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Research project

Support for the UKCP consortium

Staff

Lead researcher

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

  • the computational study of chemical processes, especially in problems involving nanostructures and biological molecules. 

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

Atom-projected and angular momentum resolved density of states in the ONETEP code
Jolyon Aarons,
Lucas Garcia Verga,
Nicholas D.M. Hine,
& Chris-Kriton Skylaris
, 2019 , Electronic Structure
DOI: 10.1088/2516-1075/ab34f5
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
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
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
DL_MG: a parallel multigrid Poisson and Poisson−Boltzmann solver for electronic structure calculations in vacuum and solution
James C. Womack,
Lucian Anton,
Jacek Dziedzic,
Phil J. Hasnip,
Matt I. J. Probert,
& Chris-Kriton Skylaris
, 2018 , Journal of Chemical Theory and Computation , 1412--1432
DOI: 10.1021/acs.jctc.7b01274
Type: article