Resource Type
Collection
Degree Department
58 Matching Results
Results open in a new window/tab.
Results:
1 - 24 of
58
next
Descriptors for the Prediction of Partition Coefficients and Solubilities of Organophosphorus Compounds
This article discusses the determination of Abraham descriptors for several series of organophosphorus compounds.
Date:
December 19, 2011
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Comments on “What if Cocrystallization Fails for Neutral Molecules? Screening Offered Eutectics as Alternate Pharmaceutical Materials: Leflunomide-A Case Study”
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”
Date:
December 2019
Creator:
Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type:
Article
System:
The UNT Digital Library
Comment on "Measurement and correlation of the solubility of p-coumaric acid in nine pure and water + ethanol mixed solvents at temperatures from 293.15 to 333.15 K"
This article provides comments on the article "Measurement and correlation of the solubility of p-coumaric acid in nine pure and water + ethanol mixed solvents at temperatures from 293.15 to 333.15 K" published in the Journal of Chemical and Engineering Data in 2016.
Date:
December 7, 2016
Creator:
Acree, William E. (William Eugene); Barrera, Maribel & Abraham, M. H. (Michael H.)
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 ≈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.
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
Comments Concerning "Fluorescent Probe Studies on the Microstructure of Polystyrene-Poly (vinylpyridine) Diblock Copolymer Film"
This article provides comments on "Fluorescent Probe Studies on the Microstructure of Polystyrene-Poly (vinylpyridine) Diblock Copolymer Film," published in 'Macromolecules,' 1992.
Date:
December 1993
Creator:
Acree, William E. (William Eugene); Tucker, Sheryl A. (Sheryl Ann) & Wilkins, Denise C.
Object Type:
Article
System:
The UNT Digital Library
A Europium-Based Optical Sensor for the Detection of Carbon Dioxide and Its Application for a Fermentation Reaction
Article discusses a new europium-based complex, K[Eu(hfa)4] with hfa = hexafluoroacetylacetonate is synthesized and its structure confirmed via X-ray crystallography. Based on the data collected, a highly stable, brightly red-emissive Eu(III) complex with the ability to differentiate concentrations of CO2 in solution is hereby developed and characterized with benefits for various CO2 sensing applications.
Date:
December 21, 2022
Creator:
Benton, Erin N.; Rajitha Perera, Nawagamu A. K.; Nesterov, Vladimir N.; Perera, Wijayantha; Omary, Mohammad A. & Marpu, Sreekar
Object Type:
Article
System:
The UNT Digital Library
Excited State Charge Separation in Solution and in Electropolymerized Films of Terthiophene-Fullerene Dyad and Phenothiazine-Terthiophene-Fullerene Triad
This article reports synthesis, X-ray structure and excited state events occurring in a terthiophene-C₆₀ dyad (TT-C₆₀), and a phenothiazine-terthiophene-C₆₀ triad (PTZ-TT-C₆₀).
Date:
December 23, 2016
Creator:
Bodenstedt, Kurt; Lim, G. N.; Vdouychenko, Mark; Estrada, Tania; Subbaiyan, Navaneetha K.; Nesterov, Vladimir N. et al.
Object Type:
Article
System:
The UNT Digital Library
Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands
Article discussing the redox activation of alkene ligands in platinum complexes with non-innocent ligands.
Date:
December 19, 2009
Creator:
Boyer, Julie L.; Cundari, Thomas R., 1964-; DeYonker, Nathan J.; Rauchfuss, Thomas B. & Wilson, Scott R.
Object Type:
Article
System:
The UNT Digital Library
The chemical coupling between moist CO oxidation and gas-phase potassium sulfation
Article discusses how the chemical coupling between moist CO oxidation and transformation of gaseous potassium salts (KCl or KOH) in the presence and absence of SO2 was investigated experimentally and through chemical kinetic modeling. Analysis of the calculations indicates that sulfation pathways in the model involving KOSO3 contribute to the overprediction, but both the thermodynamic properties and rate constants in the model involve significant uncertainties and more work is required to resolve the discrepancy.
