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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

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
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
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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