IOCB Prague

Zdeněk Havlas Group

Computational Chemistry
Research Group
Honorary Chair
PHYS cluster

About our group

The group is focused on the theoretical studies of reactions and properties of organic and bioinorganic compounds with complex electronic structure, such as biradicals and transition metal compounds. We search for new chromophores which might represent suitable candidates for singlet fission process, a promising alternative for improving the efficiency of organic solar cells. We are interested in relativistic (spin-orbit, spin-spin) and parity-violation effects, as well as in advanced spectroscopies (EPR, CD, MCD). Group’s research is based mostly on modern multi-reference electronic structure methods. Apart from the high-level calculations, group is engaged also in the methodology development and scientific programming.