Research project

Support for the UKCP consortium

Research groups:

Computational Systems Chemistry
Lead researcher:

Professor Chris Skylaris
Research funder:

EPSRC
Status:

Not active

Staff

Lead researcher

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

the computational study of chemical processes, especially in problems involving nanostructures and biological molecules.

Connect with Chris

Email: [email protected]

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

Mutually polarizable QM/MM model with in situ optimized localized basis functions

Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon & Chris-Kriton Skylaris, 2019, The Journal of Chemical Physics, 150(7)

DOI: 10.1063/1.5080384

Type: article

Ethanol, O, and CO adsorption on Pt nanoparticles: effects of nanoparticle size and graphene support

L.G. Verga, A.E. Russell & C.-K. Skylaris, 2018, Physical Chemistry Chemical Physics, 20(40), 25918-25930

DOI: 10.1039/C8CP04798G

Type: article

Insights into the charge-transfer mechanism of organic photovoltaics

Gabriele Boschetto, Michal Krompiec & Chris-Kriton Skylaris, 2018, The Journal of Physical Chemistry C, 122(30), 17024-17034

DOI: 10.1021/acs.jpcc.8b03409

Type: article

Ideal vs real

Tom Ellaby, Jolyon Aarons, Aakash Varambhia, Lewys Jones, Peter D. Nellist, Dogan Ozkaya, Misbah Sarwar, David Thompsett & Chris-Kriton Skylaris, 2018, Journal of Physics: Condensed Matter, 30(15)

DOI: 10.1088/1361-648X/aab251

Type: article

Electronic annealing Fermi Operator Expansion for DFT calculations on metallic systems

Jolyon Aarons & Chris-Kriton Skylaris, 2018, The Journal of Chemical Physics, 148(7)

DOI: 10.1063/1.5001340

Type: article