Open menu
View all research projects
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

Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional
Lennart Gundelach,
Chris-Kriton Skylaris,
Thomas Fox,
& Christofer S. Tautermann
, 2021 , Physical Chemistry Chemical Physics , 23 (15) , 9381--9393
DOI: 10.1039/D1CP00206F
Type: article
Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code
Raesibe S. Ledwaba,
James C. Womack,
Chris-Kriton Skylaris,
& Phuti E. Ngoepe
, 2021 , Materials Today Communications , 27
DOI: 10.1016/j.mtcomm.2021.102380
Type: article
Evaluation of methods for viscosity simulations of lubricants at different temperatures and pressures: a case study on PAO-2
Dimitrios Mathas,
Walter Holweger,
Marcus Wolf,
Christof Bohnert,
Vasilios Bakolas,
Joanna Procelewska,
Ling Wang,
Scott Bair,
& Chris-Kriton Skylaris
, 2021 , Tribology Transactions , 64 (6) , 1138--1148
DOI: 10.1080/10402004.2021.1922790
Type: article
Electron localisation descriptors in ONETEP: a tool for interpreting localisation and bonding in large-scale DFT calculations
Rebecca J. Clements,
James C Womack,
& Chris-Kriton Skylaris
, 2020 , Electronic Structure , 2 (027001)
DOI: 10.1088/2516-1075/ab8d19
Type: article
Strain effects in core-shell PtCo nanoparticles
Tom Henry Ellaby,
Aakash Varambhia,
Luo Xiaonan,
Ludovic Briquet,
Misbah Sarwar,
Dogan Ozkaya,
David Thompsett,
Peter D. Nellist,
& Chris-Kriton Skylaris
, 2020 , Physical Chemistry Chemical Physics , 2020 (42) , 24784--24795
DOI: 10.1039/D0CP04318D
Type: article