The advances in nanotechnology have pushed materials science to the point where structural control at atomic precision is becoming feasible. This appears to mark the ultimate reachable limit for the atomistic design of materials with predestined properties. Twisting van der Waals homo- and heterolayers of 2D crystals against each other results in moiré structures and alternation of electronic properties of these materials. This is commonly referred to as twistronics. Existence of relation between the twist angle and the electronic properties has been predicted theoretically and experimentally.

In the Theoretical Chemistry group, we explore innovative materials, with a particular emphasis on two-dimensional systems, for use in energy storage and generation, catalysis, isotope separation, and nano(opto)electronic devices. To achieve this, we utilize a range of quantum-mechanical techniques to analyze the structural, electronic, vibronic, and optical characteristics of materials.