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Research project

Support for the UKCP consortium

Staff

Lead researcher

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

  • the computational study of chemical processes, especially in problems involving nanostructures and biological molecules. 

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

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
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
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
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
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