Abstract
This thesis comprises a body of work that investigates the development, assessment, and application of computational
methods and processes in chemistry. The work may be broadly separated into two parts: the first exploring a novel and efficient description of molecular shape and properties within molecular crystals, and the second focused on the assessment of state-of-the-
art quantum chemical predictions for small molecular geometries, energies and electron impact mass spectra.
methods and processes in chemistry. The work may be broadly separated into two parts: the first exploring a novel and efficient description of molecular shape and properties within molecular crystals, and the second focused on the assessment of state-of-the-
art quantum chemical predictions for small molecular geometries, energies and electron impact mass spectra.
Original language | English |
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Qualification | Doctor of Philosophy |
Awarding Institution |
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Supervisors/Advisors |
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Thesis sponsors | |
Award date | 20 Mar 2018 |
DOIs | |
Publication status | Unpublished - 2017 |