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Research project

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

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