Computation, Prediction and Modelling

We use state-of-the-art computational approaches to predict new materials and develop novel strategies to modulate materials properties. Our work has impacts on a wide variety of advanced manufacturing technologies including energy, environment and electronics.

Our research in this theme aims to discover and design novel materials that contribute to the development of:

  • High strength mechanical fibre
  • Non-volatile memory ferroelectric storage medium
  • Low energy nanoelectronics and spintronics
  • Energy storage and conversion technologies
  • Efficient photo- and electro-catalysts for water splitting
  • Novel catalysts for carbon dioxide reduction

Our researchers study materials properties in:

  • Structure-property relationship
  • Charge, spin and spin-orbit coupling
  • Electronic, mechanical and optical properties.
  • Reaction kinetics and thermodynamics
  • Effects of external stimuli, such as mechanical strain or electric field
  • Reactivity relationships

World-class research

From the ERA (Excellence in Research for Australia) we received a 5 (well above world standard) in theoretical and computational chemistry, condensed matter physics and materials engineering. We also received a 4 (above world standard) in mechanical engineering, physical chemistry (including structural chemistry) and organic chemistry.

Theme leaders

Key research programs

Want to see what we’re working on? Visit one of our themes pages to learn more about our current and previous projects.


Our experts have worked with industry and community partners, including:

  • National University of Singapore
  • University of California (Berkeley)
  • University of California (Irvine)
  • Tsinghua University
  • Shanghai Jiaotong University
  • Hunan University
  • Dalian University of Technology
  • Xiamen University
  • Jilin University
  • Xian Jiaotong University
  • Fudan University, China
  • University of Bremen, Germany
  • Trinity College Dublin, Ireland
  • University of Nevada, Las Vegas, USA
  • University Leipzig, Germany