THE 1994 ALCAN-AWARD-LECTURE - DENSITY-FUNCTIONAL THEORY AS A PRACTICAL TOOL IN STUDIES OF ORGANOMETALLIC ENERGETICS AND KINETICS - BEATING THE HEAVY-METAL BLUES WITH DFT

An evaluation is given of approximate density functional theory as a practical tool in studies on organometallic energetics and kinetics. The evaluation covers electronic excitations and ionizations, electron capture, conformational changes, molecular vibrations, and bond energies, as well as reaction profiles.