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Research project

Faraday Challenge Multi-Scale Modelling

Staff

Other researchers

Professor Giles Richardson

Professor

Research interests

  • Modelling renewable energy storage and generation
  • Modelling in biomedicine
Connect with Giles

Email: G.Richardson@soton.ac.uk

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

Li nucleation on the graphite anode under potential control in Li-ion batteries
Arihant Bhandari, Chao Peng, Jacek Dziedzic, John R. Owen, Denis Kramer & Chris Kriton Skylaris, 2022, Journal of Materials Chemistry A, 10(21), 11426-11436
DOI: 10.1039/d2ta02420a
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
Voltage hysteresis during lithiation/delithiation of graphite associated with meta-stable carbon stackings
2020, Journal of Materials Chemistry A
DOI: 10.1039/D0TA10403E
Type: article
Lithium intercalation edge effects and doping implications for graphite anodes
Chao Peng, Michael Mercer, Chris-Kriton Skylaris & Denis Kramer, 2020, Journal of Materials Chemistry A, 8(16), 7947-7955
DOI: 10.1039/C9TA13862E
Type: article