Computer-Chemie-Centrum (CCC)

Exploring {2}-metallacryptands and {2}-metallacryptates with quantum chemical methods - When (not only) computer chemists' dreams come true (2000) Puchta R, van Eikema Hommes N, Seitz V, Saalfrank R Journal article Spherical aromaticity in I(h) symmetrical fullerenes: The 2(N+1)2 rule (2000) Hirsch A, Chen Z, Jiao H Journal article, Original article Water exchange reactions and hydrolysis of hydrated titanium(III) ions. A density functional theory study (1999) Hartmann M, Clark T, van Eldik R Journal article Accurate parametrized variational calculations of the molecular electronic polarizability by NDDO-based methods (1999) Schürer G, Gedeck P, Gottschalk M, Clark T Journal article Cation-mediated, substituent-controlled, C-2-C-7 cycloaromatization of an enyne-allene (1999) Saalfrank RW, Haubner M, Deutscher C, Bauer W, Clark T Journal article The use of quantum mechanics for QSPR and QSAR models with error estimation (1999) Clark T, Beck B, Breindl A, Hennemann M Journal article 3D-QSAR OF D4-antagonists based on full conformational searches and quantum mechanically derived descriptors (1999) Hennemann M, Clark T, Lanig H Journal article Vector and tensor pharmacophores from quantum mechanical calculations (1999) Clark T, Hennemann M, Martin B Journal article 3D information-rich databases derived from quantum mechanical calculations (1999) Beck B, Clark T, Horn A Journal article Quantum mechanical estimation of pK(hb) (1999) Hennemann M, Clark T Journal article