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Electrodeposition of Cu-Ni Composite Coatings
This book chapter reviews the electrodeposition of Cu-Ni incorporated with nano- to microparticles to produce metal matrix composites.
Date:
March 23, 2016
Creator:
Thurber, Casey; Mohamed, Adel M. A. & Golden, Teresa
Object Type:
Book Chapter
System:
The UNT Digital Library
Commentary on "Correlation of solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate versus dielectric constants of water + ethanol mixtures"
This article discusses the finding that Apelblat model equation coefficients are found to give calculated mole fractions that exceed unity for the solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate dissolved in binary aqueous-ethanol solvent mixtures.
Date:
May 19, 2017
Creator:
Acree, William E. (William Eugene) & Yang, Chunhui
Object Type:
Article
System:
The UNT Digital Library
Further Calculations on Solubility of 2-Chloro-3-(Trifluoromethyl)Pyridine in Ethanol + 1-Propanol Solvent Mixtures at Various Temperatures
This article reports on the reanalysis of reported calculations on solubility data of 2-chloro-3-(trifluoromethyl)pyridine in binary ethanol + 1-propanol solvent mixtures at various temperatures, and several additional points regarding the correlations.
Date:
May 25, 2017
Creator:
Jouyban, Abolghasem; Martínez, Fleming & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Computational investigation of O₂ diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O₂ transport
This article discusses the use of computational simulations to investigate possible migration pathways inside AlkB for O₂ molecules.
Date:
June 3, 2017
Creator:
Torabifard, Hedieh & Cisneros, Gerardo Andrés
Object Type:
Article
System:
The UNT Digital Library
Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?
This article examines experimental heats of formation and enthalpies obtained from G4 calculations to find that the resonance stabilization of the two unpaired electrons in triplet O₂, relative to the unpaired electrons in two hydroxyl radicals, amounts to 100 kcal/mol.
Date:
June 14, 2017
Creator:
Borden, Weston T.; Hoffmann, Roald; Stuyver, Thijs & Chen, Bo
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Experimental Measurements and Equilibrium Study of Functional D-Sorbitol in Good and Anti-Solvent Binary Mixtures”
This article provides a commentary on the published equation coefficients for mathematically describing the solubility behavior of D-sorbitol in binary acetonitrile + ethanol solvent mixtures using the modified Apelblat, Combined Nearly Ideal Binary Solvent/Redlich-Kister (CNIBS/R-K) and Jouyban-Acree models.
Date:
June 17, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Studies on Molar Volume, Dielectric Properties and Refractive Indices of Cyanex 923 + Benzene/Xylene at 300 K”
This article provides a commentary on Redlich-Kister equation coefficients for binary benzene + cyanex 923 and xylene + cyanex 923.
Date:
June 21, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals
This article presents the calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules using a common computer algorithm on the basis of a group-additivity method.
Date:
June 25, 2017
Creator:
Naef, Rudolf & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
The role of the 5f valence orbitals of early actinides in chemical bonding 5f valence orbiatls of early actinides in chemical bonding
This article illuminates the role of the 5f valence orbitals of uranium, neptunium and plutonium in chemical bonding using advanced spectroscopies.
Date:
July 6, 2017
Creator:
Vitova, T.; Pidchenko, I.; Fellhauer, D.; Bagus, Paul S.; Joly, Y.; Pruessmann, T. et al.
Object Type:
Article
System:
The UNT Digital Library
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
Date:
March 24, 2017
Creator:
Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Porphyrinoid rotaxanes: building a mechanical picket fence
This article describes the active template CuAAC synthesis of interlocked triazole functionalised porphyrinoids in excellent yield.
Date:
August 3, 2017
Creator:
Ngo, T. H.; Labuta, J.; Lim, G. N.; Webre, W. A.; D'Souza, Francis; Karr, P. A. et al.
Object Type:
Article
System:
The UNT Digital Library
Descriptors for Pentane-2,4-dione and Its Derivatives
This article uses equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives.
