Research project

The UK Car-Parrinello HEC Consortium

Research groups:
Lead researchers:

Professor Chris Skylaris
Research funder:

EPSRC
Status:

Active

Staff

Lead researchers

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

Development of large-scale electronic structure methods, based on Density Functional Theory within the ONETEP program (onetep.org)
Development of atomistic and multiscale simulation methods for materials using quantum and classical methods, and machine-learned potentials
Application of these simulation methods to discover advanced materials in technologically relevant problems such as batteries, hydrogen fuel cells and drud optimisation

Connect with Chris

Email: [email protected]

Collaborating research institutes, centres and groups

Digital and Data-Driven Methods

We make leading contributions in wide-ranging applications that connect to other important themes in the School of Chemistry and Chemical Engineering, such as materials, catalysis, and health.

Research outputs

Mechanisms of Li deposition on graphite anodes

Arihant Bhandari, Jacek Dziedzic, John R. Owen, Denis Kramer & Chris Kriton Skylaris, 2024, Journal of Materials Chemistry A, 12(43), 30073-30081

DOI: 10.1039/d4ta04834b

Type: article

Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite - PAO-2 lubricant

Dimitrios Mathas, Davide Sarpa, Walter Holweger, Marcus Wolf, Christof Bohnert, Vasilios Bakolas, Joanna Procelewska, Joerg Franke, Philipp Rödel & Chris-Kriton Skylaris, 2023, RSC Advances, 13(48), 33994-34002

DOI: 10.1039/d3ra06929j