Degree Department
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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
Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂
Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.
Date:
January 11, 2013
Creator:
Rissanen, Matti P.; Amedro, Damien; Krasnoperov, Lev N.; Marshall, Paul & Timonen, Raimo S.
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.
System:
The UNT Digital Library
A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺
This article studies neodymium monofluoride dictation as a model of the Nd-F bond in NDFₓ.
Date:
May 10, 2013
Creator:
Schoendorff, George; South, Christopher & Wilson, Angela K.
System:
The UNT Digital Library
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study
This article discusses cooperative carbon capture capabilities in metal organic frameworks decorated with amino acid side chains.
Date:
June 5, 2013
Creator:
Drummond, Michael L.; Cundari, Thomas R., 1964- & Wilson, Angela K.
System:
The UNT Digital Library
Selective Extraction of N₂ from Air by Diarylimine Iron Complexes
This article discusses selective extraction of N₂ from air by diarylimine iron complexes.
Date:
January 30, 2013
Creator:
Bartholomew, Erika R.; Volpe, Emily C.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate
Article on the mechanism of hydrogenolysis of an iridium methyl bond and evidence for a methane complex intermediate.
Date:
January 11, 2013
Creator:
Campos, Jesus; Kundu, Sabuj; Pahls, Dale R.; Brookhart, Maurice S.; Carmona, Ernesto & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Developing indicators of the impact of scholarly communication is a massive technical challenge - but it's also much simpler than that
Article on developing indicators of the impact of scholarly communication and the technical challenges.
Date:
June 12, 2013
Creator:
Holbrook, J. Britt
System:
The UNT Digital Library
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
Ptᴵᴵ-Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate RIng Size on Catalyst Activity and Longevity
Article discussing Ptᴵᴵ-catalyzed ethylene hydrophenylation.
Date:
May 3, 2013
Creator:
McKeown, Bradley A.; Gonzalez, Hector Emanuel; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Sabat, Michal
System:
The UNT Digital Library