Düsseldorf / Haifa / Dresden / Copenhagen / Lausanne / Helsinki / London / Mülheim / Brussels / Paris / /
Company
Alcarazo / Fürstner / /
Country
United Kingdom / /
IndustryTerm
energy levels / fewest switches algorithm / metal / low-lying band systems / kinetic energy operator / improved semiempirical quantum-chemical methods / potential energy / high-energy parts / gas-phase excitedstate dynamics / selected low-lying band systems / initio potential energy surfaces / initio potential energy / potential energy surface / transition metal complexes / initio potential energy surface / transition metal / energy level schemes / transition metal compounds / homogeneous transition metal catalysis / aqueous solution / gas phase / approximate switching algorithms / rotational energy clusters / computed metal-ligand binding energies / /
Theory – W. ThielResearch Area “Ab Initio Methods” (W. Thiel)