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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

Professor
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. 

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

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
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
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
Jacek Dziedzic,
Yuezhi Mao,
Yihan Shao,
Jay Ponder,
Teresa Head-Gordon,
Martin Head-Gordon,
& Chris Skylaris
, 2016 , The Journal of Chemical Physics , 145 (12) , 1--19
DOI: 10.1063/1.4962909
Type: article
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
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
James C. Womack,
Narbe Mardirossian,
Martin Head-Gordon,
& Chris Skylaris
, 2016 , The Journal of Chemical Physics , 1--21
DOI: 10.1063/1.4967960
Type: article
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