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

Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code

Raesibe S. Ledwaba, James C. Womack, Chris-Kriton Skylaris & Phuti E. Ngoepe, 2021, Materials Today Communications, 27

DOI: 10.1016/j.mtcomm.2021.102380

Type: article

Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional

Lennart Gundelach, Chris-Kriton Skylaris, Thomas Fox & Christofer S. Tautermann, 2021, Physical Chemistry Chemical Physics, 23(15), 9381-9393

DOI: 10.1039/D1CP00206F

Type: article

Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations

Han Chen & Chris-Kriton Skylaris, 2021, Physical Chemistry Chemical Physics, 23(14), 8891-8899

DOI: 10.1039/D0CP06630C

Type: article

Strain effects in core-shell PtCo nanoparticles

Tom Henry Ellaby, Aakash Varambhia, Luo Xiaonan, Ludovic Briquet, Misbah Sarwar, Dogan Ozkaya, David Thompsett, Peter D. Nellist & Chris-Kriton Skylaris, 2020, Physical Chemistry Chemical Physics, 2020(42), 24784-24795

DOI: 10.1039/D0CP04318D

Type: article

Electronic structure calculations in electrolyte solutions

Arihant Bhandari, Lucian Anton, Jacek Dziedzic, Chao Peng, Denis Kramer & Chris Kriton Skylaris, 2020, Journal of Chemical Physics, 153(12)

DOI: 10.1063/5.0021210

Type: article