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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: [email protected]

Collaborating research institutes, centres and groups

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