Beyond X-rays: a critical analysis of quantum chemistry based X-ray structure refinement and wavefunction fitting techniques.

Research output: ThesisDoctoral Thesis

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Abstract

This thesis explores ways to improve the structure and properties derived from X-ray diffraction
experiments; focusing on how improvements in the theoretical toolkit enable structure refinement in
statistical agreement with equivalent independent neutron diffraction experiments. New methods are
explored for non-standard cases, including cocrystals with many molecules in the unit cell and
covalent network solids. The initial wavefunction refinement procedure is then revisited and further
extended. With quantum crystallography reaching a critical development stage, there is growing
impetus to standardise these methods, particularly for complicated cases. This thesis provides
preliminary steps towards this goal.
Original languageEnglish
QualificationDoctor of Philosophy
Awarding Institution
  • The University of Western Australia
Supervisors/Advisors
  • Jayatilaka, Dylan, Supervisor
  • Moggach, Stephen, Supervisor
Thesis sponsors
Award date13 Dec 2023
DOIs
Publication statusUnpublished - 2023

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