The Skelton Research Group

First-principles materials modelling and structural dynamics

Meet the group



Dr Jonathan Skelton (PI)


Jonathan Skelton

Jonathan joined the University of Manchester in 2018 on a Presidential Fellowship and was currnetly holds a UKRI Future Leaders Fellowship.

He is interested in using modelling to understand how materials with unusual properties "work", which has a habit of leading to large and/or challenging calculations. He is also interested in spectroscopy and occasionally helps experimental collaborators with measurements.

Jonathan's teaching includes courses on functional molecular materials, phonon theory and applications, and physical chemistry. He also helps design and run computational "experiments" for the 3rd-year undergraduate Chemistry labs.

On the (currently rare) occasions when he is not buried in research and teaching, Jonathan also enjoys cooking, photography and gardening.


Ioanna Pallikara (PhD student)


Ioanna Pallikara

Ioanna completed her undergraduate studies at The University of Manchester. Her 4th-year MChem project involved using atomistic molecular dynamic simulations for the structural determination of giant supramolecular assemblies, under the supervision of Dr Neil Burton.

Her PhD project is focused on using high-throughput quasi-harmonic lattice-dynamics calculations to set up a database of calculated elastic and thermal properties of materials, which will be used to search for new structure-property relationships.

Her interests include playing the piano, singing and baking. She is also an active member and social secretary of the UoM A Cappella and Beatboxing Society.


Matt Brown (PhD student)


Matt Brown

Matt completed his M. Chem. degree at the University of Southampton in 2019.

He is now working with the Skelton and Popelier groups on protocols for matching periodic density-functional theory (DFT) calculations with Interacting Quantum Atoms calculations to identify key interactions in molecular solids and understand the energy differences between polymorphs.

Outside of chemistry, Matt likes to read fantasy books, baking and running.


Jianqin Tang (MSc student)


Jianqin Tang

Jianqin is an M. Sc. student in the group.

He is interested in using modelling to study the thermal transport in "framework" structures such as chathrates and Skutterudites (e.g. CoSb3). By filling the cavities in framework structures with ions or small molecules, the electrical and thermal properties can be tuned for thermoelectric applications.

His project examined the effect of filling CoSb3 with noble gas atoms on the heat transport, aiming to understand the separate influences of the atomic mass and the atomic radius and interaction with the host framework.


Sophie Guilemot (MChem student)


Sophie Guillemot

Sophie is a 4th-year M. Chem. student at Manchester.

She enjoys learning about materials, their properties and how to design materials for specific functions. This is her first time working outside of the lab on a computational project - a new and challenging development!

Outside of her studies, her favourite activities are reading and trying out new cuisines.


Ben Asher (MChem student)


Ben Asher

Ben joined the group as a Masters' student in September 2020, in the final year of his four-year undergraduate degree at the University of Manchester.

His third year was spent out on industrial placement at Scapa UK Ltd., where he worked on designing sub-sea power cables. His Masters' project is on how materials change with temperature, and using modelling to calculate and analyse the thermal properties.

In his spare time, Ben enjoys watching and playing sport, spending time with friends and hiking.


Past Members


Jiayi Cen
(MChem 2019-20)