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.

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

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

Practical approach to large-scale electronic structure calculations in electrolyte solutions via continuum-embedded linear-scaling density functional theory

Jacek Dziedzic,

Arihant Bhandari,

Lucian Anton,

Chao Peng,

James C Womack,

Marjan Famili,

Denis Kramer,

& Chris-Kriton Skylaris

, 2020 , The Journal of Physical Chemistry C , 124 (14) , 7860--7872

DOI: 10.1021/acs.jpcc.0c00762

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

Electronic structure calculations in electrolyte solutions

Arihant Bhandari,

Lucian Anton,

Jacek Dziedzic,

Chao Peng,

Denis Kramer,

& Chris Kriton Skylaris

, 2020 , The Journal of Chemical Physics , 153 (12)

DOI: 10.1063/5.0021210

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