Associate Professor


The research group explores complex electronic structure in relevant biomolecular systems and materials using theoretical chemistry techniques. The processes we are interested in include photoinduced conversions, reactions initiated by electron capture, charge transport, redox reactions, and many other. To obtain an atomistic description of these processes we use and develop methods ranging from robust empirical qualitative models (e.g. eMap for electron transfer in proteins) to high-level electronic structure methods targeting processes involving multiple electronic states, chemistry of open-shell species, and electronically excited and metastable systems (e.g. complex absorbing potential based methods for resonances). Currently, the research is mainly focused on two directions: (i) electronic structure of autoionizing states; and (ii) charge transfer and redox processes in biological systems.

  • Autoionizing electronic states – Electronic states metastable with respect to electron detachment (autoionizing states) are ubiquitous in highly energetic environments and are common intermediates in reactions initiated by electron capture. These states belong to the continuous spectrum of Hamiltonian and cannot be described by conventional methods that operate with bound electronic states. We develop methods combining advanced electronic structure techniques and theories for description of resonances position and lifetimes (complex scaling and complex-absorbing potential). We use the developed techniques to study electron-molecule interactions, i.e. how electrons are being captured by molecular systems and how the chemical reactions proceed once the metastable state is formed.
  • Electron transfer and redox processes in biomolecules – Electron transfer and redox reactions play a key role in various biological processes, including respiration and photosynthesis. We explore the mechanisms of electron transfer and redox conversions in biomolecules by means of theoretical chemistry tools. We employ a wide range of methods from robust and simple qualitative models (eMap to advanced multiscale computational approaches to unravel mechanistic features and to obtain the quantitative description of the key characteristic parameters, such as redox potentials or reaction rates. The systems we are currently interested in include cryptochromes, a diverse class of flavoproteins involved in a variety of biological processes, e.g. circadian clock regulation, phototropism, and possibly magnetoreception by migratory birds, and bacterial cytochrome c peroxidases, enzymes that are part of the bacterial oxidative stress protection machinery.

Bravaya Group Website


What’s Next for Graduates of the Bravaya Group?

Students will gain knowledge of the state-of-the-art ab initio methods, an experience with code development and modeling of large biomolecular systems, an expertise in numerical methods, and will develop advanced mathematical skills. This opens a variety of opportunities, including both academic and industry (e.g. drug design, software development, and financial sector) positions.