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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

Practical approach to large-scale electronic structure calculations in electrolyte solutions via continuum-embedded linear-scaling density functional theory
Jacek Dziedzic, Arihant Bhandari, Lucian Anton, Chao Peng, James C Womack, Marjan Famili, Denis Kramer & Chris-Kriton Skylaris, 2020, The Journal of Physical Chemistry C, 124(14), 7860-7872
DOI: 10.1021/acs.jpcc.0c00762
Type: article
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