You limited your search to:

  Partner: UNT College of Arts and Sciences
 Department: Chemistry
 Decade: 2000-2009
 Collection: UNT Scholarly Works
3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate

3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate

Date: May 18, 2005
Creator: Rosenfeld, Devon C.; Wolczanski, Peter T.; Barakat, Khaldoon A.; Buda, Corneliu & Cundari, Thomas R., 1964-
Description: This article discusses research on 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg).
Contributing Partner: UNT College of Arts and Sciences
Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers

Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers

Date: 2004
Creator: Nakhmanson, Serge M.; Buongiorno Nardelli, Marco & Bernholc, Jerry
Description: Article on ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers.
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: This article discusses research on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides. For this research, the authors use a new model chemistry called the correlation consistent Composite Approach (ccCA).
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: This article discusses a comparison of density functional theory with single- and multireference correlation consistent composite approaches.
Contributing Partner: UNT College of Arts and Sciences
Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study

Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study

Date: October 6, 2007
Creator: Cundari, Thomas R., 1964-; Grimes, Thomas V. & Gunnoe, T. Brent
Description: This article discusses a computational study on the activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH2) bonds of d6 transition metals as a potential key step in hydrocarbon functionalization.
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
Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph

Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph

Date: June 5, 2008
Creator: Foley, Nicholas A.; Ke, Zhuofeng; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
Description: This article discusses aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph.
Contributing Partner: UNT College of Arts and Sciences
Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions

Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions

Date: January 21, 2009
Creator: Kohler, Mark C.; Grimes, Thomas V.; Wang, Xiaoping; Cundari, Thomas R., 1964- & Stockland, Robert A., Jr.
Description: This article discusses arylpalladium phosphonate complexes as reactive intermediates in phosphorus-carbon bond forming reactions.
Contributing Partner: UNT College of Arts and Sciences
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: This article discusses bonding and structure of copper nitrenes.
Contributing Partner: UNT College of Arts and Sciences
FIRST PREV 1 2 3 4 5 NEXT LAST