Resource Type
Degree Department
22 Matching Results
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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
Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF
This article discusses a periodic and molecular modeling study. Supramolecular stacked materials (dbbpy)Pt(tdt)•TENF and [Pt(dbbpy)(tdt)]₂•TENF are built from (dbbpy)Pt(tdt) donors (D) with TENF acceptors (A) (TENF = 2,4,5,7-tetranitro-9-fluorenone; dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine; tdt = 3,4-toluenedithiolate).
Date:
January 15, 2010
Creator:
Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan
Object Type:
Article
System:
The UNT Digital Library
Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂
Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.
Date:
January 11, 2013
Creator:
Rissanen, Matti P.; Amedro, Damien; Krasnoperov, Lev N.; Marshall, Paul & Timonen, Raimo S.
Object Type:
Article
System:
The UNT Digital Library
Selective Extraction of N₂ from Air by Diarylimine Iron Complexes
This article discusses selective extraction of N₂ from air by diarylimine iron complexes.
Date:
January 30, 2013
Creator:
Bartholomew, Erika R.; Volpe, Emily C.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate
Article on the mechanism of hydrogenolysis of an iridium methyl bond and evidence for a methane complex intermediate.
Date:
January 11, 2013
Creator:
Campos, Jesus; Kundu, Sabuj; Pahls, Dale R.; Brookhart, Maurice S.; Carmona, Ernesto & Cundari, Thomas R., 1964-
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
Solubility of Phenanthrene in Binary Mixtures of C1-C4 Alcohols at 298.2 K
Article on the solubility of phenanthrene in binary mixtures of C1-C4 alcohols at 298.2 K.
Date:
January 14, 2010
Creator:
Fakhree, Mohammad Amin Abolghassemi; Acree, William E. (William Eugene) & Jouyban, Abolghasem
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
The Spin-Forbidden Reaction of Ground State Sulfur Atoms with Ethylene
This article examines ground-state S-atoms generated by pulsed laser photolysis of OCS precursor, and monitored by time-resolved resonance fluorescence.
Date:
January 25, 2016
Creator:
Thompson, Kristopher; Gao, Yide & Marshall, Paul
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
Solubility and preferential solvation of some n-alkyl-parabens in methanol + water mixtures at 298.15 K
This article describes methyl, ethyl and propyl parabens equilibrium solubility as determined in (methanol + water) binary mixtures at 298.15 K.
Date:
January 7, 2017
Creator:
Cárdenas, Zaira J.; Jiménez, Daniel M.; Delgado, Daniel R.; Almanza, Ovidio A.; Jouyban, Abolghasem; Martínez, Fleming et al.
Object Type:
Article
System:
The UNT Digital Library
Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br
Article on the rate constant for the reaction C2H5 + HBr → C2H6 + Br.
Date:
January 23, 2012
Creator:
Golden, David M.; Peng, Jingping; Goumri, Abdellatif; Yuan, Jessie & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)
Article on temperature and pressure dependence of the reaction S + CS (+M) → CS2 (+M).
Date:
January 27, 2015
Creator:
Glarborg, Peter; Marshall, Paul & Troe, Jürgen
Object Type:
Article
System:
The UNT Digital Library
Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2
Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.
Date:
January 22, 2015
Creator:
Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter
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 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 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
Fluorinated Metal-Organic Frameworks for Gas Storage
Patent relating to fluorinated metal-organic frameworks for gas storage.
Date:
September 12, 2008
Creator:
Omary, Mohammad A. & Yang, Chi
Object Type:
Patent
System:
The UNT Digital Library
Fluorinated Metal-Organic Frameworks for Gas Storage
Patent relating to fluorinated metal-organic frameworks for gas storage.
Date:
September 12, 2008
Creator:
Omary, Mohammad A. & Yang, Chi
Object Type:
Patent
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
Kinetic studies of the reaction NH₂ + H₂S
Article on kinetic studies of the reaction NH2 + H2S.
Date:
January 21, 2014
Creator:
Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library