Research Topics

Theoretical Chemistry Group

Our group was formed in 2008 under the auspices of Institute of Physical and Theoretical Chemistry. The institute is part of Chemistry Department at the Wrocław University of Technology. Our research group currently consists of five faculty members and seven graduate students. Our main research topics follow.

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 applications 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