Latest content added for UNT Digital Library Searchhttps://digital2.library.unt.edu/search/?t=fulltext&fq=untl_institution%3AUNTCS&display=list2022-06-15T15:18:57-05:00UNT LibrariesThis is a custom feed for searching UNT Digital Library SearchGeneration of transgenic zebrafish with 2 populations of RFP- and GFP-labeled thrombocytes: analysis of their lipids2022-06-15T15:18:57-05:00https://digital.library.unt.edu/ark:/67531/metadc1944174/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944174/"><img alt="Generation of transgenic zebrafish with 2 populations of RFP- and GFP-labeled thrombocytes: analysis of their lipids" title="Generation of transgenic zebrafish with 2 populations of RFP- and GFP-labeled thrombocytes: analysis of their lipids" src="https://digital.library.unt.edu/ark:/67531/metadc1944174/thumbnail/"/></a></p><p>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.</p>AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids2022-06-15T15:18:18-05:00https://digital.library.unt.edu/ark:/67531/metadc1944161/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944161/"><img alt="AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids" title="AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids" src="https://digital.library.unt.edu/ark:/67531/metadc1944161/thumbnail/"/></a></p><p>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.</p>Revisiting surface core-level shifts for ionic compounds2022-06-15T15:18:08-05:00https://digital.library.unt.edu/ark:/67531/metadc1944158/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944158/"><img alt="Revisiting surface core-level shifts for ionic compounds" title="Revisiting surface core-level shifts for ionic compounds" src="https://digital.library.unt.edu/ark:/67531/metadc1944158/thumbnail/"/></a></p><p>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.</p>Atomic layer deposition of h-BN(0001) multilayers on Ni(111) and chemical vapor deposition of graphene on h-BN(0001)/Ni(111)2022-06-15T15:16:20-05:00https://digital.library.unt.edu/ark:/67531/metadc1944122/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944122/"><img alt="Atomic layer deposition of h-BN(0001) multilayers on Ni(111) and chemical vapor deposition of graphene on h-BN(0001)/Ni(111)" title="Atomic layer deposition of h-BN(0001) multilayers on Ni(111) and chemical vapor deposition of graphene on h-BN(0001)/Ni(111)" src="https://digital.library.unt.edu/ark:/67531/metadc1944122/thumbnail/"/></a></p><p>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 multilayer h-BN(0001) on Ni(111) and subsequent deposition of azimuthally-aligned multilayer graphene on h-BN(0001)/Ni(111) by chemical vapor deposition. Boron nitride ALD was accomplished with alternating cycles of BCl₃/NH₃ at a 600 K substrate temperature, and subsequent annealing in ultrahigh vacuum. Subsequent deposition of graphene was achieved by chemical vapor deposition using ethylene (CH₂CH₂) at 1000 K.</p>Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)2022-06-15T15:16:04-05:00https://digital.library.unt.edu/ark:/67531/metadc1944120/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944120/"><img alt="Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)" title="Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)" src="https://digital.library.unt.edu/ark:/67531/metadc1944120/thumbnail/"/></a></p><p>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.</p>Polarization in electrostatics and circuits: Computing and visualizing surface charge distributions2022-06-15T15:15:48-05:00https://digital.library.unt.edu/ark:/67531/metadc1944117/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944117/"><img alt="Polarization in electrostatics and circuits: Computing and visualizing surface charge distributions" title="Polarization in electrostatics and circuits: Computing and visualizing surface charge distributions" src="https://digital.library.unt.edu/ark:/67531/metadc1944117/thumbnail/"/></a></p><p>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.</p>Atomic layer deposition of BN as a novel capping barrier for B2O32022-06-15T15:15:39-05:00https://digital.library.unt.edu/ark:/67531/metadc1944116/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944116/"><img alt="Atomic layer deposition of BN as a novel capping barrier for B2O3" title="Atomic layer deposition of BN as a novel capping barrier for B2O3" src="https://digital.library.unt.edu/ark:/67531/metadc1944116/thumbnail/"/></a></p><p>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 applications.