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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