Computer-Chemie-Centrum (CCC)

Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets (vol 114, pg 159, 2005) (2007) Horn A, Lin JH, Clark T Journal article, Erratum Searching for stable, five-coordinate aquated Al(III) species. Water exchange mechanism and effect of pH (2007) Hanauer H, Puchta R, Clark T, van Eldik R Journal article Multipole electrostatic potential derived atomic charges in NDDO-methods with spd-basis sets (2007) Horn A, Clark T Journal article Halogen bonding: the sigma-hole (2007) Clark T, Hennemann M, Murray JS, Politzer P Journal article Water exchange on seven-coordinate Mn(II) complexes with macrocyclic pentadentate ligands: Insight in the mechanism of Mn(II) SOD mimetics (2007) Dees A, Zahl A, Puchta R, van Eikema Hommes N, Heinemann FW, Ivanovic-Burmazovic I Journal article, Original article Principle and mechanism of direct porphyrin metalation: Joint experimental and theoretical investigation (2007) Shubina T, Marbach H, Flechtner K, Kretschmann A, Jux N, Buchner F, Steinrück HP, et al. Journal article, Original article SCRF-DFT and NMR Comparison of Tetracycline and 5a,6-Anhydrotetracycline in Solution (2006) Othersen O, Waibel R, Lanig H, Gmeiner P, Clark T Journal article, Original article Protons on tour - DFT-study of H+-migration in [1.1.1]- and [2.2.2]-cryptands (2006) Puchta R, Galle M, van Eikema Hommes N Journal article Quantum chemical analysis of the enantiomerisation mechanism of complexes of the type [M-II(XU)(4)]F+ (M = Pt, Pd, Ni; X = S, Se, Te; U = urea) (2006) Puchta R, Meier R, van Eikema Hommes N, van Eldik R Journal article AM1*and beyond: Aspects of modern semiempirical methods (2006) Clark T Journal article