UNT Scholarly Works - 372 Matching Results

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Generation of transgenic zebrafish with 2 populations of RFP- and GFP-labeled thrombocytes: analysis of their lipids

Description: Article analyzing the lipids in transgenic zebrafish. Separating RFP+ and GFP+ thrombocytes from the GloFli fish developed here led to the analysis of their lipid composition.DiI-labeled liposomes with similar PE and PC concentrations found in RFP+ thrombocytes explained DiI labeling of thrombocytes.
Date: May 3, 2019
Creator: Fallatah, Weam; De Silva, Imesha W.; Verbeck, Guido F. & Jagadeeswaran, Pudur
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Partner: UNT College of Science
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AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Description: 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.
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Partner: UNT College of Science
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Revisiting surface core-level shifts for ionic compounds

Description: 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.
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Partner: UNT College of Science
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Atomic layer deposition of h-BN(0001) multilayers on Ni(111) and chemical vapor deposition of graphene on h-BN(0001)/Ni(111)

Description: Article studying atomic layer deposition. In situ direct, epitaxial growth of multilayers of hexagonal boron nitride (h-BN) and graphene without physical transfer is of significant interest for the scalable production of graphene/h-BN heterostructures for device applications. Deposition on magnetic substrates is of particular interest for spin tunneling applications. X-ray photoelectron spectroscopy and low energy electron diffraction demonstrate epitaxial atomic-layer deposition (ALD) of multi… more
Date: September 17, 2019
Creator: Kelber, Jeffry A.; Jones, Jessica; Pilli, Aparna; Lee, Veronica; Beatty, John; Beauclair, Brock et al.
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Partner: UNT College of Science
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Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)

Description: 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 re… more
Date: August 9, 2019
Creator: Mahler, Andrew; Determan, John J. & Wilson, Angela K.
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Partner: UNT College of Science
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Polarization in electrostatics and circuits: Computing and visualizing surface charge distributions

Description: 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: April 19, 2019
Creator: Chabay, Ruth & Sherwood, Bruce
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Partner: UNT College of Science
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Atomic layer deposition of BN as a novel capping barrier for B2O3

Description: Article demonstrating in situ deposition of BN by sequential BCl₃/NH₃ reactions at 600 K on two different oxidized boron substrates: (a) B₂O₃ deposited using BCl₃/H₂O ALD on Si at 300 K (“B₂O₃/Si”) and (b) a boron-silicon oxide formed by sequential BCl₃/O₂ reactions at 650 K on SiO₂ followed by annealing to 1000 K (“B-Si-oxide”). The data presented demonstrates that ultrathin BN films deposited by BCl₃/NH₃ ALD are promising candidates for passivation of boron oxide used in shallow doping applic… more
Date: June 5, 2019
Creator: Kelber, Jeffry A.; Pilli, Aparna; Jones, Jessica; Chugh, Natasha; Pasquale, Frank & LaVoie, Adrien
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Partner: UNT College of Science
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Mechanism for etching of exfoliated graphene on substrates by low-energy electron irradiation from helium plasma electron sources

Description: Article investigating the mechanism for etching of exfoliated graphene multilayers on SiO₂ by low-energy (50 eV) electron irradiation using He plasma systems for electron sources.
Date: February 26, 2019
Creator: Femi-Oyetoro, John D.; Yao, Kevin; Tang, Runtian; Ecton, Philip A.; Roccapriore, Kevin M.; Mhlanga, Ashley et al.
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Partner: University of North Texas
open access

Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme

Description: 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 … more
Date: December 5, 2018
Creator: Acree, William E. (William Eugene); Hille, Christoph; Ringe, Stefan; Deimel, Martin; Kunkel, Christian; Reuter, Karsten et al.
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Partner: UNT College of Science
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Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling

Description: 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: December 1, 2019
Creator: Poudel, Yuba; Sławińska, Jagoda; Gopal, Priya; Seetharaman, Sairaman; Hennighausen, Zachariah; Kar, Swastik et al.
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Partner: UNT College of Science
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Solvation Descriptors for Zwitterionic α-Aminoacids; Estimation of Water–Solvent Partition Coefficients, Solubilities, and Hydrogen-Bond Acidity and Hydrogen-Bond Basicity

Description: This article uses the literature data on solubilities and water–solvent partition coefficients to obtain properties or “Absolv descriptors” for zwitterionic α-aminoacids: glycine, α-alanine (α-aminopropanoic acid), α-aminobutanoic acid, norvaline (α-aminopentanoic acid), norleucine (α-aminohexanoic acid), valine (α-amino-3-methylbutanoic acid), leucine (α-amino-4-methylpentanoic acid), and α-phenylalanine.
Date: February 8, 2019
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
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Partner: UNT College of Science
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Investigation of the mechanical properties of Ni-B/hBN composite coatings electrodeposited in presence of CTAB as the surfactant

