View all research projects
Research project

EP/J015059/1 - A Platform for future development and application of the ONETEP software

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

A novel fold for acyltransferase-3 (AT3) proteins provides a framework for transmembrane acyl-group transfer
2023, eLife, 12
DOI: 10.7554/eLife.81547
Type: article
Effect of polymerization statistics on the electronic properties of copolymers for organic photovoltaics
Gabriele Boschetto, Hong-Tao Xue, Jacek Dziedzic, Michal Krompiec & Chris-Kriton Skylaris, 2017, The Journal of Physical Chemistry C, 1-10
DOI: 10.1021/acs.jpcc.6b10851
Type: article