Chris-Kriton Skylaris

Research interests

the computational study of chemical processes, especially in problems involving nanostructures and biological molecules.

Accepting applications from PhD students.

Research

Research groups

Member of:

Research interests

the computational study of chemical processes, especially in problems involving nanostructures and biological molecules.

Current research

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 projects

Active projects

Supporting research communities with large-scale DFT in the next decade and beyond

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

Particles At Exascale on HPC (PAX-HPC)

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

PDRA funded by PNNL

Researchers:

Professor Chris Skylaris

The UK Car-Parrinello HEC Consortium

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

Faraday Challenge Multi-Scale Modelling

Researchers:

Professor Chris Skylaris ,

Professor Giles Richardson

Sponsor: EPSRC

Nitridic and Carbidic Interstitial Pd Nanoparticles for Directed Catalysis

Researchers:

Doctor Peter Wells

Doctor Marina Carravetta ,

Professor Chris Skylaris

Sponsor: EPSRC

Completed projects

516002.k5809/kk Royal Society Fellowship

Researchers:

Professor Chris Skylaris

Sponsor: Royal Society

G0502205 Towards Protein Simulation

Researchers:

Professor Chris Skylaris

Sponsor: Medical Research Council

C Skylaris 2007/R1

Researchers:

Professor Chris Skylaris

Sponsor: Royal Society

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

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

EP/G055882/1 - ONETEP - Skylaris

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

C Skylaris Royal Society followship renewal 2009

Researchers:

Professor Chris Skylaris

Sponsor: Royal Society

EP/I006613/1 - Skylaris - Sustainable Domain Specific software generation

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

EP/J015059/1 - A Platform for future development and application of the ONETEP software

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

Chris Skylaris - Support for the UKCP Consortium - EPSRC - EP/K013556/1

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

C Skylaris - Archer eCSE 2016

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

Excitations in Complex Environments: Multiphysics embedding for large scale electronic structure

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

Support for the UKCP consortium

Researchers:

Professor Chris Skylaris

Sponsor: EPSRC

Boegringer Ingelheim Research Studentship Agreement - Skylaris

Researchers:

Professor Chris Skylaris

C Skylaris - RSC Small Grant for Scientific Activities 2016

Researchers:

Professor Chris Skylaris

Sponsor: Royal Society of Chemistry

Prof S. Gadola: Structure-Activity relationships for CD1c-lipid binding BB/J017302/1

Researchers:

Professor Chris Skylaris ,

Professor Bruno Linclau ,

Professor Jonathan Essex

Sponsor: Biotechnology & Biological Sciences Research Council

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

Researchers:

Professor Jonathan Essex

Professor Chris Skylaris

Sponsor: EPSRC

Combining quantum and classical methods to study bacterial membrane enzymes

Researchers:

Professor Chris Skylaris

Sponsor: Leverhulme Trust

Salah Mansour: CRUK: A new class of tumour-associated lipid antigens for recognition by CD1c-restriced T Cells

Researchers:

Doctor Salah Mansour

Doctor Ivo Tews ,

Professor Jonathan Essex ,

Professor Chris Skylaris ,

Professor Bruno Linclau

Sponsor: Cancer Research UK

Supervision

Current PhD Students

Benjamin Craig

Energy Storage & its Apps

Catriona Buchanan Gibbon

Next Gen Comp Modelling

Bud MacAulay

PhD Eng & Env

Oliver Jacob Melling

PhD Chemistry

James Bramley

PhD Chemistry

Brad Ayers

PhD Chemistry

Julian Oliver Holland

PhD Chemistry

Joseph Edward Arnold

PhD Chemistry

Nabeel Anwar

PhD TMCS

Davide Sarpa

PhD Chemistry

Tom Demeyere

PhD Chemistry

Biography

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

Development of large-scale quantum chemistry and multiscale simulations methods, motivated by the need to provide solutions to challenging chemistry problems such as new materials, catalysis and drug design

Chris-Kriton Skylaris studied Chemistry at the National and Kapodistrian University of Athens in Greece and received a first class MChem degree in 1996. He received a PhD in Quantum Chemistry from the University of Cambridge 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 has held a Royal Society University Research Fellowship from 2004 till 2012, first at the University of Oxford and then at the University of Southampton. In 2006 he was appointed to a Lectureship in Chemistry at the University of Southampton. Chris is currently a Professor of Computational Chemistry.

Chris’s research focuses on the development of theory, algorithms and codes for quantum mechanical (QM) calculations from first principles on parallel computers. He is a founding and leading author of the ONETEP program for large-scale (linear-scaling) quantum chemistry simulations. While his developments are based on fundamental science, they are often motivated by the need to provide solutions to challenging chemistry problems such as new materials, catalysis and drug design. Many of these problems require simulations of many orders of magnitude in time- and length-scales so another focus of his research is to develop multiscale simulation approaches where the quantum simulations which cover the microscopic electronic and atomistic scale are coupled with simulation methods suitable for larger scales.

He is a committee member of the CCP9 group, and the UK Car-Parrinello Consortium. He regularly presents the work of his research group at invited and plenary talks at national and international conferences. He is the author of over 150 publications in international peer-reviewed journals. His research has been supported by RCUK (EPSRC, BBSRC, MRC), the Faraday Institution, the Royal Society, NSF, CNPq, as well as industry where he has collaborative projects with Boehringer Ingelheim, BIOVIA, AWE, Schaeffler, Johnson Matthey, Astex, AZ, and Merck.

Professor Chris Skylaris

Research interests

Connect with Chris

Research

Research groups

Research interests

Current research

Research projects

Active projects

Completed projects

Publications

Supervision

Current PhD Students

Biography