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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
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

The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields?
Richard Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris & Jonathan W. Essex, 2020, Journal of Chemical Information and Modeling, 60(6), 3131-3144
DOI: 10.1021/acs.jcim.0c00217
Type: article
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
Biomolecular simulations
David J. Huggins, Philip C. Biggin, Marc A. Dämgen, Jonathan W. Essex, Sarah A. Harris, Richard H. Henchman, Syma Khalid, Antonija Kuzmanic, Charles A. Laughton, Julien Michel, Adrian J. Mulholland, Edina Rosta, Mark S.P. Sansom & Marc W. van der Kamp, 2018, Wiley Interdisciplinary Reviews: Computational Molecular Science, 1-23
DOI: 10.1002/wcms.1393
Type: article
Evaluating anti-CD32b F(ab) conformation using molecular dynamics and small-angle X-ray scattering
Emma, Jill Sutton, Richard Bradshaw, Christian Orr, Björn Frendéus, Gunilla Larsson, Ingrid Teige, Mark Cragg, Ivo Tews & Jonathan W. Essex, 2018, Biophysical Journal, 115(2), 289-299
DOI: 10.1016/j.bpj.2018.03.040
Type: article
Electronically excited states in solution via a smooth dielectric model combined with equation-of-motion coupled cluster theory
J. Coleman Howard, James C. Womack, Jacek Dziedzic, Chris-Kriton Skylaris, Benjamin P. Pritchard & T. Daniel Crawford, 2017, Journal of Chemical Theory and Computation, 13(11), 5572–5581
DOI: 10.1021/acs.jctc.7b00833
Type: article