UNT College of Arts and Sciences - 117 Matching Results

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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.

open access

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.

open access

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-

open access

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.

open access

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.

open access

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.

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.

open access

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

open access

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.

open access

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

open access

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

open access

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-

open access

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.

open access

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.

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

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.

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.

open access

Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway

Article discussing facile and regioselective C H bond activation of aromatic substrates by an Fe(II) complex involving a spin-forbidden pathway.

Date: unknown

Creator: Kalman, Steven E.; Petit, Alban; Gunnoe, T. Brent; Ess, Daniel H.; Cundari, Thomas R., 1964- & Sabat, Michal

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.

open access

Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and Its W(IV) Congener (silox)2HW(ɳ2-CH2PMe2) (silox = tBu3SiO)

Article discussing four-coordinate Mo(II) as (silox)₂Mo(PMe₃)₂ and its W(IV) Congener (silox)₂HW(ɳ²-CH₂PMe₂)(PMe₃) (silox = ᵗBu₃SiO).

Date: October 21, 2008

Creator: Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-

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.

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

open access

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

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.

Date: August 19, 2009

Creator: Harrold, Nicole D.; Waterman, Rory; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-

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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.

UNT College of Arts and Sciences - 117 Matching Results

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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

The correlation-consistent composite approach: Application to the G3/99 test set

The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods

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

Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects

Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation

Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation

Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1

Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond

Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C-H Bonds to Olefins

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

Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway

Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds

Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and Its W(IV) Congener (silox)2HW(ɳ2-CH2PMe2) (silox = tBu3SiO)

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

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

Halogen Bonds: Benchmarks and Theoretical Analysis