Mission statement

The principal aim of the Laboratory is to develop new techniques and improved algorithms in the area of fourth-age computational quantum chemistry. The emphasis of the developmental efforts is on the generation of energy and property surfaces, the solution of the nuclear Schrodinger equation, and moving beyond the BO approximation. The new techniques are employed for outstanding problems of molecular structure research, molecular spectroscopy, and molecular dynamics. Exotic chemical phenomena (e.g., tunneling and resonances) are also studied.

Molecules of recent interest: the H3+ molecular ion and deuterated isotopologues, water and its major isotopologues, ammonia and isotopologues,H5+ and its isotopologues, ketene, CH5+, water dimer, and reactive collisions of atoms with methane.

Recent News

Publication among top 10 most read papers of JPCRD
A research article co-authored by members of KKRK is among the top 10 most read papers of... more
Invited talk at CESTC2018
A member of KKRK was invited to give a talk at the 16th Central European Symposium on... more