Theses - Chemistry
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Establishing Faithful Simulation of Polar Surfaces in Contact with the Aqueous Phase
Crystal surfaces which generate polar repeat units are fundamentally unstable on electrostatic grounds. As such, they require a charge-compensation mechanism if they are to exist at all. In vacuo, this usually presents as ... -
Quasicentroid Molecular Dynamics
(2020-10-24)We develop a theory for approximating quantum time-correlation functions using the classical dynamics of coordinates subject to thermally averaged Feynman path fluctuations (“the mean field”). This theory approximates the ... -
Electrochemical CO2 reduction on Cucurbit[n]uril modified Gold
The electrochemical conversion of carbon dioxide with renewable electricity offers an attractive route towards sustainable fuel and chemical feedstock production. However, the reaction suffers from slow reaction kinetics, ... -
Electrochemical and Photocatalytic Flow Strategies for Sustainable Substrate Oxidation
The challenge of relinquishing the use of fossil fuels, and the move to a more sustainable energy model, depends on our ability to effectively and economically capture and store renewable forms of energy. Electro- and ...