</p>Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme2022-06-15T15:14:45-05:00https://digital.library.unt.edu/ark:/67531/metadc1944110/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944110/"><img alt="Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme" title="Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme" src="https://digital.library.unt.edu/ark:/67531/metadc1944110/thumbnail/"/></a></p><p>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.</p>Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling2022-06-15T15:13:56-05:00https://digital.library.unt.edu/ark:/67531/metadc1944196/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944196/"><img alt="Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling" title="Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling" src="https://digital.library.unt.edu/ark:/67531/metadc1944196/thumbnail/"/></a></p><p>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.</p>Solvation Descriptors for Zwitterionic α-Aminoacids; Estimation of Water–Solvent Partition Coefficients, Solubilities, and Hydrogen-Bond Acidity and Hydrogen-Bond Basicity2022-06-15T15:13:00-05:00https://digital.library.unt.edu/ark:/67531/metadc1944173/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944173/"><img alt="Solvation Descriptors for Zwitterionic α-Aminoacids; Estimation of Water–Solvent Partition Coefficients, Solubilities, and Hydrogen-Bond Acidity and Hydrogen-Bond Basicity" title="Solvation Descriptors for Zwitterionic α-Aminoacids; Estimation of Water–Solvent Partition Coefficients, Solubilities, and Hydrogen-Bond Acidity and Hydrogen-Bond Basicity" src="https://digital.library.unt.edu/ark:/67531/metadc1944173/thumbnail/"/></a></p><p>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.</p>Investigation of the mechanical properties of Ni-B/hBN composite coatings electrodeposited in presence of CTAB as the surfactant2022-06-15T15:12:55-05:00https://digital.library.unt.edu/ark:/67531/metadc1944170/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944170/"><img alt="Investigation of the mechanical properties of Ni-B/hBN composite coatings electrodeposited in presence of CTAB as the surfactant" title="Investigation of the mechanical properties of Ni-B/hBN composite coatings electrodeposited in presence of CTAB as the surfactant" src="https://digital.library.unt.edu/ark:/67531/metadc1944170/thumbnail/"/></a></p><p>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.</p>Knock-on synthesis of tritopic calix[4]pyrrole host for enhanced anion interactions2022-06-15T15:11:24-05:00https://digital.library.unt.edu/ark:/67531/metadc1944141/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1944141/"><img alt="Knock-on synthesis of tritopic calix[4]pyrrole host for enhanced anion interactions" title="Knock-on synthesis of tritopic calix[4]pyrrole host for enhanced anion interactions" src="https://digital.library.unt.edu/ark:/67531/metadc1944141/thumbnail/"/></a></p><p>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.</p>Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction2020-08-03T15:07:04-05:00https://digital.library.unt.edu/ark:/67531/metadc1705508/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1705508/"><img alt="Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction" title="Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction" src="https://digital.library.unt.edu/ark:/67531/metadc1705508/thumbnail/"/></a></p><p>Article describes a study where various normalization techniques were investigated in order to improve the quantitative capabilities of direct analyte probed nanoextraction (DAPNe).</p>Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations2020-08-03T15:07:04-05:00https://digital.library.unt.edu/ark:/67531/metadc1705435/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1705435/"><img alt="Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations" title="Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations" src="https://digital.library.unt.edu/ark:/67531/metadc1705435/thumbnail/"/></a></p><p>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.</p>Occurrence of excited state charge separation in a N-doped graphene–perylenediimide hybrid formed via ‘click’ chemistry2020-08-03T15:07:04-05:00https://digital.library.unt.edu/ark:/67531/metadc1705457/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1705457/"><img alt="Occurrence of excited state charge separation in a N-doped graphene–perylenediimide hybrid formed via ‘click’ chemistry" title="Occurrence of excited state charge separation in a N-doped graphene–perylenediimide hybrid formed via ‘click’ chemistry" src="https://digital.library.unt.edu/ark:/67531/metadc1705457/thumbnail/"/></a></p><p>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.