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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 w…
  • Development of atomistic and multiscale simulation methods for materials using quantum and cl…
  • Application of these simulation methods to discover advanced materials in technologically rel…
Connect with Chris

Email: C.Skylaris@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

Voltage-driven evolution of lithium nanoparticle morphology and SEI precursors
Brad Ayers, Arihant Bhandari, Gilberto Teobaldi & Chris Kriton Skylaris, 2026, Journal of Materials Chemistry A, 14(15), 8678-8688
DOI: 10.1039/d5ta09820c
Type: article
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
Energy decomposition analysis method for metallic systems
Han Chen & Chris-Kriton Skylaris, 2021, Physical Chemistry Chemical Physics, 2022(24), 1702-1711
DOI: 10.1039/D1CP05112A
Type: article