Physical Sciences and Mathematics | Open Access Articles

Density Functional Investigations Of Pure And Ligated Clusters, Kristen Casalenuovo

Theses and Dissertations

Atomic clusters are attractive candidates for building motifs for new nano-assembled materials with desirable properties. At this nano-regime of matter, the size, shape, and composition of clusters changes their electronic structure and hence their properties. Computational modeling must work hand in hand with experiment to provide robust descriptions of the geometries and energetics of atomic clusters and how they might behave in a nano-assembled material. To this end, we have investigated three distinct species as model systems: antimony oxides SbxOy (x = 1, 2; y = 0 - 3), metal ion-solvent complexes Mm(NH3)n (M = Bi, Pb; m = 1 …

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Computational Studies On Fatty Acid Synthesis: From Mechanisms To Drug Design, Matthew Edward Mckenzie

LSU Doctoral Dissertations

The first committed steps of the Fatty Acid synthesis pathway involves the de/carboxylation reactions of biotin. By understanding this step, potential novel antimicrobial agents could be discovered. The current tools of drug discovery can only help the research in finding and modifying potential hits. Finding a lead candidate from these programs are often equated to finding a needle in a haystack, which is due to the many assumptions used in molecular docking. The fundamental reaction kinetics can not be described by these techniques and a detailed study of the decarboxylation reaction is investigated using ab initio molecular dynamics. In this …

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Density Functional Calculation Of The Structure And Electronic Properties Of CuNON (N = 1−4) Clusters, Gyun-Tack Bae, Randall W. Hall

Randall W. Hall

The formation, stability, and reactivity of chlorinated phenoxyl radicials was studied using ab initio methods. All 19 congeners from mono- to penta-chlorinated species were considered. The radical species are formed in combustion reactions via unimolecular scission of the phenoxyl-hydrogen bond or hydrogen atom abstraction by hydrogen atom or hydroxyl radical. The resulting radicals are stable with respect to unimolecular decomposition and reaction with molecular oxygen is relatively slow. Activation energies are similar to those of the phenoxyl radical for both the decomposition pathway and the reaction with molecular oxygen at the more reactive para-position. Calculations were performed with the model …

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Ab Initio Study Of The Formation And Degradation Reactions Of Chlorinated Phenols, Cheri A. Mcferrin, Randall W. Hall, Barry Dellinger

Randall W. Hall

The formation, stability, and reactivity of chlorinated phenoxyl radicials was studied usingab initio methods. All 19 congeners from mono- to penta-chlorinated species were considered. The radical species are formed in combustion reactions via unimolecular scission of the phenoxyl-hydrogen bond or hydrogen atom abstraction by hydrogen atom or hydroxyl radical. The resulting radicals are stable with respect to unimolecular decomposition and reaction with molecular oxygen is relatively slow. Activation energies are similar to those of the phenoxyl radical for both the decomposition pathway and the reaction with molecular oxygen at the more reactive para-position. Calculations were performed with the …

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Full-Text Articles in Physical Sciences and Mathematics

Density Functional Investigations Of Pure And Ligated Clusters, Kristen Casalenuovo

Theses and Dissertations

Computational Studies On Fatty Acid Synthesis: From Mechanisms To Drug Design, Matthew Edward Mckenzie

LSU Doctoral Dissertations

Density Functional Calculation Of The Structure And Electronic Properties Of CuNON (N = 1−4) Clusters, Gyun-Tack Bae, Randall W. Hall

Randall W. Hall

Ab Initio Study Of The Formation And Degradation Reactions Of Chlorinated Phenols, Cheri A. Mcferrin, Randall W. Hall, Barry Dellinger

Randall W. Hall