The principal effort of the Alexandrova research program is the design of new functional materials. One focus is on heterogeneous (electro)catalysis, especially the dynamics of interfaces in operando conditions. Here, a significant emphasis is on environmentally important problems such reactive capture of CO2. Another important direction is the design of qubits with increasing chemical complexity, and their assemblies, as well as quantum sensors. The group studies fundamental effects of electric fields on chemical reactivity, particularly in enzymes, and designs artificial metalloenzymes. Efforts are guided by insights into electronic structure and chemical bonding, and driven by novel algorithms developed by the group.
