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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 w…
  • Development of atomistic and multiscale simulation methods for materials using quantum and cl…
  • Application of these simulation methods to discover advanced materials in technologically rel…
Connect with Chris

Email: C.Skylaris@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

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
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
DFT calculation of oxygen adsorption on platinum nanoparticles
Lucas Garcia Verga, Jolyon Aarons, M Sarwar, D. Thompsett, Andrea E. Russell & Chris-Kriton Skylaris, 2018, Faraday Discussions, 1-15
DOI: 10.1039/C7FD00218A
Type: article
Electronically excited states in solution via a smooth dielectric model combined with equation-of-motion coupled cluster theory
J. Coleman Howard, James C. Womack, Jacek Dziedzic, Chris-Kriton Skylaris, Benjamin P. Pritchard & T. Daniel Crawford, 2017, Journal of Chemical Theory and Computation, 13(11), 5572–5581
DOI: 10.1021/acs.jctc.7b00833
Type: article
Predicting the oxygen-binding properties of platinum nanoparticle ensembles by combining high-precision electron microscopy and density functional theory
Jolyon Aarons, Lewys Jones, Aakash Varambhia, Katherine E. MacArthur, Dogan Ozkaya, Misbah Sarwar, Chris-Kriton Skylaris & Peter D. Nellist, 2017, Nano Letters, 17(7), 4003-4012
DOI: 10.1021/acs.nanolett.6b04799
Type: article