</p>Determination of molar refractions and Abraham descriptors for tris(acetylacetonato)chromium(iii), tris(acetylacetonato)iron(iii) and tris(acetylacetonato)cobalt(iii)2020-08-03T15:07:04-05:00https://digital.library.unt.edu/ark:/67531/metadc1705485/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1705485/"><img alt="Determination of molar refractions and Abraham descriptors for tris(acetylacetonato)chromium(iii), tris(acetylacetonato)iron(iii) and tris(acetylacetonato)cobalt(iii)" title="Determination of molar refractions and Abraham descriptors for tris(acetylacetonato)chromium(iii), tris(acetylacetonato)iron(iii) and tris(acetylacetonato)cobalt(iii)" src="https://digital.library.unt.edu/ark:/67531/metadc1705485/thumbnail/"/></a></p><p>Article describes study in which researchers determined molar refractions of tris(acetylacetonato)chromium(III), tris(acetylacetonato)iron(III) and tris(acetylacetonato)cobalt(III).</p>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)32020-08-03T15:07:04-05:00https://digital.library.unt.edu/ark:/67531/metadc1705423/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1705423/"><img alt="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" title="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" src="https://digital.library.unt.edu/ark:/67531/metadc1705423/thumbnail/"/></a></p><p>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.</p>Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings2020-08-03T15:07:04-05:00https://digital.library.unt.edu/ark:/67531/metadc1705425/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1705425/"><img alt="Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings" title="Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings" src="https://digital.library.unt.edu/ark:/67531/metadc1705425/thumbnail/"/></a></p><p>Article presents a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding.</p>Apparent Specific Volumes of Sucrose in Different Aqueous Cosolvent Mixtures at 298.2 K2020-08-03T15:07:04-05:00https://digital.library.unt.edu/ark:/67531/metadc1705532/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1705532/"><img alt="Apparent Specific Volumes of Sucrose in Different Aqueous Cosolvent Mixtures at 298.2 K" title="Apparent Specific Volumes of Sucrose in Different Aqueous Cosolvent Mixtures at 298.2 K" src="https://digital.library.unt.edu/ark:/67531/metadc1705532/thumbnail/"/></a></p><p>This article explores research to determine the apparent specific volume of sucrose by measuring the density of sucrose in {cosolvent + water} mixtures at 298.2 K. The study finds that a mean apparent specific volume value of 0.632 cm³.g⁻¹ for sucrose in different aqueous-cosolvent mixtures could be adequate for practical purposes in pharmaceutical industries.</p>Limiting Diffusion Coefficients for Ions and Nonelectrolytes in Solvents Water, Methanol, Ethanol, Propan-1-ol, Butan-1-ol, Octan-1-ol, Propanone and Acetonitrile at 298 K, Analyzed Using Abraham Descriptors2020-06-16T10:27:33-05:00https://digital.library.unt.edu/ark:/67531/metadc1703581/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1703581/"><img alt="Limiting Diffusion Coefficients for Ions and Nonelectrolytes in Solvents Water, Methanol, Ethanol, Propan-1-ol, Butan-1-ol, Octan-1-ol, Propanone and Acetonitrile at 298 K, Analyzed Using Abraham Descriptors" title="Limiting Diffusion Coefficients for Ions and Nonelectrolytes in Solvents Water, Methanol, Ethanol, Propan-1-ol, Butan-1-ol, Octan-1-ol, Propanone and Acetonitrile at 298 K, Analyzed Using Abraham Descriptors" src="https://digital.library.unt.edu/ark:/67531/metadc1703581/thumbnail/"/></a></p><p>Article describes study demonstrating that solute hydrogen bond acidity, solute hydrogen bond basicity and solute volume all lower the diffusion constants of ions and nonelectrolytes in the various solvents studied.</p>Surface Activation and Pretreatments for Biocompatible Metals and Alloys Used in Biomedical Applications2020-06-16T10:27:33-05:00https://digital.library.unt.edu/ark:/67531/metadc1703598/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1703598/"><img alt="Surface Activation and Pretreatments for Biocompatible Metals and Alloys Used in Biomedical Applications" title="Surface Activation and Pretreatments for Biocompatible Metals and Alloys Used in Biomedical Applications" src="https://digital.library.unt.edu/ark:/67531/metadc1703598/thumbnail/"/></a></p><p>Article describes the main surface activation and pretreatment techniques for substrates such as titanium and its alloys, stainless steel, magnesium alloys, and CoCrMo alloys.