Lehrstuhl für Theoretische Chemie

Binding N_2_, N_2_H_2_, N_2_H_4_ and NH_3_ to Transition Metal Sulfur Sites: Modeling Potential Intermediates of Biological N_2_ Fixation (2003) Sellmann D, Kisch H, Hille A, Rösler A, Heinemann FW, Moll M, Brehm G, et al. Journal article Metal thiolate complexes binding molecular nitrogen under mild conditions: [my-N_2_{Ru(P^1^Pr_3_)(N_2_Me_2_S_2_)}_2_], the first dinuclear example (2003) Sellmann D, Hille A, Heinemann FW, Moll M, Rösler A, Sutter J, Brehm G, et al. Journal article Optical excitations of Si by time-dependent density functional theory based on exact-exchange Kohn-Sham band structure (2003) Kim YH, Städele M, Görling A Journal article, Original article The Kohn-Sham treatment of anions via the localized Hartree-Fock method (2003) Weimer M, Della Sala F, Görling A Journal article, Original article Optical properties of functionalized thiophenes: A theoretical and experimental study (2003) Della Sala F, Raganato M, Anni M, Cingolani R, Weimer M, Görling A, Favaretto L, et al. Journal article, Original article 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