Browsing by Author "Hall, Michael B."
Now showing items 41-51 of 51
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Ehnbom, Lars Erik Andreas (2021-11-17)This dissertation begins with the first comprehensive review of molecular gyroscopes. The following two chapters feature combined experimental/computational studies. In the first, equilibria involving gyroscope-like complexes ...
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Kok, Randall Arthur (Texas A&M University. Libraries, 1984)Hartree-Fock-Roothaan (HFR) and generalized molecular orbital with configuration interaction (GMO-CI) calculations are reported for several group VIB transition metal compounds. These calculations demonstrate the feasability ...
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Chinn, John Willi (Texas A&M University. Libraries, 1982)Nonempirical, approximate, Fenske-Hall molecular orbital (FHMO) calculations were used to determine the complex and component fragment wavefunctions for the series of 18-electron, polyene-transition metal complexes, ...
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Surawatanawong, Panida (2010-07-14)The electronic structures and reaction mechanisms of transition-metal complexes can be calculated accurately by density functional theory (DFT) in cooperation with the continuum solvation model. The palladium catalyzed ...
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Streszewski, Marcin (Texas A&M University. Libraries, 1988)Hydrogen chemisorption, the magnetism of small metal clusters, and the many-body problem were studied with the use of the Hubbard Hamiltonian. The chemisorption of hydrogen on transition metals was studied within the ...
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Lamas, Eduardo J. (Texas A&M University, 2007-09-17)In the last few years the quest towards a hydrogen based economy has intensified interest for effective and less expensive catalysts for fuel cell applications. Due to its slow kinetics, alternative catalysts for the oxygen ...
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Wei, Chunyang (Texas A&M University, 2006-10-30)Chemical reactivity hazards have posed a significant challenge for industries that manufacture, store, and handle reactive chemicals. Without proper management and control of reactivity, numerous incidents have caused ...
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Tin, Antimony, Bismuth, and Tellurium Lewis Acids in sigma-Accepting Ligands for Transition Metals Lin, Tzu-Pin (2012-10-19)The interactions between ligands and transition metals have been an essential subject in inorganic chemistry. Other than the commonly known L-type (two-electron donors) and X-type ligands (one-electron donors), Z-type ...
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Ludvig, Maria Margaret (Texas A&M University. Libraries, 1987)The acid-base properties of transition metal hydrides are of import to the understanding the nature of the metal-hydride bond. Some neutral transition metal hydrides behave as Bronsted acids, and cationic-metal hydrides ...
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Vastine, Benjamin Alan (2009-05-15)The results from density functional theory (DFT) studies into C–H bond activation, hydrogen transfer, and alkyne–to–vinylidene isomerization are presented in this work. The reaction mechanism for the reductive elimination ...
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Melton, Tammy Janine (Texas A&M University. Libraries, 1986)The structure of [gamma]-carboxypeptidase A from bovine pancreas has been determined by single-crystal X-ray crystallography at 2.0 [angstrom] with a final Residual R factor of 0.250. Multiple isomorphous replacement, an ...