The Nicholls Group

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Department of Materials - University of Oxford

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Welcome to the Nicholls Group website

The Nicholls Group uses quantum mechanical simulations and characterisation techniques to predict and study the structure and bonding of materials at the nanoscale. 

We aim to use this information to understand the macroscopic properties of materials, leading to improvements in existing systems and the design of new materials.  We study a variety of materials, as well as developing methods to interpret experimental data. 

  • Modelling - Modelling and simulation is a central part of our research.  We use quantum mechanics (density functional theory) to simulate materials, defects and experimental data.  In all cases, the aim of the modelling is to solve a Materials Science problem.  More…
  • Functional Materials - We work, with companies such as Rolls Royce and other academic research groups to understand the how the structure and bonding of materials change as a result of degradation from the operating environment. More…
  • Energy Materials - Energy materials are used for energy applications.  Our research focuses on two areas: battery materials and catalysts for fuel cells. More…
Nicholls group photo 2022