Lehrstuhl für Theoretische Chemie

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 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