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 highlighted by Editors
A research article co-authored by two members of KKRK has
been chosen to be promoted as an Editor’s... more
Publication in the Journal of Physical Chemistry Letters (JPCL)
As a result of a joint research project between KKRK and scientists at the University of Debrecen, a paper titled... more