Computer-Chemie-Centrum (CCC)

An ab initio and density functional theory study of radical-clock reactions (2008) Jäger C, Hennemann M, Mieszala A, Clark T Journal article A composite model for hERG blockade (2008) Kramer C, Beck B, Kriegl JM, Clark T Journal article p-Phenyleneethynylene molecular wires: influence of structure on photoinduced electron-transfer properties. (2008) Wielopolski M, Atienza C, Clark T, Guldi DM, Martín N Journal article, Original article Quantum Mechanics (2008) Clark T Authored book, other QSAR studies using the parashift system (2008) Livingstone DJ, Clark T, Ford MG, Hudson BD, Whitley DC Journal article Why do cationic hydridoiridium(III) complexes with β-aminophosphane ligands favour the transfer hydrogenation of ketones over the direct "H2-hydrogenation"? - A computational approach (2008) Puchta R, Dahlenburg L, Clark T Journal article, Original article Monitoring biological membrane-potential changes: A CI QM/MM study (2008) Rusu CF, Lanig H, Othersen O, Kryschi C, Clark T Journal article, Original article Investigating Protein-Protein and Protein-Ligand Interactions by Molecular Dynamics Simulations (2008) Haberl F, Othersen O, Seidel U, Lanig H, Clark T Book chapter / Article in edited volumes Evidence for an enol mechanism in a highly enantioselective Mannich-Type reaction catalyzed by primary amine-thiourea (2008) Yalalov DA, Tsogoeva S, Shubina T, Martynova IM, Clark T Journal article Experimental determination of the gas phase proton affinities of the conjugate base anions of 2-iodoxybenzoic acid (IBX) and 2-iodosobenzoic acid (IBA) (2008) Waters T, Boulton J, Clark T, Gallen MJ, Williams CM, O'Hair RAJ Journal article