Computer-Chemie-Centrum (CCC)

Dispersion treatment for NDDO-based semiempirical MO techniques (2006) Martin B, Clark T Journal article Thermodynamic and kinetic studies on reactions of Pt(II) complexes with biologically relevant nucleophiles (2006) Schiessl W, Summa N, Puchta R, van Eikema Hommes N, van Eldik R Journal article In silico prediction of buffer solubility based on quantum-mechanical and HQSAR- and topology-based descriptors (2006) Göller AH, Hennemann M, Keldenich J, Clark T Journal article A rhenium-cyclohexane complex with preferential binding of axial C-H bonds: A probe into the relative ability of C-H, C-D, and C-C bonds as hyperconjugative electron donors? (2006) Clark T Journal article o-iodoxybenzoic acid (IBX): pK(a) and proton-affinity analysis (2006) Clark T Journal article Rational design of cation hosts - Prediction of cation selectivity by quantum chemical calculations (2006) Galle M, Puchta R, van Eikema Hommes N, van Eldik R Journal article Femtosecond spectroscopic study of carminic acid-DNA interactions (2006) Gabel LB, Kryschi C, Rusu CF Journal article, Original article Tuning electron transfer through p-phenyleneethynylene molecular wires (2006) Atienza C, Martín N, Wielopolski M, Haworth N, Clark T, Guldi DM Journal article, Original article AM1*parameters for aluminum, silicon, titanium and zirconium (2005) Winget P, Clark T Journal article Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets (2005) Horn A, Lin JH, Clark T Journal article