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

Peter Robert Spackman

Research output: Thesis › Doctoral 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

Fingerprint

Thermochemistry
Molecular crystals
Physical chemistry
Computational methods
Crystal structure
Geometry
Electrons

Cite this

Spackman, Peter Robert. / Informatics and computational methods in physical chemistry: crystal structures, electron impact mass spectra and thermochemistry. 2017.
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Spackman, PR 2017, 'Informatics and computational methods in physical chemistry: crystal structures, electron impact mass spectra and thermochemistry', Doctor of Philosophy, The University of Western Australia. https://doi.org/10.4225/23/5acc5a32c0cf1

Informatics and computational methods in physical chemistry: crystal structures, electron impact mass spectra and thermochemistry. / Spackman, Peter Robert.

2017.

Research output: Thesis › Doctoral Thesis

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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.

KW - molecular shapes

KW - coupled cluster

KW - mass spectra

KW - informatics

KW - crystal structure

KW - virtual screening

KW - electrostatic potential

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Spackman PR. Informatics and computational methods in physical chemistry: crystal structures, electron impact mass spectra and thermochemistry. 2017. https://doi.org/10.4225/23/5acc5a32c0cf1

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  • THESIS - DOCTOR OF PHILOSOPHY - SPACKMAN Peter Robert - 2018

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