Date:
August 19, 2017
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Uncover the Effect of Solvent and Temperature on Solid-Liquid Equilibrium Behavior of L-Norvaline”
This article provides a commentary on several sets of reported curve-fit parameters for the Modified Apelblat model that do not correctly back-calculate the observed solubility behavior of L-norvaline in the binary aqueous-alcohol solvent mixtures.
Date:
September 18, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Experimental and Theoretical Studies of the Reactions of Ground-State Sulfur Atoms With Hydrogen and Deuterium
This article studies the gas-phase kinetics of S(³P) atoms with H₂ and D₂ via the laser flash photolysis--resonance fluorescence technique.
Date:
June 20, 2017
Creator:
Thompson, Kristopher; Gao, Yide; Marshall, Paul; Wang, Han; Zhou, Linsen; Li, Yongle et al.
Object Type:
Article
System:
The UNT Digital Library
An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library
This article presents the Automatic Anharmonic Phonon Library.
Date:
November 17, 2016
Creator:
Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten et al.
Object Type:
Article
System:
The UNT Digital Library
Determination of molar refractions and Abraham descriptors for tris(acetylacetonato)chromium(iii), tris(acetylacetonato)iron(iii) and tris(acetylacetonato)cobalt(iii)
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.
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Extended Hildebrand Approach: An Empirical Model for Solubility Prediction of Etodolac in 1,4-Dioxane and Water Mixtures”
This article provides a commentary on mathematical errors concerning the incorrect conversion of mass fraction to volume fraction concentrations of 1,4-dioxane, the incorrect conversion of mole fraction solubilities to molar solubilities of Etodolac, and the incorrect calculation of the ideal mole fraction solubility of Etodolac.
Date:
November 6, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K
This article describes the use of a gas chromatographic headspace analysis method to experimentally determine gas-to-liquid partition coefficients and infinite dilution activity coefficients for 29 liquid organic solutes dissolved in triethylene glycol at 298.15 K.
Date:
November 9, 2017
Creator:
Sedov, Igor A.; Magsumov, Timur I.; Hart, Erin; Ramirez, Ashley M.; Cheeran, Sarah; Barrera, Maribel et al.
Object Type:
Article
System:
The UNT Digital Library
Relative Rate Studies of the Reactions of Atomic Chlorine with Acetone and Cyclic Ketones
This article discusses the measurement of rate coefficients for CI atom reactions under ambient conditions with acetone and four cyclic ketones.
Date:
November 23, 2017
Creator:
Herath, Thushani N.; Orozco, Ivan & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
This article presents Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics.
Date:
November 24, 2017
Creator:
Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F. et al.
Object Type:
Article
System:
The UNT Digital Library
Self-Reporting Molecularly Imprinted Polymer for Label-Free Selective Electrochemical Sensing of p-synephrine†
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.
Date:
December 4, 2017
Creator:
Lach, Patrycja; Cieplak, Maciej; Sharma, Piyush S.; Sosnowska, Marta; D'Souza, Francis & Kutner, Wlodzimierz
Object Type:
Article
System:
The UNT Digital Library
Semi-Covalent Imprinting for Selective Protein Sensing at a Femtomolar Concentration Level
This abstract introduces the development of an inventive new technique for protein imprinting.
Date:
December 4, 2017
Creator:
Dabrowski, Marcin; Cieplak, Maciej; Sharma, Piyush S.; Borowicz, Pawel; Noworyta, K.; Kuhn, Alexander et al.
Object Type:
Article
System:
The UNT Digital Library
Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations
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.
Object Type:
Article
System:
The UNT Digital Library
Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass
This article investigates the thermal conversion of CH₃Cl.
Date:
November 8, 2017
Creator:
Singla, Mellika; Rasmussen, Morten Lund; Hashemi, Hamid; Wu, Hao; Glarborg, Peter; Pelucchi, Matteo et al.
Object Type:
Article
System:
The UNT Digital Library