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

Atomistic simulations on the carbidisation processes in Pd nanoparticles

Apostolos Kordatos, Khaled Mohammed, Reza Vakili, Alexandre Goguet, Haresh Manyar, Emma Gibson, Marina Carravetta, Peter Wells & Chris Kriton Skylaris, 2023, RSC Advances, 13(9), 5619-5626

DOI: 10.1039/d2ra07462a

Type: article

Ab initio study of lithium intercalation into a graphite nanoparticle

Julian Holland, Arihant Bhandari, Denis Kramer, Victor Milman, Felix Hanke & Chris Kriton Skylaris, 2022, Materials Advances, 3(23), 8469-8484

DOI: 10.1039/d2ma00857b

Type: article

BRD4: Quantum mechanical protein-ligand binding free energies using the full-protein DFT-based QM-PBSA method

Lennart Gundelach, Thomas Fox, Chris-Kriton Skylaris & Christofer Tautermann, 2022, Physical Chemistry Chemical Physics, 24(41), 25240-25249

DOI: 10.1039/D2CP03705J

Type: article

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