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  Partner: UNT College of Arts and Sciences
 Department: Chemistry
 Decade: 2000-2009
 Collection: UNT Scholarly Works
Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes

Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes

Date: August 12, 2005
Creator: Lee, Young-Su; Buongiorno Nardelli, Marco & Marzari, Nicola
Description: Article on band structure and quantum conductance of nanostructures from maximally localized Wannier functions.
Contributing Partner: UNT College of Arts and Sciences
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
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: Article discussing research on the butterfly dimer [(ᵗBu₃SiO)Cr]₂(μ-OSiᵗBu₃)₂ and its oxidative cleavage to (ᵗBu₃SiO)₂Cr(=N-N=CPh₂)₂ and (ᵗBu₃SiO)₂Cr=N(2,6-Ph₂-C₆H₃).
Contributing Partner: UNT College of Arts and Sciences
Calculation of the Viscosity of Binary Liquids at Various Temperatures Using Jouyban-Acree Model

Calculation of the Viscosity of Binary Liquids at Various Temperatures Using Jouyban-Acree Model

Date: May 2005
Creator: Jouyban, Abolghasem; Khoubnasabjafari, Maryam; Vaez-Gharamaleki, Zahra; Fekari, Zohreh & Acree, William E. (William Eugene)
Description: Article discussing the calculation of the viscosity of binary liquids at various temperatures using Jouyban-Acree model.
Contributing Partner: UNT College of Arts and Sciences
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
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation

Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation

Date: January 19, 2002
Creator: Cundari, Thomas R., 1964-; Klinckman, Thomas R. & Wolczanski, Peter T.
Description: This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation.
Contributing Partner: UNT College of Arts and Sciences
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
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
Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model

Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model

Date: December 21, 2007
Creator: Sprunger, Laura M.; Proctor, Amy; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: Article on the characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
Chemical Toxicity Correlations for Several Fish Species Based on the Abraham Solvation Parameter Model

Chemical Toxicity Correlations for Several Fish Species Based on the Abraham Solvation Parameter Model

Date: September 1, 2005
Creator: Hoover, Kaci R.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: Article on chemical toxicity correlations for several fish species based on the Abraham solvation parameter model.
Contributing Partner: UNT College of Arts and Sciences