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Research project

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

Staff

Lead researchers

Professor Jonathan Essex

Professor
Research interests
  • Molecular simulations of biological systems
  • Computer aided drug discovery
  • Method development in molecular simulations
Connect with Jonathan

Email: J.W.Essex@soton.ac.uk

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: C.Skylaris@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: formulation, proof of concept, and a pilot implementation
Yuezhi Mao, Paul R. Horn, Narbe Mardirossian, Teresa Head-Gordon, Chris Skylaris & Martin Head-Gordon, 2016, The Journal of Chemical Physics, 145(4), 1-18
DOI: 10.1063/1.4959125
Type: article
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