Computer modelling for the prediction and analysis of spectroscopic data : application to lyotropic aggregates and transition metal centres
In this thesis Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations are used to predict, interpret and analyse a range of Electron Paramagnetic Resonance (EPR) and Nuclear Inelastic Scattering (NIS) spectra of di�erent molecular systems. By relating theory and experiment, the mode...
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University of East Anglia
2017
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| Online Access: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.738672 |