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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: C.Skylaris@soton.ac.uk

Research outputs

2023, eLife, 12
DOI:
Type: article
Gabriele Boschetto, Hong-Tao Xue, Jacek Dziedzic, Michal Krompiec & Chris-Kriton Skylaris, 2017, The Journal of Physical Chemistry C, 1-10
DOI:
Type: article