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Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures
Article on calculations predicting that carbon tunneling allows the degenerate cope rearrangement of semibullvalene to occur rapidly at cryogenic temperatures.
Date:
May 27, 2010
Creator:
Zhang, Xue; Hrovat, David A. & Borden, Weston T.
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.
System:
The UNT Digital Library
Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds Including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene
Article discussing research on the comparative reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3) and the impact of ancillary ligand L on activation of carbon-hydrogen bonds including catalytic hydroarylation and hyrdovinylation/oligomerization of ethylene.
Date:
May 9, 2007
Creator:
Foley, Nicholas A.; Lail, Marty; Lee, John P.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
System:
The UNT Digital Library
3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate
Article describing research on 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg).
Date:
May 18, 2005
Creator:
Rosenfeld, Devon C.; Wolczanski, Peter T.; Barakat, Khaldoon A.; Buda, Corneliu & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Ligand-field effects for the 3p photoelectron spectra of Cr2O3
This article discusses ligand-field effects for the 3p photoelectron spectra of Cr2O3.
Date:
May 28, 2004
Creator:
Bagus, Paul S.; Ilton, Eugene S. & Rustad, James R.
System:
The UNT Digital Library
Many-body effects in the 4f x-ray photoelectron spectroscopy of the U5+ and U4+ free ions
This article discusses many-body effects in the 4f x-ray photoelectron spectroscopy of the U5+ and U4+ free ions.
Date:
May 31, 2005
Creator:
Ilton, Eugene S. & Bagus, Paul S.
System:
The UNT Digital Library
Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex
This article discusses a mechanistic study of hydrogen atom transfer by an isolable iron (III) imido complex, LᴹᵉFeNAd (Lᴹᵉ = bulky β-diketiminate ligand, 2,4-bis(2,6-diisopropylphenylimido)pentyl; Ad = 1-adamantyl).
Date:
May 12, 2011
Creator:
Cowley, Ryan E.; Eckert, Nathan A.; Vaddadi, Sridhar; Figg, Travis M.; Cundari, Thomas R., 1964- & Holland, Patrick L.
System:
The UNT Digital Library
C-H Functionalization Reactivity of a Nickel-Imide
This article discusses C-H functionalization reactivity of a Nickel-Imide.
Date:
May 22, 2012
Creator:
Wiese, Stefan; McAfee, Jason L.; Pahls, Dale R.; McMullin, Claire L.; Cundari, Thomas R., 1964- & Warren, Timothy H.
System:
The UNT Digital Library
An Effective Core Potential Study of Transition-Metal Chalcogenides. 1. Molecular Structure
This article discusses an effective core potential study of transition-metal chalcogenides O, S, Se, and Te.
Date:
May 1994
Creator:
Benson, Michael T.; Cundari, Thomas R., 1964-; Lim, Soon J.; Nguyen, Hoang D. & Pierce-Beaver, Karen
System:
The UNT Digital Library
Small Molecule Elimination from Group IVB (Ti, Zr, Hf) Amido Complexes
This article discusses small molecule elimination from group IVB (Ti, Zr, Hf) amido complexes. An ab initio quantum chemical analysis of HX (X = H, CH₃, Cl, NH₂, SiH₃) elimination by group IVB (Ti, Zr, Hf) amidos (H₂(X)M - NH₂ → H₂M = NH + HX), of interest in the context of CVD precursor design, is reported.
Date:
May 1993
Creator:
Cundari, Thomas R., 1964- & Gordon, Mark S.
System:
The UNT Digital Library
Quantitative Computational Thermochemistry of Transition Metal Species
This article discusses quantitative computational thermochemistry of transition metal species. The correlation consistent Composite Approach (ccCA), which has been shown to achieve chemical accuracy (±1 kcal mol⁻¹) for a large benchmark set of main group and s-block metal compounds, is used to compute enthalpies of formation for a set of 17 3d transition metal species.
Date:
May 15, 2007
Creator:
DeYonker, Nathan J.; Peterson, Kirk A.; Steyl, Gideon; Wilson, Angela K. & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Experimental Artifacts and Determination of Accurate Py Values
Article on experimental artifacts and determination of accurate Py values.
Date:
May 19, 1986
Creator:
Street, Kenneth W. & Acree, William E. (William Eugene)
System:
The UNT Digital Library
Enthalpy of Solvation Correlations for Organic Solutes and Gases Dissolved in 1-Propanol and Tetrahydrofuran
This article discusses the enthalpy of solvation correlations for organic solutes and gases dissolved in 1-propanol and tetrahydrofuran.
