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Physical Sciences and Mathematics Commons™

Open Access. Powered by Scholars. Published by Universities.®

Chemistry

2009

Ab initio

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Full-Text Articles in Physical Sciences and Mathematics

Computational Studies On Fatty Acid Synthesis: From Mechanisms To Drug Design, Matthew Edward Mckenzie Jan 2009

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 Dec 2008

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 Dec 2008

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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