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Research project

Faraday Challenge Multi-Scale Modelling

Research areas:
Lead researcher:
Research funder:
EPSRC
Status:
Active

Staff

Lead researcher

Doctor Denis Kramer

Associate Professor

Connect with Denis

Other researchers

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

  • We are interested in the computational study of chemical processes, especially in problems involving nanostructures and biological molecules. In these problems it is important to be able to provide an accurate description of the interactions between large numbers of atoms. To achieve this we develop theory and computer algorithms for large-scale quantum mechanical calculations as well as hybrid quantum mechanical - classical mechanical (QM/MM) simulation techniques. Many of our developments are incorporated into the ONETEP program which is also used by other researchers in academia and industry.

Connect with Chris

Professor Giles Richardson

Professor

Research interests

  • Modelling renewable energy storage and generation
  • Modelling in biomedicine

Connect with Giles

Collaborating research institutes, centres and groups

Research outputs

Chao Peng,
John R. Owen,
, 2022 , Journal of Materials Chemistry A , 10 (21) , 11426--11436
Type: article
Chao Peng,
Lucian Anton,
John R. Owen,
, 2021 , The Journal of Chemical Physics , 155 (2)
Type: article
Chao Peng,
John R. Owen,
, 2021 , Journal of Materials Chemistry A , 9 (31) , 16798--16804
Type: article
Michael Mercer,
Chao Peng,
Cindy Soares,
Harry Hoster,
, 2020 , Journal of Materials Chemistry A
Type: article
Chao Peng,
Michael Mercer,
, 2020 , Journal of Materials Chemistry A , 8 (16) , 7947--7955
Type: article
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