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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

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
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 , The Journal of Chemical Physics , 155 (2)
DOI: 10.1063/5.0056514
Type: article
Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations
Han Chen,
& Chris-Kriton Skylaris
, 2021 , Physical Chemistry Chemical Physics , 23 (14) , 8891--8899
DOI: 10.1039/D0CP06630C
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