Computational Chemistry and Physics are interdisciplinary fields that use computer-based models and simulations to study and predict the behaviour of physical and chemical systems.

In computational chemistry, scientists use mathematical models and algorithms to understand the properties and reactions of molecules and materials. This includes simulating molecular structures, calculating energies, and predicting reaction pathways. Techniques such as quantum chemistry, molecular dynamics, and Monte Carlo simulations allow researchers to explore chemical processes at the atomic and electronic level, often with greater detail and lower cost than experimental methods.

Computational physics similarly applies numerical methods to solve complex physical problems that may be too difficult or impossible to solve analytically. This includes modelling systems in areas such as fluid dynamics, solid-state physics, astrophysics, and thermodynamics. Computational tools enable researchers to test hypotheses, analyse phenomena, and visualise processes across a wide range of scales—from subatomic particles to galaxies.

Together, these fields play a crucial role in advancing science and technology. They are widely used in materials science, drug discovery, renewable energy research, and beyond. By combining theory with high-performance computing, computational chemistry and physics offer powerful insights into the natural world, enabling discoveries that support innovation in both industry and academia.

Principal Investigators working in this research area include: