Research project

Support for the UKCP consortium

Research groups:

Computational Systems Chemistry
Lead researchers:

Professor Chris Skylaris
Research funder:

EPSRC
Status:

Not active

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

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

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

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

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

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