Multi-scale simulations of magnetic property in 2D materials Design and discovery of high temperature magnetic materials Controlling electronic and magnetic property with external stimuli Valley polarization and spin-valley coupling Quantum …
Operando modelling of zeolite hydrolysis Modelling of zeolite synthesis processes NMR characterization of zeolites Machine Learning-assisted materials discovery
Structure prediction and support of Xray crystallography Electronic and magnetic properties of MOFs
Ab initio global structure optimisation of clusters in zeolites Modelling of sintering/migration kinetics of encapsulated particles Dynamics of cluster diffusion and growth on oxide surfaces Machine learning-driven cluster modelling under …
Density functional global optimisation DFT software development and implementation (TURBOMOLE) Development of neural network potentials and active/delta learning methods Machine learning based enhanced sampling schemes for reactive modelling Development of …
