Support for the UKCP consortium

Staff

Lead researchers

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

Development of large-scale electronic structure methods, based on Density Functional Theory within the ONETEP program (onetep.org)
Development of atomistic and multiscale simulation methods for materials using quantum and classical methods, and machine-learned potentials
Application of these simulation methods to discover advanced materials in technologically relevant problems such as batteries, hydrogen fuel cells and drud optimisation

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

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

The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields?

Richard Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris & Jonathan W. Essex, 2020, Journal of Chemical Information and Modeling, 60(6), 3131-3144

DOI: 10.1021/acs.jcim.0c00217

Type: article

The ONETEP linear-scaling density functional theory program

Joseph C.A. Prentice, Jolyon Aarons, James C. Womack, Alice E.A. Allen, Lampros Andrinopoulos, Lucian Anton, Robert A. Bell, Arihant Bhandari, Gabriel A. Bramley, Robert J. Charlton, Rebecca J. Clements, Daniel J. Cole, Gabriel Constantinescu, Fabiano Corsetti, Simon M.M. Dubois, Kevin K.B. Duff, José María Escartín, Andrea Greco, Quintin Hill, Louis P. Lee, Edward Linscott, David D. O'Regan, Maximillian J.S. Phipps, Laura E. Ratcliff, Álvaro Ruiz Serrano, Edward W. Tait, Gilberto Teobaldi, Valerio Vitale, Nelson Yeung, Tim J. Zuehlsdorff, Jacek Dziedzic, Peter D. Haynes, Nicholas D.M. Hine, Arash A. Mostofi, Mike C. Payne & Chris Kriton Skylaris, 2020, The Journal of Chemical Physics, 152(17)

DOI: 10.1063/5.0004445

Type: article

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

Reconciling work functions and adsorption enthalpies for implicit solvent: a Pt (111)/water interface case study

Gabriel, Adrian Bramley, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, Roger Rousseau & Chris-Kriton Skylaris, 2020, Journal of Chemical Theory and Computation, 16(4), 2703-2715

DOI: 10.1021/acs.jctc.0c00034

Type: article