Non-adiabatic chemical processes: chemistry beyond the Born–Oppenheimer approximation

Automated and scalable predictive modeling in drug discovery with cloud computing, micro-services and Big Data frameworks

A multiscale modelling platform for Materials Chemistry

Grid research

Virtual Chemsitry

A unified theory of the rare-earth elements

Multiscale modeling of Magnetization Dynamics

Computational Design Optimization and Inverse Problems for Wave Propagation Problems