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Descriptors for Cyclooctasulfur: Estimation of WaterâSolvent Partition Coefficients, Solubilities in Solvents, and Physicochemical Properties
This article uses literature data on the solubility of cyclooctasulfur in a number of solvents to drive Abraham descriptors for cyclooctasulfur.
Date:
May 21, 2018
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Partition of Neutral Molecules and Ions from Water to o-Nitrophenyl Octyl Ether and of Neutral Molecules from the Gas Phase to o-Nitrophenyl Octyl Ether
This article sets out an equation for partition of 87 neutral molecules from water to o-nitrophenyl octyl ether, NPOE, an equation for partition of the 87 neutral molecules and 21 ionic species from water to NPOE, and an equation for partition of 87 neutral molecules from the gas phase to NPOE.
Date:
February 16, 2018
Creator:
Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Liu, Xiangli
Object Type:
Article
System:
The UNT Digital Library
Comments Concerning âMeasurement of the Solubility of the Salt of 2-Mercaptobenzothiazole With Cyclohexylamine and Tert-Butylamine in Various Solvents at Low Temperatures: Models and Thermodynamic Parametersâ
This article identifies several errors in the published paper by Wongkaew and coworkers [Fluid Phase Equilibria 434 (2017) 141-151].
Date:
February 15, 2018
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Comments Concerning âSolubility and Dissolution Thermodynamic Properties of 1,6-Bis[3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl) Propionamido]Hexane in Pure Solvents and Binary Solvent Mixturesâ
This article comments on mathematical errors pertaining to published equation coefficients for the modified Apelblat and for the polynomial equation based on the Combined Jouyban-Acree and modified Apelblat models.
Date:
February 16, 2018
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Comments on "Solubility and Dissolution Thermodynamic Data of Cefpiramide in Pure Solvents and Binary Solvents"
Abstract: Errors are found in the mathematical correlation based on the combined Jouyban-Acree and Modified Apelblat model for describing the variation in the mole fraction solubility of cefpiramide with temperature and solvent composition for the binary aqueous-ethanol solvent system. The equation coefficents given by Tang and coworkers, when substituted into the model equation, do not yield the authors' calculated mole fraction solubilities of cefpiramide.
Date:
January 24, 2018
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Comments on âThermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 Ke363 Kâ
This article comments on activity coefficients based on a thermodynamic relationship that failed to properly take into account the solid phase transition that both caffeine and gallic acid exhibited prior to melting.
Date:
February 8, 2018
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme
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 â6000 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.
Date:
August 3, 2018
Creator:
Acree, William E. (William Eugene); Hille, Christoph; Ringe, Stefan; Deimel, Martin; Kunkel, Christian; Reuter, Karsten et al.
Object Type:
Article
System:
The UNT Digital Library
Improving Reliability and Failure Prevention in Automobile Microelectronics
Video from the Fall 2018 3 Minute Thesis (3MTÂź) Final Competition. In this video, Muthappan Asokan presents his research methods, findings, and its significance in non-technical language.
Date:
November 17, 2018
Creator:
Asokan, Muthappan
Object Type:
Video
System:
The UNT Digital Library
Rate CoeïŹcient Measurements and Theoretical Analysis of the OH + (E)âCFâCH==CHCFâ Reaction
Rate coeïŹcients, k, for the gas-phase reaction of the OH radical with (E)CF3CHîCHCF3 ((E)-1,1,1,4,4,4-hexaïŹuoro-2-butene, HFO-1336mzz(E)) were measured over a range of temperatures (211â374 K) and bath gas pressures (20â300 Torr; He, N2) using a pulsed laser photolysisâlaser-induced ïŹuorescence (PLPâLIF) technique. k1(T) was independent of pressure over this range of conditions with k1(296 K) = (1.31 ± 0.15) Ă 10â13 cm3 moleculeâ1 sâ1 and k1(T) = (6.94 ± 0.80) Ă 10â13exp[â(496 ± 10)/T] cm 3 moleculeâ1 sâ1, where the uncertainties are 2Ï, and the pre-exponential term includes estimated systematic error. Rate coeïŹcients for the OD reaction were also determined over a range of temperatures (262â374 K) at 100 Torr (He). The OD rate coeïŹcients were âŒ15% greater than the OH values and showed similar temperature dependent behavior with k2(T) = (7.52 ± 0.44) Ă 10â13exp[â(476 ± 20)/T] and k2(296 K) = (1.53 ± 0.15) Ă 10â13 cm3 moleculeâ1 sâ1. The rate coeïŹcients 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) Ă 10â13 cm3 moleculeâ1 sâ1, in agreement with the PLPâLIF results. In addition, the 296 K rate coeïŹcient for the O3 +( E)CF3CHîCHCF3 reaction âŠ
Date:
March 22, 2018
Creator:
Baasandorj, Munkhbayar; Marshall, Paul; Waterland, Robert L.; Ravishankara, A. R. & Burkholder, James B. (James Bart), 1954-
Object Type:
Article
System:
The UNT Digital Library
N-Doped graphene/Cââ covalent hybrid as a new material for energy harvesting applications
This article systematically investigates the degree of functionalization and the key structural features of the N-G/Cââ hybrid by a number of techniques including thermogravimetric analysis, X-ray photoelectron and Raman spectroscopies and transmission electron and atomic force microscopies.
