Resource Type
Collection
Degree Department
Month
Language
86 Matching Results
Results open in a new window/tab.
Results:
1 - 24 of
86
next
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
Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties
Article using literature solubilities to obtain properties or descriptors of melatonin.
Date:
January 27, 2022
Creator:
Liu, Xiangli; Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
This article discusses potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size.
Date:
January 29, 2013
Creator:
Goerigk, Lars; Karton, Amir; Martin, Jan M. L. & Radom, Leo
Object Type:
Article
System:
The UNT Digital Library
Analysis of the Fe 2p XPS for hematite 𝛂 Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings
Article analyzes the origins of the complex Fe 2p X-Ray Photoelectron Spectra (XPS) of hematite (α-Fe₂O₃) and is related to the character of the bonding in this compound. This analysis provides a new and novel view of the reasons for XPS binding energies (BEs) and BE shifts, which deepens the current understanding and interpretation of the physical and chemical significance of the XPS. This article is part of the JCP Special Topic on Oxide Chemistry and Catalysis.
Date:
January 2, 2020
Creator:
Bagus, Paul S.; Nelin, Connie J.; Brundle, C. R.; Lahiri, N.; Ilton, Eugene S. & Rosso, Kevin M.
Object Type:
Article
System:
The UNT Digital Library
Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules
Article on the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules.
Date:
January 19, 2008
Creator:
DeYonker, Nathan J.; Mintz, Benjamin; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions
Article discussing research on arylpalladium phosphonate complexes as reactive intermediates in phosphorus-carbon bond forming reactions.
Date:
January 21, 2009
Creator:
Kohler, Mark C.; Grimes, Thomas V.; Wang, Xiaoping; Cundari, Thomas R., 1964- & Stockland, Robert A., Jr.
Object Type:
Article
System:
The UNT Digital Library
The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)
Article discussing research on the butterfly dimer [(ᵗBu₃SiO)Cr]₂(μ-OSiᵗBu₃)₂ and its oxidative cleavage to (ᵗBu₃SiO)₂Cr(=N-N=CPh₂)₂ and (ᵗBu₃SiO)₂Cr=N(2,6-Ph₂-C₆H₃).
Date:
January 12, 2006
Creator:
Sydora, Orson L.; Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Calculation of a Methane C-H Oxidative Addition Trajectory: Comparison to Experiment and Methane Activation by High-Valent Complexes
Article discussing research on the calculation of methane C-H oxidative addition trajectory and a comparison to experiment and methane activation by high-valent complexes.
Date:
January 1994
Creator:
Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation
This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation.
Date:
January 19, 2002
Creator:
Cundari, Thomas R., 1964-; Klinckman, Thomas R. & Wolczanski, Peter T.
Object Type:
Article
System:
The UNT Digital Library
Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study
Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.
Date:
January 10, 2007
Creator:
Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd
Object Type:
Article
System:
The UNT Digital Library
Comment on "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata"
This article gives comment to a previous article published in 'Molecular Pharmaceuticals' titled, "Structural Determinants of Drug Partitioning in Surrogates of Phosphatidylcholine Bilayer Strata."
Date:
January 13, 2015
Creator:
Acree, William E. (William Eugene); Brumfield, Michela & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Commentary on "Solubility and solution thermodynamics of cetilistat in water and (acetone, isopropyl alcohol, acetonitrile) binary solvent mixtures"
This article reanalyzes experimental solubility data reported in the recent paper "Solubility and solution thermodynamics of cetilistat in water and (acetone, isopropyl alcohol, acetonitrile) binary solvent mixtures" in the Journal of Molecular Liquids.
Date:
January 17, 2017
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
Comparison of Analytical Methods: Direct Emission versus First-Derivative Fluorometric Methods for Quinine Determination in Tonic Waters
Article on a comparison of analytical methods and a direct emission versus first-derivative fluorometric methods for quinine determination in tonic waters.
Date:
January 1, 1999
Creator:
Pandey, Siddharth; Borders, Tammie L.; Hernández, Carmen E.; Roy, Lindsay Elizabeth; Reddy, Gaddum D.; Martinez, Geo L. et al.
Object Type:
Article
System:
The UNT Digital Library
Composition of Epoxy Resin, Aliphatic Amine Curing Agent and Halogenated Amine
Patent relating to the composition of epoxy resin, aliphatic amine curing agent and halogenated amine.
Date:
March 10, 2009
Creator:
Bilyeu, Bryan; Brostow, Witold, 1934- & Menard, Kevin P.
Object Type:
Patent
System:
The UNT Digital Library
Computational studies of the potential energy surface for O(³P) + H₂S: Characterization of transition states and the enthalpy of formation of HSO and HOS
Article on computational studies of the potential energy surface for O(³P) + H₂S and the characterization of transition states and the enthalpy of formation of HSO and HOS.
Date:
January 1, 1995
Creator:
Goumri, Abdellatif; Laakso, Dianna; Rocha, John-David Ray; Smith, C. E. & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
A computational study of chlorofluoro-methyl radicals
Article on a computational study of chlorofluoro-methyl radicals.
Date:
January 8, 2003
Creator:
Schwartz, Martin; Peebles, Lynda R.; Berry, Rajiv & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
A computational study of the enthalpies of formation of halomethylidynes
Article on a computational study of the enthalpies of formation of halomethylidynes.
Date:
January 22, 1999
Creator:
Marshall, Paul; Misra, Ashutosh & Schwartz, Martin
Object Type:
Article
System:
The UNT Digital Library
A computational study of the reaction kinetics of methyl radicals with trifluorohalomethanes
This article discusses a computational study of the reaction kinetics of methyl radicals with trifluorohalomethanes.
Date:
January 6, 1999
Creator:
Berry, Rajiv & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Determination of the Solubilizing Character of 1-Methoxyethyl-1-Methylpiperidinium Tris(Pentafluoroethyl)Trifluorophosphate Based on the Abraham Solvation Parameter Model
Article on determination of solubilizing character of 1-methoxyethyl-1-methylpiperidinium tris(pentafluoroethyl) trifluorophosphate based on the Abraham solvation parameter model.
Date:
January 2012
Creator:
Twu, Pamela; Anderson, Jared L.; Stephens, Timothy W.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Development of Abraham model correlations for solvation characteristics of secondary and branched alcohols
This article discusses the development of Abraham model correlations for solvation characteristics of secondary and branched alcohols.
Date:
January 25, 2010
Creator:
Sprunger, Laura M.; Achi, Sai S.; Pointer, Racheal; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients
This article discusses the development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients.
Date:
January 25, 2010
Creator:
Sprunger, Laura M.; Achi, Sai S.; Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Development of Surface-SFED Models for Polar Solvents
This article discusses the development of surface-SFED models for polar solvents.
Date:
January 13, 2012
Creator:
Lee, Sehan; Cho, Kwang-Hwi; Acree, William E. (William Eugene) & No, Kyoung Tai
Object Type:
Article
System:
The UNT Digital Library
Equations for the Transfer of Neutral Molecules and Ionic Species from Water to Organic phases
Article on equations for the transfer of neutral molecules and ionic species from water to organic phases.
Date:
January 25, 2010
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library