Research project

SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces - Essex/Skylaris - EPSRC

Research groups:

Computational Systems Chemistry
Lead researchers:

Professor Jonathan Essex
Other researchers:

Professor Chris Skylaris
Research funder:

EPSRC
Status:

Not active

Staff

Lead researchers

Professor Jonathan Essex

Professor

Connect with Jonathan

Email: [email protected]

Other 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

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

Research outputs

Anharmonic infrared spectroscopy through the Fourier transform of time correlation function formalism in ONETEP

Valerio Vitale, Jacek Dziedzic, Simon M.-M. Dubois, Hans Fangohr & Chris-Kriton Skylaris, 2015, Journal of Chemical Theory and Computation, 11(7), 3321-3332

DOI: 10.1021/acs.jctc.5b00391

Type: article