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Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)
Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).
Date:
July 12, 2006
Creator:
Ho, Dustin S.; DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses
Article on air to muscle and blood/plasma to muscle distribution of volatile organic compounds and drugs and linear free energy analyses.
Date:
April 20, 2006
Creator:
Abraham, M. H. (Michael H.); Ibrahim, Adam & Acree, William E. (William Eugene)
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
Chemistry Surrounding Monomeric Copper(l) Methyl, Phenyl, Anilido, Ethoxide, and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands: Reactivity Consistent with Both Early and Late Transition Metal Systems
Article on chemistry surrounding monomeric copper(I) methyl, phenyl, anilido, ethoxide, and phenoxide complexes supported by N-heterocyclic carbene ligands.
Date:
September 27, 2006
Creator:
Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Pierpont, Aaron W. et al.
Object Type:
Article
System:
The UNT Digital Library
Comments on "Solvation Parameters. 2. A Simplified Molecular Topology to Generate Easily Optimized Values"
This article provides comments on "Solvation Parameters. 2. A Simplified Molecular Topology to Generate Easily Optimized Values," published in the Journal of Chemical Information and Modeling.
Date:
September 8, 2006
Creator:
Mintz, Christina; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
The correlation-consistent composite approach: Application to the G3/99 test set
Article discussing research on the correlation consistent composite approach (ccCA) and an application to the G3/99 test set.
Date:
September 13, 2006
Creator:
DeYonker, Nathan J.; Grimes, Thomas V.; Yockel, Scott; Dinescu, Adriana; Mintz, Benjamin; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods
Article discussing research on the correlation consistent composite approach (ccCA) and an alternative to the Gaussian-n methods.
Date:
March 17, 2006
Creator:
DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Correlation of retention factor of analytes in quaternary solvent mobile phases using the Jouyban-Acree model
Article on the correlation of retention factor of analytes in quaternary solvent mobile phases using the Jouyban-Acree model.
Date:
May 1, 2006
Creator:
Hanaee, Jalal; Jouyban, Abolghasem; Rashidi, M. R.; Esnaashari, Solmaz & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects
This article discusses disproportionation of gold(II) as an atomic ion as well as with chloride and neutral ligands.
Date:
July 13, 2006
Creator:
Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Rabaâ, Hassan & Omary, Mohammad A.
Object Type:
Article
System:
The UNT Digital Library
Effects of covalency on the p-shell photoemission of transition metals: MnO
This article discusses the effects of covalency on the p-shell photoemission of transition metals. The treatment of covalency has not been included previously in ab initio theoretical studies of the 2p-shell XPS of transition-metal complexes. In this work, covalent interactions between the metal and ligands are treated on an equal footing with spin-orbit splittings.
Date:
April 13, 2006
Creator:
Bagus, Paul S. & Ilton, Eugene S.
Object Type:
Article
System:
The UNT Digital Library
Hydrogen-Deuerium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes
This article discusses evidence for metal-mediated processes.
Date:
May 24, 2006
Creator:
Feng, Yuee; Lail, Marty; Foley, Nicholas A.; Gunnoe, T. Brent; Barakat, Khaldoon A.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
In silico prediction of drug solubility in water-ethanol mixtures using Jouyban-Acree model
Article on the in silico prediction of drug solubility in water-ethanol mixtures using Jouyban-Acree model.
Date:
August 25, 2006
Creator:
Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study
This article discusses intertrimer and intratrimer metallophilic and excimeric bonding.
Date:
April 8, 2006
Creator:
Grimes, Thomas V.; Omary, Mohammad A.; Dias, H. V. Rasika & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
The Kinetics of the NH Reaction with H2 and Reassessment of HNO Formation from NH + CO2, H2O
Article on kinetics of the NH reaction with H2 and reassessment of HNO formation from NH + CO2, H2O.
Date:
February 7, 2006
Creator:
Fontijn, A. (Arthur); Shamsuddin, Sayed M.; Crammond, Duane; Marshall, Paul & Anderson, William R.
Object Type:
Article
System:
The UNT Digital Library
Mathematical representation of solubility of amino acids in binary aqueous-organic solvent mixtures at various temperatures using the Jouyban-Acree model
Article on mathematical representation of solubility of amino acids in binary aqueous-organic solvent mixtures at various temperatures using the Jouyban-Acree model.
Date:
September 1, 2006
Creator:
Jouyban, Abolghasem; Khoubnasabjafari, Maryam; Chan, Hak-Kim & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Modeling the Solvatochromic Parameter [E[NT]] of Mixed Solvents with Respect to Solvent Composition and Temperature using the Jouyban-Acree Model
Article on modeling the solvatochromic parameter [E[NT]] of mixed solvents with respect to solvent composition and temperature using the Jouyban-Acree model.
Date:
January 22, 2006
Creator:
Jouyban, Abolghasem; Khoubnasabjafari, Maryam & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Modified transition state theory and negative apparent activation energies of simple metathesis reactions: Application to the reaction CH₃ + HBr + CH₄ + Br
Article on modified transition state theory and negative apparent activation energies of simple metathesis reactions and application to the reaction CH₃ + HBr + CH₄ + Br.
Date:
December 18, 2006
Creator:
Krasnoperov, Lev N.; Peng, Jingping & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Novel Metal Hydroxide Derivatives Containing Chemically Bound Organophosphorus or Polyphosphate Species as Flame Retardants
Patent relating to novel metal hydroxide derivatives containing chemically bound organophosphorus or polyphosphate species as flame retardants.
Date:
March 29, 2006
Creator:
Braterman, Paul S.; D'Souza, Nandika & Dharia, Amit
Object Type:
Patent
System:
The UNT Digital Library
Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds
This article discusses octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate.
Date:
September 15, 2006
Creator:
Feng, Yuee; Gunnoe, T. Brent; Grimes, Thomas V. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent
This article discusses oxygen atom transfer energetics.
Date:
February 23, 2006
Creator:
Dinescu, Adriana; Whiteley, Clinton; Combs, Rachel R. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Phase Change Enthalpies and Entropies of Liquid Crystals
Article on phase change enthalpies and entropies of liquid crystals.
Date:
July 17, 2006
Creator:
Acree, William E. (William Eugene) & Chickos, James S.
Object Type:
Article
System:
The UNT Digital Library
Predicting Solubility of Anthracene in Non-aqueous Solvent Mixtures Using a Combination of Jouyban-Acree and Abraham Models
Article on predicting the solubility of anthracene in non-aqueous solvent mixtures using a combination of Jouyban-Acree and Abraham models.
Date:
August 1, 2006
Creator:
Jouyban, Abolghasem; Khoubnasabjafari, Maryam & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
The reaction of OH with acetaldehyde and deuterated acetaldehyde: Further insight into the reaction mechanism at both low and elevated temperatures
Article on the reaction of OH with acetaldehyde and deuterated acetaldehyde and further insight into the reaction mechanism at both low and elevated temperatures.
Date:
June 8, 2006
Creator:
Taylor, Philip H.; Yamada, Takahiro & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C-N or C-O Multiple Bonds: C-C Bond Formation, N-H Bond Cleavage, and Decarbonylation Reactions
Article on the reactions of an Ru(II) phenyl complex with substrates that possess C-N or C-O multiple bonds and C-C bond formation, N-H bond cleavage, and decarbonylation reactions.
Date:
February 8, 2006
Creator:
Lee, John P.; Pittard, Karl A.; DeYonker, Nathan J.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library