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Research project

EP/F038038/1 - Support for the UK Car-Parrinello Consortium - Skylaris

Staff

Lead researcher

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

Research outputs

A variational method for density functional theory calculations on metallic systems with thousands of atoms
A. Ruiz-Serrano,
& C.-K. Skylaris
, 2013 , The Journal of Chemical Physics , 139 (5) , 54107
DOI: 10.1063/1.4817001
Type: article
Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies
S.J. Fox,
Chris Pittock,
C.S. Tautermann,
T. Fox,
C. Christ,
N.O.J. Malcolm,
J. W. Essex,
& C.-K. Skylaris
, 2013 , The Journal of Physical Chemistry B , 117 (32) , 9478--9485
DOI: 10.1021/jp404518r
Type: article
Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules
Stephen J. Fox,
Chris Pittock,
Thomas Fox,
Christofer S. Tautermann,
Noj Malcolm,
& Chris-Kriton Skylaris
, 2011 , The Journal of Chemical Physics , 135 (22) , 224107--[13pp]
DOI: 10.1063/1.3665893
Type: article
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