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Research project

The UK Car-Parrinello HEC Consortium

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]

Research outputs

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
Type: article