Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study

Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study

Date: January 10, 2007
Creator: Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd
Description: Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.
Contributing Partner: UNT College of Arts and Sciences
Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt

Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt

Date: March 11, 2010
Creator: Webb, Joanna R.; Pierpont, Aaron W.; Munro-Leighton, Colleen; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Boyle, Paul D.
Description: This article discusses the net hydrogenation of Pt-NHPh bond catalyzed by elemental Pt.
Contributing Partner: UNT College of Arts and Sciences
Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds

Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds

Date: August 19, 2009
Creator: Harrold, Nicole D.; Waterman, Rory; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
Description: This article discusses group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds.
Contributing Partner: UNT College of Arts and Sciences
Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation

Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation

Date: 2015
Creator: Marshall, Paul & Glarborg, Peter
Description: Article on ab initio and kinetic modeling studies of formic acid oxidation.
Contributing Partner: UNT College of Arts and Sciences
The Reaction Kinetics of Amino Radicals with Sulfur Dioxide

The Reaction Kinetics of Amino Radicals with Sulfur Dioxide

Date: April 29, 2015
Creator: Gao, Yide; Glarborg, Peter & Marshall, Paul
Description: Abstract: Application of the laser photolysis–laser-induced fluorescence method to the reaction NH2 + SO2 in argon bath gas yields pressure-dependent, third-order kinetics which may be summarized as 𝑘 = (1.49 ± 0.15) × 10^−31 (𝑇/298 K) − 0.83 cm^6 molecule^−2 s^−1 over 292 – 555 K, where the uncertainty is the 95% confidence interval and includes possible systematic errors.The quenching of vibrationally excited NH2 is consistent with a high-pressure limit for NH2 + SO2 of (1.62 ± 0.25) × 10^−11 cm^3 molecule^−1 s^−1 over the temperature range 295–505 K, where again the 95% confidence interval is shown. Abinitio analysis yields a H2N – SO2 dissociation enthalpy of 73.5 kJmol−1, and comparison with RRKM theory and the exponential down model for energy transfer yields ⟨Δ𝐸⟩down = 350 cm^−1 for Ar at room temperature.
Contributing Partner: UNT College of Arts and Sciences
Southwest Retort, Volume 64, Number 7, April 2012

Southwest Retort, Volume 64, Number 7, April 2012

Date: April 2012
Creator: American Chemical Society. Dallas/Fort Worth Section.
Description: This publication of the Dallas-Fort Worth Section of the American Chemical Society includes information about research, prominent scientist, organizational business, and various other stories of interest to the community.
Contributing Partner: UNT Libraries
High pressure oxidation of C2H4/NO mixtures

High pressure oxidation of C2H4/NO mixtures

Date: 2011
Creator: Lopez, Jorge Gimenez; Alzueta, María U.; Rasmussen, Christian Lund; Marshall, Paul & Glarborg, Peter
Description: Article on high pressure oxidation of C2H4/NO mixtures.
Contributing Partner: UNT College of Arts and Sciences
Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds

Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds

Date: July 24, 2010
Creator: Pouy, Mark J.; Milczek, Erika M.; Figg, Travis M.; Otten, Brooke M.; Prince, Bruce M.; Gunnoe, T. Brent et al.
Description: Article discussing flavin-catalyzed insertion of oxygen into rhenium-methyl bonds.
Contributing Partner: UNT College of Arts and Sciences
Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF

Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF

Date: January 15, 2010
Creator: Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan
Description: 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).
Contributing Partner: UNT College of Arts and Sciences
Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)

Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: 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.
Description: 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).
Contributing Partner: UNT College of Arts and Sciences
Computational study on NiA1: ground state, structure, and spectroscopic constants using density-functional theory

Computational study on NiA1: ground state, structure, and spectroscopic constants using density-functional theory

Date: April 15, 2010
Creator: Janardan, Smitha S. & Cundari, Thomas R., 1964-
Description: This paper discusses a computational study on NiA1 and ground state, structure, and spectroscopic constants using density-functional theory.
Contributing Partner: UNT Honors College
Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)

Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)

Date: January 27, 2015
Creator: Glarborg, Peter; Marshall, Paul & Troe, Jürgen
Description: Article on temperature and pressure dependence of the reaction S + CS (+M) → CS2 (+M).
Contributing Partner: UNT College of Arts and Sciences
Kinetic Studies of the Reaction of Atomic Chlorine with Chlorobenzene

Kinetic Studies of the Reaction of Atomic Chlorine with Chlorobenzene

Date: February 17, 2009
Creator: Gao, Yide & Marshall, Paul
Description: Article on kinetic studies of the reaction of atomic chlorine with chlorobenzene.
Contributing Partner: UNT College of Arts and Sciences
The rate constant for the CO + H2O2 reaction

The rate constant for the CO + H2O2 reaction

Date: June 16, 2009
Creator: Glarborg, Peter & Marshall, Paul
Description: Article on the rate constant for the CO + H2O2 reaction.
Contributing Partner: UNT College of Arts and Sciences
Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Date: January 29, 2013
Creator: Goerigk, Lars; Karton, Amir; Martin, Jan M.L. & Radom, Leo
Description: This article discusses potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size.
Contributing Partner: UNT College of Arts and Sciences
Southwest Retort, Volume 65, Number 1, September 2012

Southwest Retort, Volume 65, Number 1, September 2012

Date: September 2012
Creator: American Chemical Society. Dallas/Fort Worth Section.
Description: This publication of the Dallas-Fort Worth Section of the American Chemical Society includes information about research, prominent scientist, organizational business, and various other stories of interest to the community.
Contributing Partner: UNT Libraries
Bonding and Structure of Copper Nitrenes

Bonding and Structure of Copper Nitrenes

Date: October 4, 2008
Creator: Cundari, Thomas R., 1964- & Dinescu, Adriana
Description: Article discussing research on the bonding and structure of copper nitrenes.
Contributing Partner: UNT College of Arts and Sciences
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer

Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer

Date: March 10, 2011
Creator: Chilukuri, Bhaskar & Cundari, Thomas R., 1964-
Description: Article discussing modeling the deposition of metal atoms on a p-Type organometallic conductor and implications for stability and electron transfer.
Contributing Partner: UNT College of Arts and Sciences
CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

Date: February 22, 2012
Creator: Liu, Cong; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.
Contributing Partner: UNT College of Arts and Sciences
Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches

Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches

Date: October 19, 2009
Creator: Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
Description: Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
Contributing Partner: UNT College of Arts and Sciences
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation

Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation

Date: September 5, 2008
Creator: Cundari, Thomas R., 1964-; Jimenez-Halla, J. Oscar C.; Morello, Glenn R. & Vaddadi, Sridhar
Description: Article discussing research on the catalytic tuning of a phosphinoethane ligand for enhanced C-H activation.
Contributing Partner: UNT College of Arts and Sciences
Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Biomolecular Formation of Alkanes

Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Biomolecular Formation of Alkanes

Date: July 21, 2006
Creator: Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
Description: This article discusses single-electron oxidation of monomeric copper(I) alkyl complexes.
Contributing Partner: UNT College of Arts and Sciences
Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory

Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory

Date: October 19, 2007
Creator: Grimes, Thomas V.; Wilson, Angela K.; DeYonker, Nathan J. & Cundari, Thomas R., 1964-
Description: This article discusses performance of the correlation consistent composite approach for transition states.
Contributing Partner: UNT College of Arts and Sciences
Southwest Retort, Volume 61, Number 2, October 2008

Southwest Retort, Volume 61, Number 2, October 2008

Date: October 2008
Creator: American Chemical Society. Dallas/Fort Worth Section.
Description: This publication of the Dallas-Fort Worth Section of the American Chemical Society includes information about research, prominent scientist, organizational business, and various other stories of interest to the community.
Contributing Partner: UNT Libraries
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