Lehrstuhl für Theoretische Chemie

Open-shell localized Hartree-Fock method based on the generalized adiabatic connection Kohn-Sham formalism for a self-consistent treatment of excited states (2005) Vitale V, Della Sala F, Görling A Journal article, Original article Density functional calculation of the electronic circular dichroism spectra of the transition metal complexes [M(phen) 3] 2+ (M = Fe, Ru, Os) (2005) Le Guennic B, Hieringer W, Görling A, Autschbach J Journal article, Original article Synthesis, structure, and dynamics of six-membered metallacoronands and metallodendrimers of iron and indium (2004) Saalfrank R, Deutscher C, Maid H, Ako AM, Sperner S, Nakajima T, Bauer W, et al. Journal article STM investigations on a tetralactam macrocycle adsorbed on Au(1 1 1) and Cu(1 1 1) surfaces (2004) Kossev I, Fahrenholz S, Görling A, Hieringer W, Schalley C, Sokolowski M Journal article, Original article Molecular dynamics simulation of the LOV2 domain from adiantum capillus-veneris (2004) Neiß C, Saalfrank P Journal article, Original article Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method (2004) Hieringer W, Della Sala F, Görling A Journal article, Original article 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