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 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

Computational Systems Chemistry

Our research activities cover a range of computational techniques and theories, from multi-scale modelling to semiconductor and metallic nanoparticles.

Research outputs

Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy

Jacek Dziedzic, James C Womack, Rozh Ali & Chris-Kriton Skylaris, 2021, The Journal of Chemical Physics, 155(22)

DOI: 10.1063/5.0067781

Type: article

Mechanism of Li nucleation at graphite anodes and mitigation strategies

Chao Peng, Arihant Bhandari, Jacek Dziedzic, John R. Owen, Chris-Kriton Skylaris & Denis Kramer, 2021, Journal of Materials Chemistry A, 9(31), 16798-16804

DOI: 10.1039/D1TA03447B

Type: article

Electrochemistry from first-principles in the grand canonical ensemble

Arihant Bhandari, Chao Peng, Jacek Dziedzic, Lucian Anton, John R. Owen, Denis Kramer & Chris Kriton Skylaris, 2021, Journal of Chemical Physics, 155(2)

DOI: 10.1063/5.0056514

Type: article

Evaluation of methods for viscosity simulations of lubricants at different temperatures and pressures: a case study on PAO-2

Dimitrios Mathas, Walter Holweger, Marcus Wolf, Christof Bohnert, Vasilios Bakolas, Joanna Procelewska, Ling Wang, Scott Bair & Chris-Kriton Skylaris, 2021, Tribology Transactions, 64(6), 1138-1148

DOI: 10.1080/10402004.2021.1922790

Type: article

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