Guiding experimental endeavours with automated, accessible, virtual experiments. We investigate material properties and provide mechanistic insight using high-performance computing and data science.
Force field parameterization
Automated generation of molecular interaction parameters by gradient and cognitive methods.
Computer-aided formulation
Using molecular simulation for mechanistic and structural insights in industrially relevant chemical systems.
Consumable computing
Helping wet-lab chemists access the power of computational methods.
Phase separation
Predicting ternary-phase diagrams from molecular simulation.
GPU acceleration
Integrating GPU acceleration with high-performance computing.