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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

Research outputs

Meta-analysis: the molecular organization of non-fullerene acceptors
Pierluigi Mondelli, Gabriele Boschetto, Peter N. Horton, Priti Tiwana, Chris-Kriton Skylaris, Simon J. Coles, Michal Krompiec & Graham Morse, 2019, Materials Horizons
DOI: 10.1039/C9MH01439J
Type: article
How does polymorphism affect the interfacial charge-transfer states in organic photovoltaics?
Gabriele Boschetto, Michal Krompiec & Chris-Kriton Skylaris, 2019, The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.9b07709
Type: article
Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports
Tom Ellaby, Ludovic Briquet, Misbah Sarwar, David Thompsett & Chris-Kriton Skylaris, 2019, The Journal of Chemical Physics, 151(11)
DOI: 10.1063/1.5120571
Type: article
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
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