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Filtering by: Alternative title ssim SG 63 Academic Affiliation Chemistry Committee Member Carter, Rich

Using Computational Methods to Elucidate Reaction Mechanisms for Copper Catalyzed Reactions

Creator:

Caspary, Katherine E.

Abstract:

In this report, two studies are presented that utilize computations to predict and elucidate the reaction mechanisms of two different copper catalyzed reactions. Each study provides insight into the various chemical transformations, as well as the how and why behind regioselectivity and isotopic selectivity. The importance of this research is...

Resource Type:

Masters Thesis

Full Text:

15N1) Tröger base 61 from 60, and from 62 mono, triple-isotope labelled 1,2,3-triazole Tröger base 63
Computational Investigations of Transition Metal Catalyses and Amorphous Metal Oxides : Accelerating Scientific Discovery Through Automation

Creator:

Mustard, Thomas J. L.

Abstract:

Automation of computational chemistry, while only an engineering feat, has the potential to accelerating computational research be removing all by the science. The work in this thesis mainly discusses fundamental understanding of complex chemical systems. What is not obvious are the numerous tasks necessary for this fundamental understanding. Under the...

Resource Type:

Dissertation

Full Text:

) .......................................................................... 62 6.4.1 ηScripts Data Containers .............................................................. 63