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Filtering by: Funding statement Financial support through a grant from the NIH (R01GM097637) is gratefully acknowledged. Remove constraint Funding statement: Financial support through a grant from the NIH (R01GM097637) is gratefully acknowledged. Advisor Cheong, Paul Ha Yeon Remove constraint Advisor: Cheong, Paul Ha Yeon

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  • Application of Density Functional Theory to Exploration of Reactions

    Creator:
    Feoktistova, Taisiia
    Abstract:
    My work has focused on using density functional theory to elucidate mechanisms of organocatalytic and transition metal catalyzed reactions by considering competing mechanisms. In each of the three presented studies computational investigation complemented experimental work by predicting stereoselectivity or revealing origins of stereo, regio, or chemoselectivity. A study on the...
    Resource Type:
    Dissertation
    Full Text:
    acknowledges financial support from the Bert and Emelyn Christensen and Vicki & 14 Patrick F. Stone

  • Strategic Application of Computations to Diverse Chemical Systems

    Creator:
    Brueckner, Alexander C.
    Abstract:
    My work has focused on streamlining the study of organic compound structure, properties, and reactions by 1) understanding and using available computational software, 2) developing software packages to facilitate data manipulation as well as augment public programs, and 3) applying public and in-house developed software to further the understanding of...
    Resource Type:
    Dissertation
    Full Text:
    detector is more than the sum of its parts. A continuation of the supramolecular detector work

  • 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:
    Grant P20GM103418. PHYC is the Bert and Emelyn Christensen professor of OSU, and gratefully