Research project

Support for the UKCP consortium

Research areas:

Chemistry

Research groups:

Computational Systems Chemistry

Lead researcher:

Professor Chris Skylaris
Research funder:

EPSRC
Status:

Not active

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.

Connect with Chris

Email: c.skylaris@soton.ac.uk

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

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

Understanding adsorption of organics on Pt(111) in the aqueous phase: insights from DFT based implicit solvent and statistical thermodynamics models

Gabriel, Adrian Bramley,

Manh-Thuong Nguyen,

Vassiliki-Alexandra Glezakou,

Roger Rousseau,

& Chris-Kriton Skylaris

, 2022 , Journal of Chemical Theory and Computation , 18 (3) , 1849–1861

DOI: 10.1021/acs.jctc.1c00894

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

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

Atom-projected and angular momentum resolved density of states in the ONETEP code

Jolyon Aarons,

Lucas Garcia Verga,

Nicholas D.M. Hine,

& Chris-Kriton Skylaris

, 2019 , Electronic Structure

DOI: 10.1088/2516-1075/ab34f5

Type: article