Research project

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

Research groups:

Computational Systems Chemistry
Lead researcher:

Professor Jonathan Essex
Other researchers:

Professor Chris Skylaris
Research funder:

EPSRC
Status:

Not active

Staff

Lead researcher

Professor Jonathan Essex

Professor

Connect with Jonathan

Email: J.W.Essex@soton.ac.uk

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.

Connect with Chris

Email: C.Skylaris@soton.ac.uk

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