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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

Research outputs

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
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, Journal of Chemical Physics, 145(12), 1-19
DOI: 10.1063/1.4962909
Type: article
Advanced potential energy surfaces for molecular simulation
Alex Albaugh, Henry A. Boateng, Richard Bradshaw, Omar N. Demerdash, Jacek Dziedzic, Yuezhi Mao, Daniel T. Margul, Jason Swails, Qiao Zeng, David A. Case, Peter Eastman, Lee-Ping Wang, Jonathan Essex, Martin Head-Gordon, Vijay S. Pande, Jay W. Ponder, Yihan Shao, Chris Skylaris, Ilian T. Todorov, Mark E. Tuckerman & Teresa Head-Gordon, 2016, The Journal of Physical Chemistry B, 120(37), 9811-9832
DOI: 10.1021/acs.jpcb.6b06414
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
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