Lehrstuhl für Theoretische Chemie

The effects of oxygenation on the optical properties of dimethyl-dithienothiophenes: Comparison between experiments and first-principles calculations (2004) Reganato M, Vitale V, Della Sala F, Anni M, Cingolani R, Gigli G, Favaretto L, et al. Journal article, Original article Quantum and thermal fluctuation effects on the photoabsorption spectra of clusters (2004) Della Sala F, Rousseau R, Görling A, Marx D Journal article, Original article 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