Chemistry & Engineering News (January 17, 2005 issue, page 34) reports about the recent Science paper Science, vol. 307, p.235 (2005) by a team of the ETH Zurich, led by Prof. Grützmacher.
The team has managed to isolate and characterize a transition metal complex capable of supporting a stable nitrogen-centered radical (shown in blue above the red Rhodium atom).
Prof. Grützmacher comments "The ADF calculations by our theoretician Carlos Calle played a crucial rôle in the EPR assignments." ADF's relativistic ZORA method was used in spin-unrestricted GGA calculations on hyperfine and nuclear quadrupole couplings.