Date:
December 15, 2022
Creator:
Chanpirak, Arphaphon; Hashemi, Hamid; Frandsen, Flemming; Wu, Hao; Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
An experimental and chemical kinetic modeling study of the role of potassium in the moist oxidation of CO
Article investigates the effect of KCl on moist CO oxidation in a laminar flow quartz reactor. Experiments were conducted in the absence of O2 (gasification), as well as under reducing and fuel-lean conditions, in the temperature range 873–1573 K, and the results were interpreted in terms of a chemical kinetic model.
Date:
December 9, 2022
Creator:
Chanpirak, Arphaphon; Wu, Hao; Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Methane Activation by Group IVB Imido Complexes
Article discussing an ab initio study of methane activation by group IVB imido complexes.
Date:
December 1992
Creator:
Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
[Review] Chemistry of Advanced Materials: An Overview
This article reviews the book "Chemistry of Advanced Materials: An Overview," edited by Leonard V. Interrante and Mark J. Hampden-Smith.
Date:
December 29, 1998
Creator:
Cundari, Thomas R., 1964-
Object Type:
Review
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
Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO₂ Binding Sites in Proteins
This article describes the extraction of three-dimensional functional group patterns responsible for binding CO₂ from the few protein-CO₂ complexes that have been characterized by X-ray crystallography.
Date:
December 4, 2009
Creator:
Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity
Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.
Date:
December 20, 2011
Creator:
Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
Object Type:
Article
System:
The UNT Digital Library
Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO2 and HS + O2
Article on the characterization of reaction pathways on the potential energy surfaces for H + SO2 and HS + O2.
Date:
December 7, 1999
Creator:
Goumri, Abdellatif; Rocha, John-David Ray; Laakso, Dianna; Smith, C. E. & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Computational studies of the potential energy surface for O(¹D) + H₂S: Characterization of pathways involving H₂SO, HOSH, and H₂OS
Article on computational studies of the potential energy surface for O(¹D) + H₂S and the characterization of pathways involving H₂SO, HOSH, and H₂OS.
Date:
December 1, 1994
Creator:
Goumri, Abdellatif; Rocha, John-David Ray; Laakso, Dianna; Smith, C. E. & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Molecularly Imprinted Polymer Based Extended-Gate Field-Effect Transistor Chemosensors for Phenylalanine Enantioselective Sensing
This article discusses the design and synthesis of molecularly imprinted polymers, guided by DFT calculations.
Date:
December 15, 2016
Creator:
Iskierko, Z.; Checinska, A.; Sharma, Piyush S.; Golebiewska, K.; Noworyta, K.; Borowicz, Pawet et al.
Object Type:
Article
System:
The UNT Digital Library
On the mechanism for plasma hydrogenation of graphene
This article discusses the mechanism for plasma hydrogenation of graphene.
Date:
December 6, 2010
Creator:
Jones, Jason D.; Hoffmann, William D.; Jesseph, Aaron V.; Morris, Christopher; Verbeck, Guido F. & Pérez, José M.
Object Type:
Article
System:
The UNT Digital Library
Prediction of drug solubility in ethanol-ethyl acetate mixtures at various temperatures using the Jouyban-Acree model
Article on the prediction of drug solubility in ethanol-ethyl acetate mixtures at various temperatures using the Jouyban-Acree model.
Date:
December 26, 2007
Creator:
Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Models to Predict Solubility in Ternary Solvents Based on Sub-binary Experimental Data
Article on models to predict solubility in ternary solvents based on sub-binary experimental data.
Date:
December 2000
Creator:
Jouyban, Abolghasem; Clark, Brian J. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Correlation of surface tension of mixed solvents with solvent composition
Article on the correlation of surface tension of mixed solvents with solvent composition.
Date:
December 1, 2004
Creator:
Jouyban, Abolghasem; Fathi-Azarbayjani, Anahita; Barzegar-Jalali, Mohammad & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Solubility Prediction of Pyrene in Non-Aqueous Solvent Mixtures Using Jouyban-Acree Model
Article on the solubility prediction of pyrene in non-aqueous solvent mixtures using the Jouyban-Acree model.
Date:
December 20, 2006
Creator:
Jouyban, Abolghasem; Khoubnasabjafari, Maryam & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Investigation of the mechanical properties of Ni-B/hBN composite coatings electrodeposited in presence of CTAB as the surfactant
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
Object Type:
Article
System:
The UNT Digital Library