Research project

Support for the UKCP consortium

Research groups:

Computational Systems Chemistry
Lead researchers:

Professor Chris Skylaris
Research funder:

EPSRC
Status:

Not active

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

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