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  Partner: UNT College of Arts and Sciences
 Department: Chemistry
 Decade: 2000-2009
 Collection: UNT Scholarly Works
Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical

Calculations Predict 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., 1943-
Description: Article on calculations predicting a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical.
Contributing Partner: UNT College of Arts and Sciences
Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

Date: January 19, 2008
Creator: DeYonker, Nathan J.; Mintz, Benjamin; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: This article discusses the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules. The authors applied the ccCA to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr.
Contributing Partner: UNT College of Arts and Sciences
The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods

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

Date: March 17, 2006
Creator: DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: This article discusses the correlation consistent composite approach (ccCA) as an alternative for computing molecular energies.
Contributing Partner: UNT College of Arts and Sciences
The correlation-consistent composite approach: Application to the G3/99 test set

The correlation-consistent composite approach: 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.
Description: This article discusses the correlation-consistent composite approach.
Contributing Partner: UNT College of Arts and Sciences
The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)

The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)

Date: January 12, 2006
Creator: Sydora, Orson L.; Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
Description: This article discusses the butterfly dimer.
Contributing Partner: UNT College of Arts and Sciences
Synthesis of the Five-Coordinate Ruthenium (II) Complexes [(PCP)Ru(CO)(L)][BAr'4] {PCP = 2,6-(CH2PtBu2)2 C6H3, BAr'4 = 3,5-(CF3)2C6H3, L= ɳ1-CICH2CI, ɳ 1-N2, or μ-Cl-Ru(PCP)(CO)}: Reactions with Phenyldiazomethane and Phenylacetylene

Synthesis of the Five-Coordinate Ruthenium (II) Complexes [(PCP)Ru(CO)(L)][BAr'4] {PCP = 2,6-(CH2PtBu2)2 C6H3, BAr'4 = 3,5-(CF3)2C6H3, L= ɳ1-CICH2CI, ɳ 1-N2, or μ-Cl-Ru(PCP)(CO)}: Reactions with Phenyldiazomethane and Phenylacetylene

Date: October 6, 2005
Creator: Zhang, Jubo; Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent; Boyle, Paul D.; Petersen, Jeffrey L. et al.
Description: This article discusses complexes and reactions.
Contributing Partner: UNT College of Arts and Sciences
Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods, Groups 11 and 12 Transition Metals

Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods, Groups 11 and 12 Transition Metals

Date: April 29, 2005
Creator: Buda, Corneliu; Kazi, Abul B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
Description: This article discusses stability studies of transition-metal isomers.
Contributing Partner: UNT College of Arts and Sciences
Function of Conserved Residues of Human Glutathione Synthetase: Implications for the ATP-grasp Enzymes

Function of Conserved Residues of Human Glutathione Synthetase: Implications for the ATP-grasp Enzymes

Date: February 27, 2004
Creator: Dinescu, Adriana; Cundari, Thomas R., 1964-; Bhansali, Vikas S.; Luo, Jia-Li & Anderson, Mary E.
Description: This article discusses human glutathione synthetase, an enzyme that belongs to the glutathione synthetase ATP-binding domain-like superfamily.
Contributing Partner: UNT College of Arts and Sciences
Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr] [Na(benzene)] and [(tBu3SiO)3Cr] [Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr

Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr] [Na(benzene)] and [(tBu3SiO)3Cr] [Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr

Date: March 24, 2005
Creator: Sydora, Orson L.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Buda, Corneliu & Cundari, Thomas R., 1964-
Description: This article discusses low-coordinate chromium siloxides.
Contributing Partner: UNT College of Arts and Sciences
Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2

Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2

Date: February 19, 2009
Creator: Frazier, Brenda A.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
Description: This article discusses unusual electronic features and reactivity of the dipyridylazaallyl ligand.
Contributing Partner: UNT College of Arts and Sciences
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