We are developing theoretical methods to describe chemistry at large scales with quantum mechanical accuracy. The focus is in particular on solvation phenomena and spectroscopy of condensed phase systems. Our long standing goal is formulation of fragmentation method that goes beyond standard classical ab initio force fields and is applicable to a wide range of problems in material and medicinal chemistry.


Following our fragmentation philosophy, we developed two methods that are applicable for:

  • calculation of vibrational spectra of local IR probes in condensed phase
  • calculation of Frenkel Hamiltonians of extended systems, including excitonic energy transfer couplings

We are merging the approaches and further improving our fragmentation scheme for application to extended systems such as optoelectronics, interfaces and complex biomolecular systems. Check out these posts:

Also, see our videos about the effective one-electron potential operator (EOP) method that is an important part of our fragmentation strategy: