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Research project

Support for the UKCP 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: C.Skylaris@soton.ac.uk

Collaborating research institutes, centres and groups

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

Research outputs

Mutually polarizable QM/MM model with in situ optimized localized basis functions
Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon & Chris-Kriton Skylaris, 2019, The Journal of Chemical Physics, 150(7)
DOI: 10.1063/1.5080384
Type: article
Ethanol, O, and CO adsorption on Pt nanoparticles: effects of nanoparticle size and graphene support
L.G. Verga, A.E. Russell & C.-K. Skylaris, 2018, Physical Chemistry Chemical Physics, 20(40), 25918-25930
DOI: 10.1039/C8CP04798G
Type: article
Insights into the charge-transfer mechanism of organic photovoltaics
Gabriele Boschetto, Michal Krompiec & Chris-Kriton Skylaris, 2018, The Journal of Physical Chemistry C, 122(30), 17024-17034
DOI: 10.1021/acs.jpcc.8b03409
Type: article
Ideal vs real
Tom Ellaby, Jolyon Aarons, Aakash Varambhia, Lewys Jones, Peter D. Nellist, Dogan Ozkaya, Misbah Sarwar, David Thompsett & Chris-Kriton Skylaris, 2018, Journal of Physics: Condensed Matter, 30(15)
DOI: 10.1088/1361-648X/aab251
Type: article
Electronic annealing Fermi Operator Expansion for DFT calculations on metallic systems
Jolyon Aarons & Chris-Kriton Skylaris, 2018, The Journal of Chemical Physics, 148(7)
DOI: 10.1063/1.5001340
Type: article