Discover what the Theory and Computation has to offer.
Deep Learning & Analytics
Machine- and deep learning-based data analysis approaches for linking spectra and images to structural motifs analyzing X-ray scattering data etc.
Theory & Modeling
Theory and modeling of soft materials and assemblies of heterogeneous nanostructures and electron transfer through molecules and nanoscale junctions.
Novel Computational Methods
New methods to determine the structure and energy of reactive intermediates and transition states along the reactive pathways in catalysis to compute electronic structure of molecules and supramolecular assemblies and to compute electronic and optical excitations in nanosystems.