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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

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
Performance of the AMOEBA water model in the vicinity of QM solutes: a diagnosis using energy decomposition analysis
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, Chris-Kriton Skylaris, Teresa Head-Gordon & Martin Head-Gordon, 2017, Journal of Chemical Theory and Computation, 13(5), 1963-1979
DOI: 10.1021/acs.jctc.7b00089
Type: article