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Sam Hall

I am a second-year PhD student in the MAS CDT, under the supervision of Dr Reinhard Maurer. My research focuses on computational spectroscopic characterisation of metal-supported sp2 carbon nanostructures for functionalised thin-films and electrodes.

My project focuses on using dispersion corrected Density Functional Theory (DFT) to predict spectral features of different X-ray spectroscopic techniques such as X-ray photoelectric spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. The principles of theses two techniques are similar and both give information regarding the electronic structure of the studied molecule with NEXAFS spectroscopy allowing for more in-depth analysis on properties such as bond lengths/angles and adsorption geometry. A schematic of the principles and example spectra of XPS and NEXAFS are shown in figure 1 below.


Figure 1: Principles and example spectra of XP and NEXAFS spectroscopy, showing the differences of either emission or excitation of the core electron. (K. Diller, J. Chem. Phys., 146, 21470 (2017))

Throughout my project, I aim to investigate and benchmark different methods to approach the core hole when calculating these types of spectra to determine the best method to obtain agreement with experimental data. Secondly, I aim to probe the spectral features of various molecules and varying metal surface and gain a comprehensive knowledge of how molecules interact on metal surfaces and how that translates to the spectra that are recorded.

Academic Background

2018 - Present

Analytical Science PhD University of Warwick
2017 - 2018 Molecular Analytical Science MSc University of Warwick
2012 - 2016 Chemistry with a Year Abroad MChem

University of Leicester

  • Oklahoma State University

Previous Research

MSc Projects - 2 x 10 Week Mini Projects

Project 1: Chemical Stability of Spent Nuclear Fuels: Computational Study of Uranium Hydride Corrosion (Dr Reinhard Maurer - Maurer Group).

Project 2: In situ Observation of Ceramic Bending Tests Using X-ray Computer Tomography (Dr Claire Dancer - Ceramics Group).

MChem Project: Investigation into Salt-Water Complexes using Liquid Helium Nanodroplets (Professor Andrew Ellis - Spectroscopy and Dynamics Group)

Extra-Curricular Activities

I am part of the University of Warwick Amateur Boxing Club and Trampolining Club and also enjoy the guitar and long-distance running, having completed various half and full marathons.

Main pic

Sam Hall


Top Floor Senate House

University of Warwick



s dot hall dot 4 at warwick dot ac dot uk

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