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Professor Chris-Kriton Skylaris MChem, PhD, Fellow of the HEA

Professor of Computational Chemistry, Head of Teaching (Physical Chemistry)

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Chris-Kriton Skylaris is Professor of Computational Chemistry at the University of Southampton.

Development of large-scale quantum chemistry methods. Simulations of biomolecules and nanostructures



Chris-Kriton Skylaris graduated with a first class Chemistry degree in 1996 from the University of Athens in Greece. He then studied for a PhD in Quantum Chemistry at the University of Cambridge, which he obtained in 1999. Following an EU ICARUS Fellowship at the CINECA supercomputing centre in Bologna in Italy, he carried out postdoctoral research in the Theory of Condensed Matter group at the Cavendish Laboratory at the University of Cambridge, till 2004. He then moved to the Theoretical Chemistry Laboratory of the University of Oxford. He has held a Royal Society University Research Fellowship from 2004 till 2012. In 2006 he was appointed to a Lectureship in Chemistry at the University of Southampton. Chris is currently a Professor of Computational Chemistry and Head of Teaching in Physical Chemistry.

Chris’s research focuses on the development of theory, algorithms and codes for quantum mechanical (QM) calculations from first principles on parallel computers, and their applications in simulations of biomolecules and nanostructures. He has produced significant research contributions towards “black box”, chemically accurate, linear-scaling quantum chemistry approaches, culminating in the development of the ONETEP program, of which he continues to be leading author. 

He is a committee member of the Theoretical Chemistry group of the Royal Society of Chemistry, the CCP9 group of the Institute of Physics, and the UK Car-Parrinello Consortium. He has given numerous invited and plenary talks at international meetings, including the European Materials Research Society meeting in Warsaw (2014) and several American Chemical Society meetings. He is the author of over 70 publications in international peer-reviewed journals. His research has been supported by RCUK (EPSRC, BBSRC, MRC), the Royal Society and NSF, as well as industry where he has collaborative projects with Boehringer Ingelheim, Johnson Matthey and Merck.






Research interests

We are interested in the computational study of chemical processes, especially in problems involving nanostructures and biological molecules. In these problems it is important to be able to provide an accurate description of the interactions between large numbers of atoms. To achieve this we develop theory and computer algorithms for large-scale quantum mechanical calculations as well as hybrid quantum mechanical - classical mechanical (QM/MM) simulation techniques. Many of our developments are incorporated into the ONETEP program which is also used by other researchers in academia and industry.

Research keywords

Ab initio calculations, quantum chemistry, density functional theory, linear-scaling methods, high performance computing, parallel computing, Wannier functions, QM/MM methods, DNA, proteins, carbon nanotubes, nanocrystals, nanostructures.


Research group

Computational Systems Chemistry

Research project(s)

Skylaris: Theory and method development for first principles quantum mechanical calculations

Skylaris: Simulations of nanostructures

Skylaris: Biological Simulations

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Key Publications





Professor Chris-Kriton Skylaris
Chemistry University of Southampton Highfield Southampton SO17 1BJ

Room Number: 27/2031

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