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Research project

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

Staff

Lead researcher

Professor Jonathan Essex

Head of School

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Other researchers

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

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

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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
Effect of polymerization statistics on the electronic properties of copolymers for organic photovoltaics
Gabriele Boschetto,
Hong-Tao Xue,
Jacek Dziedzic,
Michal Krompiec,
& Chris-Kriton Skylaris
, 2017 , The Journal of Physical Chemistry C , 1--10
DOI: 10.1021/acs.jpcc.6b10851
Type: article
Evaluating parameterization protocols for hydration free energy calculations with the AMOEBA polarizable force field
Richard T. Bradshaw,
& Jonathan W. Essex
, 2016 , Journal of Chemical Theory and Computation , 12 (8) , 3871--3883
DOI: 10.1021/acs.jctc.6b00276
Type: article
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