Date:
August 26, 2018
Creator:
BarrejĂłn, Myriam; Arellano, Luis M.; Gobeze, Habtom B.; GĂłmez-Escalonilla, MarĂa J.; Fierro, Jose Luis G.; D'Souza, Francis et al.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hosâ(Co)â(PPhâ)â(ÎŒ-1,2-N,Cη-Âč,áŽÂč-CâHâNS)
This article investigates the site preference for ligand substitution in the benzothiazolate-bridged cluster HOsâ(CO)ââ(ÎŒ-1,2-N,Cη-Âč,áŽÂč-CâHâNS) using PPhâ.
Date:
September 12, 2018
Creator:
Begum, Shahin A.; Chowdhury, Md. Arshad H.; Ghosh, Shishir; Tocher, Derek A.; Richmond, Michael G.; Yang, Li et al.
Object Type:
Article
System:
The UNT Digital Library
Controlling Topological States in Topological/Normal Insulator Heterostructures
This article contains a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures.
Date:
November 26, 2018
Creator:
Costa, Marcio; Costa, AntoÌnio T.; Freitas, Walter A.; Schmidt, Tome M.; Buongiorno Nardelli, Marco & Fazzio, Adalberto
Object Type:
Article
System:
The UNT Digital Library
Pyrene Bearing Azo-Functionalized Porous Nanofibers for COâ Separation and Toxic Metal Cation Sensing
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.
Date:
August 6, 2018
Creator:
El-Kadri, Oussama M.; Tessema, Tsemre-Dingel; Almotawa, Ruaa M.; Arvapally, Ravi K.; Al-Sayah, Mohammad H.; Omary, Mohammad A. et al.
Object Type:
Article
System:
The UNT Digital Library
Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant
This article reports on the dynamics of E coli DNA polymerase III proofreading in the presence of its processivity factor, the ÎČâ-sliding clamp, at varying base pair termini using single-molecule FRET.
Date:
June 29, 2018
Creator:
Gahlon, Hailey L.; Walker, Alice R.; Cisneros, Gerardo Andrés; Lamers, Meindert H. & Rueda, David S.
Object Type:
Article
System:
The UNT Digital Library
Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand
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)~â (V·(TCNE)~â).
Date:
October 11, 2018
Creator:
Getmanenko, Yulia A.; Mullins, Christopher S.; Nesterov, Vladimir N.; Lake, Stephanie; Risko, Chad & Johnston-Halperin, Ezekiel
Object Type:
Article
System:
The UNT Digital Library
Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Feâ(CO)â(ÎșÂČ-dppn)(”-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene)
This article reports the preparation and characterisation of the simple dppn complex,[Fe2(CO)4(Îș2-dppn)(”-edt)], together with an investigation of its proton-reduction ability.
Date:
November 20, 2018
Creator:
Ghosh, Shishir; Rana, Shahed; Hollingsworth, Nathan; Richmond, Michael G.; Kabir, Shariff E. & Hogarth, Graeme
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
Crystal structure of bis(acetonitrile-đȘN)(4,4'-di-tert-butyl-2,2'-bipyridine-đȘÂČN,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)NNCCHâ)â](BFâ)â (dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine, CââHââNâ).
Date:
April 16, 2018
Creator:
Joseph, Chris; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type:
Article
System:
The UNT Digital Library
Crystal structure of bisÂ(acetoÂnitrile-ÎșN)(4,4âČ-di-tert-butyl-2,2âČ-biÂpyridine-Îș2N,NâČ)platinum(II) bisÂ(tetraÂfluoridoÂborate) packing as head-to-head dimers
Article discusses the crystal structure of a platinum(II) supraÂmolecular building block, [Pt(dbbpy)(NCCH3)2](BF4)2 (dbbpy = 4,4âČ-di-tert-butyl-2,2âČ-biÂpyridine, C18H24N2).
Date:
April 24, 2018
Creator:
Joseph, Chris; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide
Article discussing an investigation of the reaction of H + CSâ 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 290â300 K of 1.3 Ă 10â9 exp( â7.2 kJ mol â1 /RT) cm3 molecule â1 s â1. Uncertainties are discussed in the text.
Date:
July 7, 2018
Creator:
Kerr, Katherine E.; Gao, Yide & Marshall, Paul
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-KamiĆska, Agnieszka; Shao, Shuai; D'Souza, Francis & Noworyta, K.
Object Type:
Article
System:
The UNT Digital Library
Shining Light on Chitosan: A Review on the Usage of Chitosan for Photonics and Nanomaterials Research
This article highlights the different molecular-nano systems that are prepared or stabilized using the Chitosan polymer.
Date:
June 17, 2018
Creator:
Marpu, Sreekar & Benton, Erin N.
Object Type:
Article
System:
The UNT Digital Library
The CâHâ + NOâ Reaction: Implications for High Pressure Oxidation of CâHâ/NOx Mixtures
Article discussing an experimental and kinetic modeling study of the interaction between CâHâ and NOx under flow reactor conditions in the intermediate temperature range (600â900 K), high pressure (50â60 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 CâHâ.
Date:
July 25, 2018
Creator:
Marshall, Paul; Leung, Caroline; Lopez, Jorge Gimenez; Rasmussen, Christian T.; Hashemi, Hamid; Glarborg, Peter et al.
Object Type:
Article
System:
The UNT Digital Library
Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method
This article presents the calculation of the surface tension of ordinary organic and ionic liquids, based on a computer algorithm applying a refined group-additivity method.
Date:
April 16, 2018
Creator:
Naef, Rudolf
Object Type:
Article
System:
The UNT Digital Library