</p>Nanoextraction Coupled to Liquid Chromatography Mass Spectrometry Delivers Improved Spatially Resolved Analysis2020-06-16T10:27:33-05:00https://digital.library.unt.edu/ark:/67531/metadc1703656/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1703656/"><img alt="Nanoextraction Coupled to Liquid Chromatography Mass Spectrometry Delivers Improved Spatially Resolved Analysis" title="Nanoextraction Coupled to Liquid Chromatography Mass Spectrometry Delivers Improved Spatially Resolved Analysis" src="https://digital.library.unt.edu/ark:/67531/metadc1703656/thumbnail/"/></a></p><p>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.</p>Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds2020-06-16T10:27:33-05:00https://digital.library.unt.edu/ark:/67531/metadc1703640/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1703640/"><img alt="Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds" title="Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds" src="https://digital.library.unt.edu/ark:/67531/metadc1703640/thumbnail/"/></a></p><p>Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.</p>Promoting bioanalytical concepts in genetics: A TATA box molecularly imprinted polymer as a small isolated fragment of the DNA damage repairing system2020-06-16T10:27:33-05:00https://digital.library.unt.edu/ark:/67531/metadc1703663/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1703663/"><img alt="Promoting bioanalytical concepts in genetics: A TATA box molecularly imprinted polymer as a small isolated fragment of the DNA damage repairing system" title="Promoting bioanalytical concepts in genetics: A TATA box molecularly imprinted polymer as a small isolated fragment of the DNA damage repairing system" src="https://digital.library.unt.edu/ark:/67531/metadc1703663/thumbnail/"/></a></p><p>Article describes study which demonstrates that a new, stable, artificial TATA (T — thymine, A — adenine) box is recognized by amino acids recognizing the natural TATA box.</p>Coordination corrected ab initio formation enthalpies2020-06-16T10:27:33-05:00https://digital.library.unt.edu/ark:/67531/metadc1703645/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1703645/"><img alt="Coordination corrected ab initio formation enthalpies" title="Coordination corrected ab initio formation enthalpies" src="https://digital.library.unt.edu/ark:/67531/metadc1703645/thumbnail/"/></a></p><p>Article proposes the “coordination corrected enthalpies” method (CCE), based on the number of nearest neighbor cation–anion bonds, and also capable of correcting relative stability of polymorphs.</p>Comments on “What if Cocrystallization Fails for Neutral Molecules? Screening Offered Eutectics as Alternate Pharmaceutical Materials: Leflunomide-A Case Study”2020-06-16T10:27:33-05:00https://digital.library.unt.edu/ark:/67531/metadc1703648/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1703648/"><img alt="Comments on “What if Cocrystallization Fails for Neutral Molecules? Screening Offered Eutectics as Alternate Pharmaceutical Materials: Leflunomide-A Case Study”" title="Comments on “What if Cocrystallization Fails for Neutral Molecules? Screening Offered Eutectics as Alternate Pharmaceutical Materials: Leflunomide-A Case Study”" src="https://digital.library.unt.edu/ark:/67531/metadc1703648/thumbnail/"/></a></p><p>Features commentary on the previously published article "What if Cocrystallization Fails for Neutral Molecules? Screening Offered Eutectics as Alternate Pharmaceutical Materials: Leflunomide-A Case Study”</p>Self-Reporting Molecularly Imprinted Polymer for Label-Free Selective Electrochemical Sensing of p-synephrine†2020-05-11T15:41:16-05:00https://digital.library.unt.edu/ark:/67531/metadc1638253/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1638253/"><img alt="Self-Reporting Molecularly Imprinted Polymer for Label-Free Selective Electrochemical Sensing of p-synephrine†" title="Self-Reporting Molecularly Imprinted Polymer for Label-Free Selective Electrochemical Sensing of p-synephrine†" src="https://digital.library.unt.edu/ark:/67531/metadc1638253/thumbnail/"/></a></p><p>This article is taken from the Proceedings of the 5th International Symposium on Sensor Science (I3S 2017). Molecularly imprinted polymers (MIPs) can be used in applications in selective chemosensing.