Lehrstuhl für Theoretische Chemie

Ab Initio Quantum Chemical Investigation of the First Steps of the Photocycle of Phototropin: A Model Study (2003) Neiß C, Saalfrank P Journal article, Original article Open-shell localized Hartree-Fock approach for an efficient effective exact-exchange Kohn-Sham treatment of open-shell atoms and molecules (2003) Della Sala F, Görling A Journal article, Original article Advantages and limitations of Kohn-Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory (2003) Hupp T, Engels B, Görling A Journal article, Original article From Rare Gas Atoms to Fullerenes: Spherical Aromaticity Studied from the Point of View of Atomic Structure Theory (2003) Reiher M, Hirsch A Journal article, Original article Analysis of the quality of Kohn-Sham orbitals for subsequent MRSD-CI calculations of excitation energies (2003) Hupp T, Engels B, Della Sala F, Görling A Journal article, Original article 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