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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: [email protected]

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

Energy decomposition analysis method for metallic systems
Han Chen & Chris-Kriton Skylaris, 2021, Physical Chemistry Chemical Physics, 2022(24), 1702-1711
DOI: 10.1039/D1CP05112A
Type: article
Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
Jacek Dziedzic, James C Womack, Rozh Ali & Chris-Kriton Skylaris, 2021, The Journal of Chemical Physics, 155(22)
DOI: 10.1063/5.0067781
Type: article
Mechanism of Li nucleation at graphite anodes and mitigation strategies
Chao Peng, Arihant Bhandari, Jacek Dziedzic, John R. Owen, Chris-Kriton Skylaris & Denis Kramer, 2021, Journal of Materials Chemistry A, 9(31), 16798-16804
DOI: 10.1039/D1TA03447B
Type: article
Electrochemistry from first-principles in the grand canonical ensemble
Arihant Bhandari, Chao Peng, Jacek Dziedzic, Lucian Anton, John R. Owen, Denis Kramer & Chris Kriton Skylaris, 2021, Journal of Chemical Physics, 155(2)
DOI: 10.1063/5.0056514
Type: article
Evaluation of methods for viscosity simulations of lubricants at different temperatures and pressures: a case study on PAO-2
Dimitrios Mathas, Walter Holweger, Marcus Wolf, Christof Bohnert, Vasilios Bakolas, Joanna Procelewska, Ling Wang, Scott Bair & Chris-Kriton Skylaris, 2021, Tribology Transactions, 64(6), 1138-1148
DOI: 10.1080/10402004.2021.1922790
Type: article