Materials modelling and simulation aims to develop fundamental relationships between the atomic structure and properties of molecules and materials.
From understanding these relationships, advanced materials with enhanced and new properties can be designed.
Our multi-disciplinary team comprises researchers with expertise in Chemistry, Physics, Biophysics, Chemical Engineering, Mathematics and Computational Science.
Our projects involve simulations of materials for biomedical and industrial applications. We are particularly interested in understanding interactions of engineered nanoparticles with biological environment which is crucial for development of efficient and safe nanotechnologies. We employ electronic structure calculations, classical molecular mechanics and dynamics, Monte Carlo and other computational approaches to study various classes of soft and solid state matter.
Our research is supported by the Australian Research Council (ARC), National Health and Medical Research Council (NHMRC), CSIRO and industry.