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By Andrew James Logsdail

during this thesis, Andrew Logsdail demonstrates that computational chemistry is a strong software in modern nanoscience, complementing experimental observations and aiding consultant destiny experiments. the purpose of this actual PhD is to additional our realizing of structural and compositional personal tastes in gold nanoparticles, in addition to the compositional and chemical ordering personal tastes in bimetallic nanoalloys shaped with different noble metals, comparable to palladium and platinum. Highlights contain: calculations of the structural personal tastes and optical-response of gold nanoparticles and gold-containing nanoalloys; the layout and implementation of novel numerical algorithms for the structural characterisation of gold nanoparticles from electron microscopy pictures; and digital constitution calculations investigating the interplay of gold nanoparticles with graphene and graphite substrates.The effects provided right here have major implications for destiny examine at the chemical and actual homes of gold-based nanoparticles and are of curiosity to many researchers engaged on experimental and theoretical points of nanoscience.

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