Date:
May 20, 2011
Creator:
Stephens, Timothy W.; Chou, Vicky; Quay, Amanda N.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
System:
The UNT Digital Library
Correlation of the Solubilizing Abilities of 1-Butyl-1-methyl-pyrrolidinium Tris(pentafluoroethyl)-trifluorophosphate, 1-Butyl-1-methylpyrrolidinium Triflate and 1-Methoxyethyl-1-methylmorpholinium Tris(pentafluoroethyl) trifluorophosphate
This article discusses the correlation of the solubilizing abilities.
Date:
May 2013
Creator:
Twu, Pamela; Anderson, Jared L.; Stephens, Timothy W.; Wilson, Anastasia; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
System:
The UNT Digital Library
Mathematical Representation of Viscosity of Ionic Liquid + Molecular Solvent Mixtures at Various Temperatures Using the Jouyban-Acree Model
Article on mathematical representation of viscosity of ionic liquid and molecular solvent mixtures at various temperatures using the Jouyban-Acree model.
Date:
May 6, 2013
Creator:
Jouyban, Abolghasem; Soleymani, Jafar; Jafari, Farshad; Khoubnasabjafari, Mehry & Acree, William E. (William Eugene)
System:
The UNT Digital Library
Analysis of immobilized artificial membrane retention factors for both neutral and ionic species
Article on the analysis of immobilized artificial membrane retention factors for both neutral and ionic species.
Date:
May 10, 2013
Creator:
Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Fahr, Alfred & Liu, Xiangli
System:
The UNT Digital Library
Thermochemical and Theoretical Studies of Dimethylpyridine-2,6-dicarboxylate and Pyridine-2,3-, Pyridine-2,5-, and Pyridine-2,6-dicarboxylic Acids
Article discussing thermochemical and theoretical studies of dimethylpyridine-2,6-dicarboxylate and pyridine-2,3-, pyridine-2,5- and pyridine-2,6-dicarboxylic acids.
Date:
May 6, 2005
Creator:
Matos, M. Agostinha R.; Morais, Victor M. F.; Silva, Maria D. M. C. Ribeiro da; Marques, Marta C. F.; Sousa, Emanuel A.; Castiñeiras, Jorge P. et al.
System:
The UNT Digital Library
Solubility of Phenanthrene in Ternary Mixtures of C1-C4 Alcohols at 298.2 K
This article discusses the solubility of phenanthrene in ternary mixtures of C1-C4 alcohols at 298.2 K.
Date:
May 21, 2010
Creator:
Fakhree, Mohammad Amin Abolghassemi; Acree, William E. (William Eugene) & Jouyban, Abolghasem
System:
The UNT Digital Library
Solubility of Anthracene in Binary and Ternary Mixtures of Cyclohexanone, Ethyl Acetate, and Methanol at 298.2 K
This article discusses the solubility of anthracene in binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol at 298.2 K.
Date:
May 10, 2010
Creator:
Jouyban, Abolghasem; Manzoori, Jamshid L.; Panahi-Azar, Vahid; Soleymani, Jafar; Fakhree, Mohammad Amin Abolghassemi; Shayanfar, Ali et al.
System:
The UNT Digital Library
Ptᴵᴵ-Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate RIng Size on Catalyst Activity and Longevity
Article discussing Ptᴵᴵ-catalyzed ethylene hydrophenylation.
Date:
May 3, 2013
Creator:
McKeown, Bradley A.; Gonzalez, Hector Emanuel; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Sabat, Michal
System:
The UNT Digital Library
IUPAC-NIST Solubility Data Series. 99. Solubility of Benzoic Acid and Substituted Benzoic Acids in Both Neat Organic Solvents and Organic Solvent Mixtures.
Article on the solubility of benzoic acid and substituted benzoic acids in both neat organic solvents and organic solvent mixtures.
Date:
May 15, 2013
Creator:
Acree, William E. (William Eugene)
System:
The UNT Digital Library
Erratum: First-Principles Theory of Correlated Transport through Nanojunctions [Phys. Rev. Lett. 94, 116802 (2005)]
This article provides the correction of an equation that was misprinted in Physical Review Letters 94, 116802 (2005).
Date:
May 6, 2005
Creator:
Ferretti, A.; Calzolari, Arrigo; Di Felice, Rosa; Manghi, Franca; Caldas, Marilia J.; Buongiorno Nardelli, Marco et al.
System:
The UNT Digital Library
The Dissociation Enthalpies of Terminal (N--O) Bonds in Organic Compounds
Article on the dissociation enthalpies of terminal (N-O) bonds in organic compounds.
Date:
May 27, 2005
Creator:
Acree, William E. (William Eugene); Pilcher, Geoffrey & Silva, Maria D. M. C. Ribeiro da
System:
The UNT Digital Library
On the Solubility of Quercetin
Article discussing the solubility of quercetin. The authors have applied a methodology based on linear free energy equations for water-solvent and gas-solvent partitions to study solubilities.
Date:
May 15, 2014
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
System:
The UNT Digital Library