Position: PhD student
Affiliations: University of Leeds | Diamond Light Source
Research Interests: XPS | NEXAFS | Hydrogen Bonding | Density functional theory
Email: firstname.lastname@example.org | email@example.com
School of Chemical and Process Engineering
University of Leeds
Location: 2.12a| Energy Building
Links: University of Leeds | Diamond Light Source | LinkedIn
Paul graduated from Lancaster University in 2019 with a first class MSci (Hons) degree in Natural Sciences, with studies having focussed on Physics and Analytical Chemistry. Particular areas of interest include ab-initio computational modelling of molecules using density functional theory and X-ray spectroscopic analysis techniques. In his undergraduate final year research project, he worked on the development of advanced exchange correlation functionals in density functional theory, primarily to be used to model valence excitations in the UV-Vis region.
Msci (Hons) in Natural Sciences – Lancaster University (2015-2019)
Current Project (2019 – Present):
Title – NEXAFS Crystallography: A novel approach to refinement of proton positions in organic crystal structures
Outline – The aim of my research is to investigate the use of Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy and X-ray Photoelectron Spectroscopy (XPS) coupled with Density Functional Theory (DFT) quantum chemical calculations to accurately determine organic crystal structures, with particular interest in the proton location within hydrogen bonds.
Supervisors: Prof Sven L. M. Schroeder | Dr Elizabeth J. Shotton | Dr Joanna Stevens | Dr Andrew Scott
MSci Research Project – Developing more accurate exchange correlation functionals through new exchange partitionings (2018 – 2019)
Paul is a PhD student jointly supervised by Diamond Light Source and the University of Leeds; he sits within the Industrial Liaison group at Diamond and the molecular Process and Materials Engineering group at Leeds. During his undergraduate degree, Paul developed a solid understanding of physical and computational chemistry methods, and the physics behind it, leading to the award of a first class MSci (Hons) Natural Sciences degree from Lancaster University in 2019.
The PhD entitled:`NEXAFS Crystallography: A novel approach to refinement of proton positions in organic crystal structures’, will investigate the use of Near Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy coupled with Density Functional Theory (DFT) quantum chemical calculations to accurately determine organic crystal structures, with particular interest in the proton position in hydrogen bonds.
Throughout the research, the high throughput branch of beamline
B-07 at Diamond will be utilised for the measurement of NEXAFS.
Proton Transfer on the Edge of the Salt/Co-Crystal Continuum: X-ray Photoelectron Spectroscopy (XPS) of Three Isonicotinamide Salts
P. Edwards, L. K. Saunders, A. Pallipurath, A. J. Britton, E. A. Willneff, E. J. Shotton, S. L. M. Schroeder
Crystal Growth & Design 21 (2021) 6332-6340.
Determination of H-Atom Positions in Organic Crystal Structures by NEXAFS Combined with Density Functional Theory: a Study of Two-Component Systems Containing Isonicotinamide
Paul T. Edwards, Lucy K. Saunders, David C. Grinter, Pilar Ferrer, Georg Held, Elizabeth J. Shotton, and Sven L. M. Schroeder
Journal of Physical Chemistry A 2022 xxxx,xxx,xxx-xxx