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

Peter Robert Spackman

doi:10.4225/23/5acc5a32c0cf1

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

Peter Robert Spackman

School of Molecular Sciences

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 language	English
Qualification	Doctor of Philosophy
Awarding Institution	The University of Western Australia
Supervisors/Advisors	Jayatilaka, Dylan, Supervisor Karton, Amir, Supervisor Reynolds, Mark, Supervisor
Thesis sponsors	Australian Government Research Training Program
Award date	20 Mar 2018
DOIs	https://doi.org/10.4225/23/5acc5a32c0cf1
Publication status	Unpublished - 2017

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

KW - molecular shapes

KW - coupled cluster

KW - mass spectra

KW - informatics

KW - crystal structure

KW - virtual screening

KW - electrostatic potential

U2 - 10.4225/23/5acc5a32c0cf1

DO - 10.4225/23/5acc5a32c0cf1

M3 - Doctoral Thesis

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

Abstract

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