Computer-Chemie-Centrum

AM1*parameters for phosphorus, sulfur and chlorine (2003) Winget P, Horn A, Martin B, Clark T Journal article Phenothiazine-pyrene dyads: Photoinduced charge separation and structural relaxation in the CT state (2003) Acar N, Kurzawa J, Schneider S, Clark T Journal article Towards a ''next generation'' neglect of diatomic differential overlap based semiempirical molecular orbital technique (2003) Winget P, Horn A, Martin B, Clark T Journal article Local molecular properties and their use in predicting reactivity (2003) Ehresmann B, Martin B, Horn A, Clark T Journal article Quantum mechanical/molecular mechanical (QM/MM) docking: an evaluation for known test systems (2003) Beierlein F, Lanig H, Schürer G, Horn A, Clark T Journal article The structure and stability of Si-60 and Ge-60 cages: A computational study (2003) Chen Z, Jiao H, Horn A, Clark T, Thiel W, Schleyer P Journal article Editorial 2003 (2003) Clark T Journal article Cocrystallization with acetylene. The 1 : 1 complex with benzene: Crystal growth, x-ray diffraction and molecular simulations (2003) Clark T Journal article Structures and stabilities of endo- and exohedral dodecahedrane complexes (XΓ20H20 and XC20H20, X = H+, H, N, P, C-, Si-, O+, S+) (2003) Chen Z, Jiao H, Moran DM, Hirsch A, Thiel W, Schleyer P Journal article, Original article Structures of Carbonato and Bicarbonato Complexes of Bis(1,10-phenanthroline)Zinc(II): Experiment and Theory (2003) Hanauer H, Liehr G, Clark T, van Eldik R Journal article