Lehrstuhl für Theoretische Chemie

Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange Kohn-Sham potentials (2003) Della Sala F, Görling A Journal article, Original article Quantum chemical calculation of excited states of flavin-related molecules (2003) Neiß C, Saalfrank P, Parac M, Grimme S Journal article, Original article Iron Carbonyl, Nitrosyl and Nitro Complexes of a Tetrapodal Pentadentate Amine Ligand: Synthesis, Electronic Structure, and Nitrite Reductase-like Reactivity (2002) Grohmann A, Pitarch Lopez J, Heinemann FW, Prakash R, Heß BA, Horner O, Jeandey C, et al. Journal article Theoretical chemistry 2001 (2002) Görling A, Gauss J, Hartke B Journal article, Review article Efficient methods to calculate dynamic hyperpolarizability tensors by time-dependent density-functional theory (2002) Heinze H, Della Sala F, Görling A Journal article, Original article Asymptotic behavior of the kohn-sham exchange potential (2002) Della Sala F, Görling A Journal article, Original article The asymptotic region of the Kohn-Sham exchange potential in molecules (2002) Della Sala F, Görling A Journal article, Original article Orbitals from a self-interaction free Kohn-Sham potential as a single electron basis for ab initio methods (2002) Hupp T, Engels B, Della Sala F, Görling A Journal article, Original article Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel (2002) Kim YH, Görling A Journal article, Original article Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior (2002) Kim YH, Görling A Journal article, Original article