UNT Scholarly Works - 52 Matching Results

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ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure

Article discussing ASPARTATE 458 of human glutathione synthetase.

Date: August 5, 2011

Creator: Brown, Teresa R.; Drummond, Michael L.; Barelier, Sarah; Crutchfield, Amanda S.; Dinescu, Adriana; Slavens, Kerri D. et al.

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

Atmospheric chemistry of isopropyl formate and tert-butyl formate

Article on the atmospheric chemistry of isopropyl formate and tert-butyl formate.

Date: June 9, 2010

Creator: Pimentel, Andre Silva; Tyndall, Geoffrey S. (Geoffrey Stuart) 1955-; Orlando, John J.; Hurley, Michale D.; Wallington, Timothy J.; Sulbaek Andersen, Mads Peter et al.

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

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.

Item Type: Article

Partner: UNT College of Arts and Sciences

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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.

Item Type: Article

Partner: UNT College of Arts and Sciences

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Carbon Dioxide Migration Pathways in Proteins

Article discussing research on carbon dioxide migration pathways in proteins.

Date: March 4, 2012

Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-

Item Type: Article

Partner: UNT College of Arts and Sciences

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Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand

In this study, we describe reaction chemistry of the first nickel(II) complexes having a terminally bound imido ligand, (dtbpe)Ni=NR (R = 2,6-ⁱPr₂C₆H₃, 2,3,6-Me₃C₆H₂ (Mes), and Ad) with various small unsaturated molecules.

Date: December 1, 2014

Creator: Mindiola, Daniel J.; Waterman, Rory; Iluc, Vlad M.; Cundari, Thomas R., 1964- & Hillhouse, Gregory L.

Item Type: Article

Partner: UNT College of Arts and Sciences

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Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity

Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.

Date: December 20, 2011

Creator: Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent

Item Type: Article

Partner: UNT College of Arts and Sciences

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

Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.

Date: February 22, 2012

Creator: Liu, Cong; Cundari, Thomas R., 1964- & Wilson, Angela K.

Item Type: Article

Partner: UNT College of Arts and Sciences

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

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

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.

Item Type: Article

Partner: UNT College of Arts and Sciences

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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.

Item Type: Article

Partner: UNT College of Arts and Sciences

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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-

Item Type: Article

Partner: UNT College of Arts and Sciences

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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.

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

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.

Item Type: Article

Partner: UNT College of Arts and Sciences

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Developing indicators of the impact of scholarly communication is a massive technical challenge - but it's also much simpler than that

Article on developing indicators of the impact of scholarly communication and the technical challenges.

Date: June 12, 2013

Creator: Holbrook, J. Britt

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

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

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

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.

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

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.

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds

Article discussing 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.

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂

Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.

Date: January 11, 2013

Creator: Rissanen, Matti P.; Amedro, Damien; Krasnoperov, Lev N.; Marshall, Paul & Timonen, Raimo S.

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2

Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.

Date: January 22, 2015

Creator: Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter

Item Type: Article

Partner: UNT College of Arts and Sciences

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Halogen Bonds: Benchmarks and Theoretical Analysis

This article describes an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds.

Date: March 1, 2013

Creator: Kozuch, Sebastian & Martin, Jan M. L.

Item Type: Article

Partner: UNT College of Arts and Sciences

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A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds

This article discusses a masked two-coordinate cobalt(I) complex that activates C-F bonds.

Date: July 19, 2011

Creator: Dugan, Thomas R.; Sun, Xianru; Rybak-Akimova, Elena V.; Olatunji-Ojo, Olayinka; Cundari, Thomas R., 1964- & Holland, Patrick L.

Item Type: Article

Partner: UNT College of Arts and Sciences

open access

Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate

Article on the mechanism of hydrogenolysis of an iridium methyl bond and evidence for a methane complex intermediate.

Date: January 11, 2013

Creator: Campos, Jesus; Kundu, Sabuj; Pahls, Dale R.; Brookhart, Maurice S.; Carmona, Ernesto & Cundari, Thomas R., 1964-

Item Type: Article

Partner: UNT College of Arts and Sciences

UNT Scholarly Works - 52 Matching Results

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ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure

Atmospheric chemistry of isopropyl formate and tert-butyl formate

C-H Functionalization Reactivity of a Nickel-Imide

Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures

Carbon Dioxide Migration Pathways in Proteins

Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand

Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity

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

Computational Study of the Thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃

Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study

Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups

Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation

Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes

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

Developing indicators of the impact of scholarly communication is a massive technical challenge - but it's also much simpler than that

Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol

Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure

An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar

Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds

Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂

Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2

Halogen Bonds: Benchmarks and Theoretical Analysis

A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds

Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate