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    Informing the design of amino-acid fingerprinting reagents using density functional theory by Lily Hunnisett

    Published 2021
    “…Fluorescent methods offer significant improvement over their non-fluorescent counter parts and the focus of several previous studies have been to develop new fluorescent FFRs via a synthetic trial-and-error process. In this study, a computational Density Functional Theory (DFT) approach is used to work towards predicting the fluorescence activity of a system in an attempt to contribute to the development process.Aiming to inform the fluorescent FFR design process, this study asks: Is time-dependant DFT (TDDFT) able to replicate non-fluorescent behaviour of existing FFRs by identifying non-radiative features along their excited state potential energy surface (PES)? …”
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