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Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical
Article on calculations predicting a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical.
Date:
October 15, 2009
Creator:
Zhang, Xue; Datta, Ayan; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)ѕ Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO)
Article discussing molybdenum and tungsten structural differences being dependent on ndz2/(n + 1)s mixing and a comparison of (silox)3MX/R (M = Mo, W; silox - tBu3SiO).
Date:
July 15, 2008
Creator:
Kuiper, David S.; Douthwalte, Richard E.; Mayoi, Ana-Rita; Wolczanski, Peter T.; Lobkovsky, Emil B.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Reactions of TpRu(CO) (NCMe) (Me) (Tp = Hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation
Article discussing reactions of TpRu(CO)(NCMe)(Me) (Tp = Hydridotris(pyrazolyl)borate) with heteroaromatic substrates and stoichiometric and catalytic C-H activation.
Date:
October 15, 2004
Creator:
Pittard, Karl A.; Lee, John P.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type:
Article
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
Computational study on NiA1: ground state, structure, and spectroscopic constants using density-functional theory
This paper discusses a computational study on NiA1 and ground state, structure, and spectroscopic constants using density-functional theory.
Date:
April 15, 2010
Creator:
Janardan, Smitha S. & Cundari, Thomas R., 1964-
Object Type:
Paper
System:
The UNT Digital Library
Teaching Students Organic Chemistry: QEP III Next Generation Course Redesign™
This paper discusses research on teaching students organic chemistry and a QEP III Next Generation (N-Gen) Course Redesign project.
Date:
April 15, 2010
Creator:
Lavezo, Jonathan L. & Dandekar, Sushama Ashok
Object Type:
Paper
System:
The UNT Digital Library
Teaching Students Organic Chemistry: QEP III Next Generation Course Redesign™
Presentation for the 2010 University Scholars Day at the University of North Texas discussing teaching students organic chemistry and a QEP III Next Generation course redesign.
Date:
April 15, 2010
Creator:
Lavezo, Jonathan L. & Dandekar, Sushama Ashok
Object Type:
Presentation
System:
The UNT Digital Library
Quantum Mechanical Prediction of the Existence of Rare Gas-bound Species
Presentation for the 2010 University Scholars Day at the University of North Texas discussing quantum mechanical prediction of the existence of rare gas-bound species.
Date:
April 15, 2010
Creator:
Shi, Katheryn; Wilson, Angela K. & Wilson, Brent
Object Type:
Presentation
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
A Priori Assessment of the Stereoelectronic Profile of Phosphines and Phosphites
This article discusses research that has demonstrated the utility of a rigorously calibrated, molecular mechanics/semiempirical quantum mechanical protocol for developing stereoelectronic (Tolman) maps for phosphine ligands.
Date:
March 15, 2003
Creator:
Cooney, Katharine D.; Cundari, Thomas R., 1964-; Hoffman, Norris W.; Pittard, Karl A.; Temple, M. Danielle & Zhao, Yong
Object Type:
Article
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-
Object Type:
Article
System:
The UNT Digital Library
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model
This article discusses enthalpy of solvation correlations for gaseous solutes dissolved in chloroform and 1,2-dichloroethane based on the Abraham model.
Date:
September 15, 2007
Creator:
Mintz, Christina; Burton, Katherine; 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 linear alcohols
This article discusses the development of Abraham model correlations for solvation characteristics of linear alcohols.
Date:
December 15, 2009
Creator:
Sprunger, Laura M.; Achi, Sai S.; Pointer, Racheal; Blake-Taylor, Brooke H.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Abraham Model Correlations for Transfer of Neutral Molecules and Ions to Sulfolane
Article on Abraham model correlations for the transfer of neutral molecules and ions to sulfolane.
Date:
October 15, 2011
Creator:
Stephens, Timothy W.; De la Rosa, Nohelli E.; Saifullah, Mariam; Ye, Shulin; Chou, Vicky; Quay, Amanda N. et al.
Object Type:
Article
System:
The UNT Digital Library
Mathematical Correlations for Describing Solute Transfer into Functionalized Alkane Solvents Containing Hydroxyl, Ether, Ester or Ketone Solvents
This article discusses mathematical correlations for describing solute transfer into functionalized alkane solvents containing hydroxyl, ether, ester or ketone solvents.
Date:
November 15, 2010
Creator:
Grubbs, Laura M.; Saifullah, Mariam; De la Rosa, Nohelli E.; Ye, Shulin; Achi, Sai S.; Acree, William E. (William Eugene) et al.
Object Type:
Article
System:
The UNT Digital Library
The transfer of neutral molecules, ions and ionic species from water to benzonitrile; comparison with nitrobenzene
Article on the transfer of neutral molecules, ions and ionic species from water to benzonitrile and a comparison with nitrobenzene.
Date:
October 15, 2011
Creator:
Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Solubility of Benzodiazepines in Polyethylene Glycol 200 + Water Mixtures at 303.2 K
Article discussing the solubility of benzodiazepines in polyethylene glycol 200 plus water mixtures at 303.2 K.
Date:
June 15, 2009
Creator:
Jouyban, Abolghasem; Shokri, Javad; Barzegar-Jalali, Mohammad; Hassanzadeh, Davoud; Acree, William E. (William Eugene); Ghafourian, Taravat et al.
Object Type:
Article
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)
Object Type:
Article
System:
The UNT Digital Library
Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?
Article on ad-dimers on strained carbon nano-tubes.
Date:
November 15, 1999
Creator:
Orlikowski, Daniel; Buongiorno Nardelli, Marco; Bernholc, Jerry & Roland, Christopher
Object Type:
Article
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)
Object Type:
Article
System:
The UNT Digital Library
Nanomanipulation Coupled Nanospray Mass Spectrometry (NMS)
Patent relating to nanomanipulation coupled nanospray mass spectrometry (NMS).
Date:
March 12, 2013
Creator:
Verbeck, Guido F.
Object Type:
Patent
System:
The UNT Digital Library
Solubility of Anthracene in Ternary 1,4-Dioxane + Alcohol + 2,2,4-Trimethylpentane Solvent Mixtures at 298.15 K
Article on the solubility of anthracene in ternary 1,4-dioxane + alcohol + 2,2,4-trimethylpentane solvent mixtures at 298.15 K.
Date:
July 15, 2000
Creator:
Pribyla, Karen J.; Van, Tiffany T.; Ezell, Christopher & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Comments on "Retention of Ionizable Compounds on HPLC. pH Scale in Methanol-Water and the pK and pH Values of Buffers"
Article commenting on an article titled, "Retention of Ionizable Compounds on HPLC. pH Scale in Methanol-Water and the pK and pH Values of Buffers."
Date:
May 15, 1997
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Supporting Material for: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model
This document includes supporting material for an article titled, "Enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model," published in the Journal of Chemical Information and Modeling.
Date:
December 15, 2007
Creator:
Mintz, Christina; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Text
System:
The UNT Digital Library