Description: Article investigating the effect of hexadecyltrimethylammonium bromide (CTAB) concentration on the galvanostatic electrodeposition of Ni-B matrix nano hexagonal boron nitride (hBN) reinforced composite coatings.
Date: December 6, 2019
Creator: Karahan, İsmail H. & Tozar, Ali
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Partner: UNT College of Science
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Knock-on synthesis of tritopic calix[4]pyrrole host for enhanced anion interactions

Description: 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.
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Partner: UNT College of Science
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An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar

Description: Article exploring experiments on hydrogen sulfide oxidation that were conducted in O₂/N₂ at high pressure (30 and 100 bar) under oxidizing and stoichiometric conditions.
Date: November 9, 2016
Creator: Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt; Zou, Chun; Haynes, Brian S.; Marshall, Paul et al.
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Partner: UNT College of Arts and Sciences
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Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure

Description: Article describing a detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure that was developed and evaluated experimentally.
Date: August 29, 2016
Creator: Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Hashemi, Hamid; Alzueta, María U.; Gao, Yide; Marshall, Paul et al.
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Partner: UNT College of Arts and Sciences
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Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction

Description: 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.
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Partner: UNT College of Science
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Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

Description: Article provides a detailed description of the crystal structure of (3E,5E)-3,5-bis­­[4-(di­ethyl­aza­nium­yl)benzyl­­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate
Date: November 21, 2015
Creator: Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N. & Shulaev, Vladimir
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Partner: UNT College of Arts and Sciences
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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

Description: 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.
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Partner: UNT College of Arts and Sciences
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Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations

Description: Article describes study where researchers used single-molecule florescence resonance energy transfer (smFRET) experiments, classical molecular dynamics simulations, and nucleotide incorporation assays to investigate the mechanism by which the model Y-family polymerase, Dpo4, bypasses a (+)-cis-Benzo[a]pyrene (B[a]P)-N 2-dG adduct in DNA.
Date: December 12, 2017
Creator: Liyanage, Pramodha S.; Walker, Alice R.; Brenlla, Alfonso; Cisneros, Gerardo Andrés; Romano, Louis J. & Rueda, David S.
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Partner: UNT College of Science
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Occurrence of excited state charge separation in a N-doped graphene–perylenediimide hybrid formed via ‘click’ chemistry

Description: Article describes study in which researchers, using click chemistry, synthesized a donor–acceptor hybrid comprised of N-doped graphene and perylenediimide (PDI), a well-known electron-accepting photosensitizer.
Date: August 30, 2019
Creator: Gobeze, Habtom B.; Arellano, Luis M.; Gutiérrez-Vílchez, Ana María; Gómez-Escalonilla, María J.; Sastre-Santos, Ángela; Fernández-Lázaro, Fernando et al.
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Partner: UNT College of Science
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Determination of molar refractions and Abraham descriptors for tris(acetylacetonato)chromium(iii), tris(acetylacetonato)iron(iii) and tris(acetylacetonato)cobalt(iii)

Description: Article describes study in which researchers determined molar refractions of tris(acetylacetonato)chromium(III), tris(acetylacetonato)iron(III) and tris(acetylacetonato)cobalt(III).
Date: October 23, 2017
Creator: Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Fucaloro, Anthony F. & Zanella, Andrew W.
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Partner: UNT College of Science
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New molecular architectures containing low-valent cluster centres with di- and trimetalated 2-vinylpyrazine ligands: synthesis and molecular structures of Ru5(CO)15(μ5-C4H2N2CH[double bond, length as m-dash]CH)(μ-H)2 and Ru8(CO)24(μ7-C4H2N2CH[double bond, length as m-dash]C)(μ-H)3

Description: Article details the reaction of Ru3(CO)12 with 2-vinylpyrazine, the aim of which was to synthesize clusters in which all of the donor atoms of the 2-vinylpyrazine ligand participate in bonding to the cluster core.
Date: July 4, 2019
Creator: Hossain, Md. Monir; Akter, Nahid; Ghosh, Shishir; Nesterov, Vladimir N.; Richmond, Michael G.; Hogarth, Graeme et al.
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Partner: UNT College of Science
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Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

Description: Article presents a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding.
Date: June 11, 2019
Creator: Loco, Daniele; Lagardère, Louis; Cisneros, Gerardo Andrés; Scalmani, Giovanni; Frisch, Michael; Lipparini, Filippo et al.
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Partner: UNT College of Science
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