</p>Semi-Covalent Imprinting for Selective Protein Sensing at a Femtomolar Concentration Level2020-05-11T15:41:16-05:00https://digital.library.unt.edu/ark:/67531/metadc1638163/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1638163/"><img alt="Semi-Covalent Imprinting for Selective Protein Sensing at a Femtomolar Concentration Level" title="Semi-Covalent Imprinting for Selective Protein Sensing at a Femtomolar Concentration Level" src="https://digital.library.unt.edu/ark:/67531/metadc1638163/thumbnail/"/></a></p><p>This abstract introduces the development of an inventive new technique for protein imprinting.</p>Structure and Electronic Properties of InSb Nanowires Grown in Flexible Polycarbonate Membranes2020-05-11T15:41:16-05:00https://digital.library.unt.edu/ark:/67531/metadc1638275/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1638275/"><img alt="Structure and Electronic Properties of InSb Nanowires Grown in Flexible Polycarbonate Membranes" title="Structure and Electronic Properties of InSb Nanowires Grown in Flexible Polycarbonate Membranes" src="https://digital.library.unt.edu/ark:/67531/metadc1638275/thumbnail/"/></a></p><p>The article explores the various factors that affect nucleation and nanowire growth. A dense array of vertically aligned indium antimonide (InSb) nanowires with high aspect ratio were grown in the pores of a track-etched polycarbonate membrane via a one-step electrochemical method.</p>Multimodal switching of a redox-active macrocycle2020-03-03T22:24:12-06:00https://digital.library.unt.edu/ark:/67531/metadc1616567/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1616567/"><img alt="Multimodal switching of a redox-active macrocycle" title="Multimodal switching of a redox-active macrocycle" src="https://digital.library.unt.edu/ark:/67531/metadc1616567/thumbnail/"/></a></p><p>This article looks at molecules that can exist in multiple states with the possibility of toggling between those states based on different stimuli. They have potential for use in molecular switching or sensing applications. The coupling of two different oxidation states with two different charge-transfer states within one macrocyclic scaffold delivers up to five different optical outputs. This molecular switching manifold exploits intramolecular coupling of multiple redox active substituents within a single molecule.</p>Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction2019-08-27T14:15:33-05:00https://digital.library.unt.edu/ark:/67531/metadc1533636/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1533636/"><img alt="Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction" title="Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction" src="https://digital.library.unt.edu/ark:/67531/metadc1533636/thumbnail/"/></a></p><p>Rate coefficients, k, for the gas-phase reaction of the OH radical with (E)CF3CHCHCF3 ((E)-1,1,1,4,4,4-hexafluoro-2-butene, HFO-1336mzz(E)) were measured over a range of temperatures (211−374 K) and bath gas pressures (20−300 Torr; He, N2) using a pulsed laser photolysis−laser-induced fluorescence (PLP−LIF) technique. k1(T) was independent of pressure over this range of conditions with k1(296 K) = (1.31 ± 0.15) × 10−13 cm3 molecule−1 s−1 and k1(T) = (6.94 ± 0.80) × 10−13exp[−(496 ± 10)/T] cm 3 molecule−1 s−1, where the uncertainties are 2σ, and the pre-exponential term includes estimated systematic error. Rate coefficients for the OD reaction were also determined over a range of temperatures (262−374 K) at 100 Torr (He). The OD rate coefficients were ∼15% greater than the OH values and showed similar temperature dependent behavior with k2(T) = (7.52 ± 0.44) × 10−13exp[−(476 ± 20)/T] and k2(296 K) = (1.53 ± 0.15) × 10−13 cm3 molecule−1 s−1. The rate coefficients for reaction 1 were also measured using a relative rate technique between 296 and 375 K with k1(296 K) measured to be (1.22 ± 0.1) × 10−13 cm3 molecule−1 s−1, in agreement with the PLP−LIF results. In addition, the 296 K rate coefficient for the O3 +( E)CF3CHCHCF3 reaction was determined to be <5.2 × 10−22 cm3 molecule−1 s−1. A theoretical computational analysis is presented to interpret the observed positive temperature dependence for the addition reaction and the significant decrease in OH reactivity compared to the (Z)-CF3CHCHCF3 stereoisomer reaction. The estimated atmospheric lifetime of (E)-CF3CH CHCF3, due to loss by reaction with OH, is estimated to be ∼90 days, while the actual lifetime will depend on the location and season of its emission. Infrared absorption spectra of (E)-CF3CHCHCF3 were measured and used to estimate the 100 year time horizon global warming potentials (GWP) of 32 (atmospherically well-mixed) and 14 (lifetime-adjusted).