Theoretical calculations of excited states and fluorescence spectroscopy using density functional theory

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Theoretical calculations of excited states and fluorescence spectroscopy using density functional theory

Absorption and emission spectra from the lowest energy transition in BODIPY have been simulated in the gas and water phase using a quantum mechanics/molecular mechanics approach, with DFT and the maximum overlap method (MOM). A post-SCF spin-purification to MOM yields transition energies in agreemen...

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Bibliographic Details
Main Author:	Briggs, Edward A.
Format:	Thesis (University of Nottingham only)
Language:	English
Published:	2016
Subjects:	Chemistry Physics Physical Chemistry Chemical Physics Density Functional Theory Computational Chemistry Excited States Fluorescence Dispersion.
Online Access:	https://eprints.nottingham.ac.uk/36284/

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