Resource Type
Degree Department
15 Matching Results
Results open in a new window/tab. Unexpected Results? Search the Catalog Instead.
Results:
1 - 15 of
15
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?
This article maps the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.
Date:
February 8, 2013
Creator:
Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
A Two-Coordinate Nickel Imido Complex That Effects C-H Amination
This article discusses a two-coordinate nickel imido complex that effects C-H amination.
Date:
December 22, 2010
Creator:
Laskowski, Carl A.; Miller, Alexander J.M.; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date:
December 21, 2012
Creator:
Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br
Article on the rate constant for the reaction C2H5 + HBr → C2H6 + Br.
Date:
January 23, 2012
Creator:
Golden, David M.; Peng, Jingping; Goumri, Abdellatif; Yuan, Jessie & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical
Article on calculations predicting 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.
Object Type:
Article
System:
The UNT Digital Library
Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂
Book chapter discussing computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO₂.
Date:
April 26, 2008
Creator:
Marshall, Paul
Object Type:
Book Chapter
System:
The UNT Digital Library
A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes
This article discusses a T-shaped three-coordinate nickel(l) carbonyl complex and the geometric preferences of three-coordinate d9 complexes.
Date:
October 5, 2005
Creator:
Eckert, Nathan A.; Dinescu, Adriana; Cundari, Thomas R., 1964- & Holland, Patrick L.
Object Type:
Article
System:
The UNT Digital Library
An Experimental and Theoretical Study of the Reaction Between NH(X3Σ-) + SO(X3Σ-)
Article on an experimental and theoretical study of the reaction between NH(X3Σ–) + SO(X3Σ–).
Date:
August 3, 2010
Creator:
Blitz, Mark A.; Shannon, Robin J.; Marshall, Paul & Pilling, Michael J.
Object Type:
Article
System:
The UNT Digital Library
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.
Object Type:
Article
System:
The UNT Digital Library
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.
Object Type:
Article
System:
The UNT Digital Library
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.
Object Type:
Article
System:
The UNT Digital Library
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer
Article discussing modeling the deposition of metal atoms on a p-Type organometallic conductor and implications for stability and electron transfer.
Date:
March 10, 2011
Creator:
Chilukuri, Bhaskar & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Chemistry Surrounding Monomeric Copper(l) Methyl, Phenyl, Anilido, Ethoxide, and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands: Reactivity Consistent with Both Early and Late Transition Metal Systems
Article on chemistry surrounding monomeric copper(I) methyl, phenyl, anilido, ethoxide, and phenoxide complexes supported by N-heterocyclic carbene ligands.
Date:
September 27, 2006
Creator:
Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Pierpont, Aaron W. et al.
Object Type:
Article
System:
The UNT Digital Library
Reversible Beta-Hydrogen Elimination of Three-Coordinate Iron(II) Alkyl Complexes: Mechanistic and Thermodynamic Studies
Article discussing mechanistic and thermodynamic studies and reversible beta-hydrogen elimination of three-coordinate iron(II) alkyl complexes.
Date:
October 1, 2004
Creator:
Vela, Javier; Vaddadi, Sridhar; Cundari, Thomas R., 1964-; Smith, Jeremy M.; Gregory, Elizabeth A.; Lachicotte, Rene J. et al.
Object Type:
Article
System:
The UNT Digital Library
Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)
Article discussing the thermodynamic, kinetic, and mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) rearrangements (silox = tBu3SiO; M = Nb, Ta).
Date:
March 10, 2005
Creator:
Hirsekorn, Kurt F.; Veige, Adam S.; Marshak, Michael P.; Koldobskaya, Yelena; Wolczanski, Peter T.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library