</p>The C₂H₂ + NO₂ Reaction: Implications for High Pressure Oxidation of C₂H₂/NOx Mixtures2019-08-14T12:12:31-05:00https://digital.library.unt.edu/ark:/67531/metadc1531975/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1531975/"><img alt="The C₂H₂ + NO₂ Reaction: Implications for High Pressure Oxidation of C₂H₂/NOx Mixtures" title="The C₂H₂ + NO₂ Reaction: Implications for High Pressure Oxidation of C₂H₂/NOx Mixtures" src="https://digital.library.unt.edu/ark:/67531/metadc1531975/thumbnail/"/></a></p><p>Article discussing an experimental and kinetic modeling study of the interaction between C₂H₂ and NOx under flow reactor conditions in the intermediate temperature range (600–900 K), high pressure (50–60 bar), and for stoichiometries ranging from reducing to strongly oxidizing. The results show that presence of NOx serves both to sensitize and inhibit oxidation of C₂H₂.</p>Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide2019-08-14T12:12:31-05:00https://digital.library.unt.edu/ark:/67531/metadc1531971/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1531971/"><img alt="Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide" title="Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide" src="https://digital.library.unt.edu/ark:/67531/metadc1531971/thumbnail/"/></a></p><p>Article discussing an investigation of the reaction of H + CS₂ products. The reaction was found to be pressure dependent and in the fall-off region or near the low pressure limit. Transition state theory yields an estimate for the high-pressure limit of addition over 290–300 K of 1.3 × 10−9 exp( −7.2 kJ mol −1 /RT) cm3 molecule −1 s −1. Uncertainties are discussed in the text.</p>Further Analysis on Solubility Measurement and Thermodynamic Modeling of Benzoic Acid in Monosolvents and Binary Mixtures2019-08-14T12:12:31-05:00https://digital.library.unt.edu/ark:/67531/metadc1531980/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1531980/"><img alt="Further Analysis on Solubility Measurement and Thermodynamic Modeling of Benzoic Acid in Monosolvents and Binary Mixtures" title="Further Analysis on Solubility Measurement and Thermodynamic Modeling of Benzoic Acid in Monosolvents and Binary Mixtures" src="https://digital.library.unt.edu/ark:/67531/metadc1531980/thumbnail/"/></a></p><p>Article discussing further analyses of the recent report (by Sandeepa et al.) on the solubility of benzoic acid in six monosolvents (i.e. tributyl phosphate, diacetone alcohol, methyl-n-propyl ketone, methyl acetate, amyl acetate, and isooctane) and five binary systems (i.e. ethanol + hexane, isopropyl alcohol + hexane and chloroform + hexane, acetone + hexane, and acetone + water) along with some numerical analyses. The reported calculations have been reanalyzed based on combined nearly ideal binary solvent/Redlich-Kister, the modified Wilson model, general single model, Jouyban–Acree model and Jouyban–Acree–van’t Hoff model. The investigated models provide good estimation of the solubility behavior of benzoic acid in the binary solvent mixtures at various temperatures.</p>Facile Photochemical Syntheses of Conjoined Nanotwin Gold-Silver Particles within a Biologically-Benign Chitosan Polymer2019-04-25T21:08:58-05:00https://digital.library.unt.edu/ark:/67531/metadc1475622/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1475622/"><img alt="Facile Photochemical Syntheses of Conjoined Nanotwin Gold-Silver Particles within a Biologically-Benign Chitosan Polymer" title="Facile Photochemical Syntheses of Conjoined Nanotwin Gold-Silver Particles within a Biologically-Benign Chitosan Polymer" src="https://digital.library.unt.edu/ark:/67531/metadc1475622/thumbnail/"/></a></p><p>This article developed a simple photochemical method for making conjoined bi-metallic gold-silver (Au/Ag) nanotwins, a new breed of nanoparticles.</p>Improving Reliability and Failure Prevention in Automobile Microelectronics2019-03-15T11:51:16-05:00https://digital.library.unt.edu/ark:/67531/metadc1459157/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1459157/"><img alt="Improving Reliability and Failure Prevention in Automobile Microelectronics" title="Improving Reliability and Failure Prevention in Automobile Microelectronics" src="https://digital.library.unt.edu/ark:/67531/metadc1459157/thumbnail/"/></a></p><p>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.