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