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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

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
Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports
Tom Ellaby,
Ludovic Briquet,
Misbah Sarwar,
David Thompsett,
& Chris-Kriton Skylaris
, 2019 , The Journal of Chemical Physics , 151 (11)
DOI: 10.1063/1.5120571
Type: article
Mutually polarizable QM/MM model with in situ optimized localized basis functions
Jacek Dziedzic,
Teresa Head-Gordon,
Martin Head-Gordon,
& Chris-Kriton Skylaris
, 2019 , The Journal of Chemical Physics , 150 (7)
DOI: 10.1063/1.5080384
Type: article
How does polymorphism affect the interfacial charge-transfer states in organic photovoltaics?
Gabriele Boschetto,
Michal Krompiec,
& Chris-Kriton Skylaris
, 2019 , The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.9b07709
Type: article
Meta-analysis: the molecular organization of non-fullerene acceptors
Pierluigi Mondelli,
Gabriele Boschetto,
Peter N. Horton,
Priti Tiwana,
Chris-Kriton Skylaris,
Simon J. Coles,
Michal Krompiec,
& Graham Morse
, 2019 , Materials Horizons
DOI: 10.1039/C9MH01439J
Type: article