</p>Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene)2019-02-19T20:29:26-06:00https://digital.library.unt.edu/ark:/67531/metadc1453743/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1453743/"><img alt="Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene)" title="Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene)" src="https://digital.library.unt.edu/ark:/67531/metadc1453743/thumbnail/"/></a></p><p>This article reports the preparation and characterisation of the simple dppn complex,[Fe2(CO)4(κ2-dppn)(µ-edt)], together with an investigation of its proton-reduction ability.</p>Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant2019-01-12T17:20:31-06:00https://digital.library.unt.edu/ark:/67531/metadc1404216/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1404216/"><img alt="Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant" title="Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant" src="https://digital.library.unt.edu/ark:/67531/metadc1404216/thumbnail/"/></a></p><p>This article reports on the dynamics of E coli DNA polymerase III proofreading in the presence of its processivity factor, the β₂-sliding clamp, at varying base pair termini using single-molecule FRET.</p>Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery2019-01-12T17:20:31-06:00https://digital.library.unt.edu/ark:/67531/metadc1404239/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1404239/"><img alt="Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery" title="Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery" src="https://digital.library.unt.edu/ark:/67531/metadc1404239/thumbnail/"/></a></p><p>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.</p>Triplet electron transfer and spin polarization in a palladium porphyrin–fullerene conjugate2019-01-12T17:20:31-06:00https://digital.library.unt.edu/ark:/67531/metadc1404224/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1404224/"><img alt="Triplet electron transfer and spin polarization in a palladium porphyrin–fullerene conjugate" title="Triplet electron transfer and spin polarization in a palladium porphyrin–fullerene conjugate" src="https://digital.library.unt.edu/ark:/67531/metadc1404224/thumbnail/"/></a></p><p>This article uses Transient electron paramagnetic resonance (TREPR) spectroscopy to investigate the pathway and
dynamics of electron transfer in a palladium porphyrin–fullerene donor–acceptor conjugate.</p>Pyrene Bearing Azo-Functionalized Porous Nanofibers for CO₂ Separation and Toxic Metal Cation Sensing2019-01-12T17:20:31-06:00https://digital.library.unt.edu/ark:/67531/metadc1404220/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1404220/"><img alt="Pyrene Bearing Azo-Functionalized Porous Nanofibers for CO₂ Separation and Toxic Metal Cation Sensing" title="Pyrene Bearing Azo-Functionalized Porous Nanofibers for CO₂ Separation and Toxic Metal Cation Sensing" src="https://digital.library.unt.edu/ark:/67531/metadc1404220/thumbnail/"/></a></p><p>This article describes the construction of a novel luminescent azo-linked polymer from 1,3,6,8-tetra(4--aminophenyl)pyrene using a copper(I)-catalyzed oxidative homocoupling reaction.</p>Controlling Topological States in Topological/Normal Insulator Heterostructures2019-01-12T17:20:31-06:00https://digital.library.unt.edu/ark:/67531/metadc1404246/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1404246/"><img alt="Controlling Topological States in Topological/Normal Insulator Heterostructures" title="Controlling Topological States in Topological/Normal Insulator Heterostructures" src="https://digital.library.unt.edu/ark:/67531/metadc1404246/thumbnail/"/></a></p><p>This article contains a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures.</p>N-Doped graphene/C₆₀ covalent hybrid as a new material for energy harvesting applications2019-01-12T17:20:31-06:00https://digital.library.unt.edu/ark:/67531/metadc1404205/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1404205/"><img alt="N-Doped graphene/C₆₀ covalent hybrid as a new material for energy harvesting applications" title="N-Doped graphene/C₆₀ covalent hybrid as a new material for energy harvesting applications" src="https://digital.library.unt.edu/ark:/67531/metadc1404205/thumbnail/"/></a></p><p>This article systematically investigates the degree of functionalization and the key structural features of the N-G/C₆₀ hybrid by a number of techniques including thermogravimetric analysis, X-ray photoelectron and Raman spectroscopies and transmission electron and atomic force microscopies.