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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

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
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
A Monte Carlo Resampling approach for the calculation of hybrid classical and quantum free energies
Christopher Cave-Ayland, Chris Skylaris & Jonathan Essex, 2016, Journal of Chemical Theory and Computation, 1-10
DOI: 10.1021/acs.jctc.6b00506
Type: article
Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field
Noor Mohamed, Richard Bradshaw & Jonathan Essex, 2016, Journal of Computational Chemistry, 37(32), 2749-2758
DOI: 10.1002/jcc.24500
Type: article
Use of the rVV10 nonlocal correlation functional in the B97M-V density functional: defining B97M-rV and related functionals
Narbe Mardirossian, Luis Ruiz Pestana, James C. Womack, Chris-Kriton Skylaris, Teresa Head-Gordon & Martin Head-Gordon, 2016, The Journal of Physical Chemistry Letters, 2017(8), 35-40
DOI: 10.1021/acs.jpclett.6b02527
Type: article