Research Topics

Research Topics

Linear and nonlinear optical properties of molecular systems:

  • theory and computations of electronic and vibrational (hyper)polarizabilities
  • simulations of multiphoton absorption in organic compounds
  • electronic structure of π-conjugated systems
  • interaction-induced (hyper)polarizabilities in molecular clusters
  • theory and computations of solvent effects on molecular properties

Analysis of the nature of intermolecular interactions

  • development of ab initio methods for analysis of intermolecular interactions in molecular complexes including open shell and excited state species
  • studies of the influence of external potential on intermolecular interactions via effective hamiltonian approach combined with approximate models of solvent (PCM, SCRF) and effective fragment potentials
  • studies of nonadditivity of intermolecular interactions
  • studies on the stepwise solvation of molecular anions
  • applications of the quantum theory of atoms in molecules (QTAIM) in studies of intermolecular interactions focusing on the hydrogen-bonded systems

Formalism and aplications of explicitly correlated wave functions

  • stability and properties of positronic atoms and molecules
  • interaction of antihydrogen with normal matter

Modeling of charge transport in organic materials:

  • calculations of charge carrier mobility
  • influence of energetic and structural disorder on charge transport properties

Characteristics of molecular switches