</p>Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS)2018-11-28T17:21:18-06:00https://digital.library.unt.edu/ark:/67531/metadc1390618/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1390618/"><img alt="Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS)" title="Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS)" src="https://digital.library.unt.edu/ark:/67531/metadc1390618/thumbnail/"/></a></p><p>This article investigates the site preference for ligand substitution in the benzothiazolate-bridged cluster HOs₃(CO)₁₀(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS) using PPh₃.</p>Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand2018-11-28T17:21:18-06:00https://digital.library.unt.edu/ark:/67531/metadc1390621/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1390621/"><img alt="Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand" title="Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand" src="https://digital.library.unt.edu/ark:/67531/metadc1390621/thumbnail/"/></a></p><p>This article presents the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature TC of ~110 K, a coercive field of ~5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)~₂ (V·(TCNE)~₂).</p>Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]2018-11-28T17:21:18-06:00https://digital.library.unt.edu/ark:/67531/metadc1390642/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1390642/"><img alt="Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]" title="Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]" src="https://digital.library.unt.edu/ark:/67531/metadc1390642/thumbnail/"/></a></p><p>This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.</p>Determination of Asymmetric Dimethylarginine by Using Organic Semiconductor-Based Molecularly Imprinted Polymer Film2018-09-24T13:56:26-05:00https://digital.library.unt.edu/ark:/67531/metadc1248361/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1248361/"><img alt="Determination of Asymmetric Dimethylarginine by Using Organic Semiconductor-Based Molecularly Imprinted Polymer Film" title="Determination of Asymmetric Dimethylarginine by Using Organic Semiconductor-Based Molecularly Imprinted Polymer Film" src="https://digital.library.unt.edu/ark:/67531/metadc1248361/thumbnail/"/></a></p><p>This article describes simple, fast and cheap procedure of Asymmetric dimethylarginine (ADMA) determination using a new chemosensor with an artificial recognition unit.</p>Shining Light on Chitosan: A Review on the Usage of Chitosan for Photonics and Nanomaterials Research2018-06-26T21:56:53-05:00https://digital.library.unt.edu/ark:/67531/metadc1181176/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1181176/"><img alt="Shining Light on Chitosan: A Review on the Usage of Chitosan for Photonics and Nanomaterials Research" title="Shining Light on Chitosan: A Review on the Usage of Chitosan for Photonics and Nanomaterials Research" src="https://digital.library.unt.edu/ark:/67531/metadc1181176/thumbnail/"/></a></p><p>This article highlights the different molecular-nano systems that are prepared or stabilized using the Chitosan polymer.</p>Solubility and Apparent Specific Volume of Sucrose in Some Aqueous Polyethylene Glycol Mixtures at 298.2 K2018-06-26T21:56:53-05:00https://digital.library.unt.edu/ark:/67531/metadc1181165/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1181165/"><img alt="Solubility and Apparent Specific Volume of Sucrose in Some Aqueous Polyethylene Glycol Mixtures at 298.2 K" title="Solubility and Apparent Specific Volume of Sucrose in Some Aqueous Polyethylene Glycol Mixtures at 298.2 K" src="https://digital.library.unt.edu/ark:/67531/metadc1181165/thumbnail/"/></a></p><p>This article determines and correlates the equilibrium solubility of sucrose in {PEG 200 (or 400) + water} mixtures at 298.2 K.</p>Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass2018-06-15T22:41:44-05:00https://digital.library.unt.edu/ark:/67531/metadc1164551/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc1164551/"><img alt="Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass" title="Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass" src="https://digital.library.unt.edu/ark:/67531/metadc1164551/thumbnail/"/></a></p><p>This article investigates the thermal conversion of CH₃Cl.</p>