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Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins
This article discusses a combined experimental and computational study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl).
Date:
October 4, 2007
Creator:
Foley, Nicholas A.; Lail, Marty; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. & Petersen, Jeffrey L.
Object Type:
Article
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.
Object Type:
Article
System:
The UNT Digital Library
Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach
Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.
Date:
October 3, 2007
Creator:
DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂
Book chapter discussing computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO₂.
Date:
April 26, 2008
Creator:
Marshall, Paul
Object Type:
Book Chapter
System:
The UNT Digital Library
Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution
This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.
Date:
March 8, 2000
Creator:
Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Object Type:
Article
System:
The UNT Digital Library
Computational Study of the Thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃
Article on a computational study of the thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃.
Date:
November 7, 2014
Creator:
Alecu, I. M. & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Conversions of Ruthenium (III) Alkyl Complexes to Ruthenium (II) through Ru-Calkyl Bond Homolysis
This article discusses conversions of Ruthenium(III) alkyl complexes.
Date:
February 12, 2005
Creator:
Lail, Marty; Gunnoe, T. Brent; Barakat, Khaldoon A. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study
This article discusses cooperative carbon capture capabilities in metal organic frameworks decorated with amino acid side chains.
Date:
June 5, 2013
Creator:
Drummond, Michael L.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
Article on cooperative effects in the annelation of benzene by multiple etheno groups.
Date:
April 20, 2011
Creator:
Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation
Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.
Date:
June 26, 2012
Creator:
Figg, Travis M.; Holland, Patrick L. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes
Article discussing preparation and characterization of Ru(II) complexes.
Date:
March 27, 2012
Creator:
Joslin, Evan E.; McMullin, Claire L.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Sabat, Michal & Myers, William 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
Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms
Article on cyclooctatetraenes tetrakis-annelated with α-dithio- or α-diselenocarbonyl groups.
Date:
February 12, 2010
Creator:
Zhou, Xin; Hrovat, David A. & Borden, Weston T.
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
Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation
This article discusses the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
Date:
June 2, 2009
Creator:
Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation
Article on an experimental and computational re-evaluation and the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
Date:
June 2, 2009
Creator:
Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1
This article discusses strong tantalum-to-boron dative interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1.
Date:
January 24, 2007
Creator:
Bonanno, Jeffrey B.; Henry, Thomas P.; Wolczanski, Peter T.; Pierpont, Aaron W. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond
Article discussing evidence for the net addition of Arene C-H bonds across a Ru(II)-Hydroxide bond.
Date:
September 27, 2005
Creator:
Feng, Yuee; Lail, Marty; Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C-H Bonds to Olefins
This article discusses experimental and computational studies of Ruthenium(II)-Catalyzed addition of arene C-H bonds to olefins.
Date:
September 10, 2004
Creator:
Lail, Marty; Bell, Christen M.; Conner, David; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol
Article on experimental and computational studies of the kinetics of the reaction of atomic hydrogen with methanethiol.
Date:
April 14, 2015
Creator:
Kerr, Katherine E.; Alecu, I. M.; Thompson, Kristopher; Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure
Article describing a detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure that was developed and evaluated experimentally.
Date:
August 29, 2016
Creator:
Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Hashemi, Hamid; Alzueta, María U.; Gao, Yide; Marshall, Paul et al.
Object Type:
Article
System:
The UNT Digital Library
An Experimental and Theoretical Study of the Reaction Between NH(X3Σ-) + SO(X3Σ-)
Article on an experimental and theoretical study of the reaction between NH(X3Σ–) + SO(X3Σ–).
Date:
August 3, 2010
Creator:
Blitz, Mark A.; Shannon, Robin J.; Marshall, Paul & Pilling, Michael J.
Object Type:
Article
System:
The UNT Digital Library
An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar
Article exploring experiments on hydrogen sulfide oxidation that were conducted in O₂/N₂ at high pressure (30 and 100 bar) under oxidizing and stoichiometric conditions.
Date:
November 9, 2016
Creator:
Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt; Zou, Chun; Haynes, Brian S.; Marshall, Paul et al.
Object Type:
Article
System:
The UNT Digital Library