Informatics and computational methods in physical chemistry: crystal structures, electron impact mass spectra and thermochemistry

Peter Robert Spackman

Research output: ThesisDoctoral Thesis

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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.
Original languageEnglish
QualificationDoctor of Philosophy
Awarding Institution
  • The University of Western Australia
Supervisors/Advisors
  • Jayatilaka, Dylan, Supervisor
  • Karton, Amir, Supervisor
  • Reynolds, Mark, Supervisor
Thesis sponsors
Award date20 Mar 2018
DOIs
Publication statusUnpublished - 2017

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Thermochemistry
Molecular crystals
Physical chemistry
Computational methods
Crystal structure
Geometry
Electrons

Cite this

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AB - This thesis comprises a body of work that investigates the development, assessment, and application of computationalmethods 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.

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