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

505 Downloads (Pure)

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Publication status	Unpublished - 2017

Access to Document

10.4225/23/5acc5a32c0cf1

THESIS - DOCTOR OF PHILOSOPHY - SPACKMAN Peter Robert - 2018
This work is protected by Copyright. You may print or download ONE copy of this document for the purpose of your own non-commercial research or study. Any other use requires permission from the copyright owner. The Copyright Act requires you to attribute any copyright works you quote or paraphrase.

Cite this

@phdthesis{78842a4fc43e4e889aaf107f1ee105b7,

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

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.",

keywords = "molecular shapes, coupled cluster, mass spectra, informatics, crystal structure, virtual screening, electrostatic potential",

author = "Spackman, \{Peter Robert\}",

year = "2017",

doi = "10.4225/23/5acc5a32c0cf1",

language = "English",

school = "The University of Western Australia",

}

TY - BOOK

T1 - Informatics and computational methods in physical chemistry: crystal structures, electron impact mass spectra and thermochemistry

AU - Spackman, Peter Robert

PY - 2017

Y1 - 2017

N2 - 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.

AB - 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.

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

ER -

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

Abstract

Access to Document

Fingerprint

Cite this