therefrom.
Date:
December 29, 2010
Creator:
Kelber, Jeffry A.; Gaddam, Sneha Sen & Bjelkevig, Cameron L.
Object Type:
Patent
System:
The UNT Digital Library
Oxidation of Reduced Sulfur Species: Carbonyl Sulfide
Article on the oxidation of reduced sulfur species and carbonyl sulfide.
Date:
April 25, 2013
Creator:
Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library