Computer-Chemie-Centrum (CCC)

Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6-n - (X=B-, N+, P+, As+, Si): Isoelectronic analogues of C60 and C60 6- (2003) Jiao H, Chen Z, Hirsch A, Thiel W Journal article, Original article Aromatic stabilization in heterofullerenes C48X12 (X = N, P, B, Si) (2003) Chen Z, Jiao H, Moran DM, Hirsch A, Thiel W, Schleyer P Journal article, Original article The reaction mechanism of bovine lens leucine aminopeptidase (2002) Schürer G, Horn A, Gedeck P, Clark T Journal article Conformational control of photoinduced charge separation within phenothiazine-pyrene dyads (2002) Kurzawa J, Acar N, Schneider S, Daub J, Clark T Journal article Progress towards a "next generation" NDDO-based semiempirical technique. (2002) Clark T, Winget P, Horn A, Martin B Journal article Descriptors, physical properties, and drug-likeness (2002) Brüstle M, Beck B, Schindler T, King W, Clark T Journal article Can bridged 1,6-X-[10]annulenes (X = SiH2, SiMe2, PH, and S) exist? (2002) Jiao H, van Eikema Hommes N, Schleyer P Journal article Nature of the interaction of paramagnetic atoms (A=N-4,P-4,O-3,S-3) with pi systems and C-60: A theoretical investigation of A center dot center dot center dot C6H6 and endohedral fullerenes A@C-60 (2002) Clark T Journal article Intramolecular Reactivity of Pi-Coordinated P-Heterocycles: How to Form Five-Membered Rings out of Phosphaalkynes (2002) Clark T, Binger P, Heinemann FW, Hennemann M, Pritzkow H, Toepffer C, Zenneck U Journal article Ionized bicyclo[2.2.2]oct-2-ene: A twisted olefinic radical cation showing vibronic coupling (2002) Clark T Journal article