Personal profile


Oct. 2010 - Aug 2013

Ph. D. in Computational Chemistry (Department of Chemistry, University of Cambridge, UK)

Thesis title: Exploring computational modelling for the study of phasechange materials for digital-memory applications


Oct. 2006 to Jul. 2010

M. Sci and B. A. Natural Sciences (Trinity College, University of Cambridge, UK)



Sept. 2018 - Present

Presidential Fellow (School of Chemistry, University of Manchester, UK)


Jan. 2017 - Aug. 2018

PDRA in Energy Materials (Department of Chemistry, University of Bath, UK)

Project: Multiscale tuning of interfaces and surfaces for energy applications (EP/P007821/1)


Sept. 2013 - Dec. 2016

PDRA in Metastable Functional Materials (Department of Chemistry, University of Bath, UK)

Project: Applying Long-lived Metastable States with Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials (EP/K004956/1)


Memberships of committees and professional bodies

Associate Fellow of the UK Higher Education Academy

Member of the Royal Society of Chemistry


Research interests

Jonathan is a theory researcher with experience of using first-principles modelling techniques such as density-functional theory (DFT) to study a wide range of materials.

His main interest is in the theory and applications of lattice dynamics for materials modelling - understanding and controlling the interplay between structural dynamics in the solid state and the physical properties that make materials useful for their chosen applications.

Lattice dynamics underpin a wide range of physical phenomena, including how material properties change with temperature (e.g. due to thermal expansion), the driving forces for temperature-induced phase transitions in inorganic and molecular solids, and the vibrational spectra (e.g. IR, Raman) we routinely measure to characterise our samples.

The ability to include structural dynamics in theoretical models will allow materials modellers to do more accurate calculations and to predict and explain a wider range of properties. This is particularly important in theory-led materials design and optimisation, which are becoming increasingly feasible in an age of efficient software and powerful computers.

Jonathan's research aims to use lattice dynamics modelling to address contemporary challenges such as developing efficient thermoelectrics for recovering waste heat as electricity. It also aims to make the methodology more generaly accessible, by benchmarking calculations quantitatively against experimental data and developing open-source software tools for other researchers to use.


Expertise related to UN Sustainable Development Goals

In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):

  • SDG 7 - Affordable and Clean Energy
  • SDG 13 - Climate Action

Areas of expertise

  • QD Chemistry
  • Computational Modelling
  • Materials Science
  • Spectroscopy
  • Thermodynamics
  • Kinetic Modelling
  • QC Physics
  • Condensed Matter
  • Lattice Dynamics
  • Electronic Structure Theory
  • Thermal Transport


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Collaborations and top research areas from the last five years

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