Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution (open access)

Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution

This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.
Date: March 8, 2000
Creator: Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
System: The UNT Digital Library
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane? (open access)

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.
System: The UNT Digital Library
Carbon Dioxide Migration Pathways in Proteins (open access)

Carbon Dioxide Migration Pathways in Proteins

Article discussing research on carbon dioxide migration pathways in proteins.
Date: March 4, 2012
Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
System: The UNT Digital Library
Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta) (open access)

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.
System: The UNT Digital Library
Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt (open access)

Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt

This article discusses the net hydrogenation of Pt-NHPh bond catalyzed by elemental Pt.
Date: March 11, 2010
Creator: Webb, Joanna R.; Pierpont, Aaron W.; Munro-Leighton, Colleen; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Boyle, Paul D.
System: The UNT Digital Library
The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods (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.
System: The UNT Digital Library
Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes (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.
System: The UNT Digital Library
Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites (open access)

Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites

Article on a modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites.
Date: March 11, 2010
Creator: Uddin, Jamal; Baskes, Michael I.; Srivilliputhur, Srinivasan; Cundari, Thomas R., 1964- & Wilson, Angela K.
System: The UNT Digital Library
Halogen Bonds: Benchmarks and Theoretical Analysis (open access)

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.
System: The UNT Digital Library
Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions (open access)

Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions

Article on reactions of SO₃ with the O/H radical pool under combustion conditions.
Date: March 9, 2007
Creator: Hindiyarti, Lusi; Glarborg, Peter & Marshall, Paul
System: The UNT Digital Library
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer (open access)

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-
System: The UNT Digital Library