About
We make leading contributions in wide-ranging applications that connect to other important themes in the School of Chemistry and Chemical Engineering, such as materials, catalysis, and health.
These applications use the group's expertise in simulation methods, covering a wide range from electronic structure to the large-scale behaviour of complex systems. They also involve process integration and systems analysis. The work involves developing machine learning and using large-scale data to improve our understanding of chemical systems and processes.
As the academic lead of the Physical Sciences Data Infrastructure, we develop national facilities to drive data science and machine learning methods across the whole discipline.
People, projects and publications
People
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Professor Chris Skylaris
Professor of Computational ChemistryDevelopment of large-scale electronic structure methods, based on Density Functional Th
Accepting applications from PhD studentsEmail: C.Skylaris@soton.ac.ukTel: +44 23 8059 9381 -
Miss Fidaus Abubakar
Catalysis
DFT calculations and Microkinetic Modelling
Email: F.Abubakar@soton.ac.uk -
Professor Graeme Day
Professor of Chemical Modellingcrystal structure prediction
materials discovery
Accepting applications from PhD studentsEmail: G.M.Day@soton.ac.ukTel: +44 23 8059 9174 -
Professor Jeremy Frey
Professor of Physical ChemistryEmail: J.G.Frey@soton.ac.ukTel: +44 23 8059 3209 -
Professor Jonathan Essex
ProfessorMolecular simulations of biological systems
Computer aided drug discovery
Accepting applications from PhD studentsEmail: J.W.Essex@soton.ac.ukTel: +44 23 8059 2794 -
Doctor Karl Michael Ziems
Lecturer in Computational ChemistryUltrafast dynamics
Quantum computing
Quantum chemistry
Accepting applications from PhD studentsEmail: K.M.Ziems@soton.ac.uk -
Doctor Sergio Vernuccio
Associate Professor in Chemical EngineeringComplex reaction kinetics
Microkinetic modelling
Accepting applications from PhD studentsEmail: S.Vernuccio@soton.ac.ukTel: +44 23 8059 9549 -
Professor Simon Coles
Professor of Structural ChemistryThe work we do is highly collaborative and multidisciplinary and can broadly be split i
Accepting applications from PhD studentsEmail: sjc5@soton.ac.ukTel: +44 23 8059 6721 -
Doctor Xi Yu
Lecturer in Chemical EngineeringLow carbon fuels
Granulation and tableting
Accepting applications from PhD studentsEmail: Xi.Yu@soton.ac.uk
Related research institutes, centres and groups
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Spectroscopy, Spectrometry, and Structure
We develop and apply state-of-the-art tools and methods to provide chemical and structural insights into materials, biological and environmental systems -
Energy and Electrochemistry
We have a strong interest in the fundamentals of electrochemical science and technology including interactions with biological systems, cavitation, microelectrode techniques, new technique development and scanning methods. -
Sustainability and Materials
The Sustainability and Materials group uses emerging chemical technologies to address world challenges in catalysis, clean energy, carbon capture, and healthcare diagnostics. -
Organic and Biological Chemistry
We focus on the synthesis and discovery of novel compounds, the development of sustainable methodologies, and the application of organic chemistry to explore and manipulate biological systems.