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

Performance of the AMOEBA water model in the vicinity of QM solutes: a diagnosis using energy decomposition analysis

Yuezhi Mao, Yihan Shao, Jacek Dziedzic, Chris-Kriton Skylaris, Teresa Head-Gordon & Martin Head-Gordon, 2017, Journal of Chemical Theory and Computation, 13(5), 1963-1979

DOI: 10.1021/acs.jctc.7b00089

Type: article