@phdthesis{059828eb3f924c4ba6ec7a65ea38d96d,
title = "Beyond X-rays: a critical analysis of quantum chemistry based X-ray structure refinement and wavefunction fitting techniques.",
abstract = "This thesis explores ways to improve the structure and properties derived from X-ray diffractionexperiments; focusing on how improvements in the theoretical toolkit enable structure refinement instatistical agreement with equivalent independent neutron diffraction experiments. New methods areexplored for non-standard cases, including cocrystals with many molecules in the unit cell andcovalent network solids. The initial wavefunction refinement procedure is then revisited and furtherextended. With quantum crystallography reaching a critical development stage, there is growingimpetus to standardise these methods, particularly for complicated cases. This thesis providespreliminary steps towards this goal.",
keywords = "X-ray wavefunction refinement, Hirshfeld atom, X-ray constrained wavefunction",
author = "Max Davidson",
year = "2023",
doi = "10.26182/tpt8-dw89",
language = "English",
school = "The University of Western Australia",
}