Computer-Chemie-Centrum (CCC)

Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions (2011) Schenker S, Schneider C, Tsogoeva S, Clark T Journal article Molecular dynamics simulations of the effect of the G-protein and diffusible ligands on the β2-adrenergic receptor (2011) Goetz A, Lanig H, Gmeiner P, Clark T Journal article, Original article Conformation-Dependent QSPR Models: logP(OW) (2011) Mühlbacher M, El Kerdawy A, Kramer C, Hudson B, Clark T Journal article Silicon Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Hydrazones/Cyclopentadiene: Mild Access to Pyrazolidine Derivatives (2011) Zamfir A, Schenker S, Bauer W, Clark T, Tsogoeva S Journal article Understanding the Reactivity of Acyl Anion Equivalents: The Epoxide Ring Opening Case (2011) Eger WA, Grange RL, Schill H, Goumont R, Clark T, Williams CM Journal article Using Spherical Harmonic Surface Property Representations for Ligand-Based Virtual Screening (2011) Perez-Nueno VI, Venkatraman V, Mavridis L, Clark T, Ritchie DW Journal article Ligand exchange processes on solvated beryllium cations v. Water exchange on [Be(X)(H2O)3]+ (X: H-,F -, Cl-, Br-, OH-, CN-, NCNCN-) (2011) Walther M, Puchta R, van Eldik R Journal article Ligand exchange processes on solvated beryllium cations, VI. Hydrogen chalcogenide exchange on [Be(Chelate)Sol2]2+ (Chelate: CH3-O-C2H4-O-CH3, CH 3-S-C2H4-S-CH3, CH 3-Se-C2H4-Se-CH3; Sol: H 2O, H2S, H2Se) (2011) Walther M, Dücker-Benfer C, Puchta R Journal article [2,2]Paracyclophane-Based π-Conjugated Molecular Wires Reveal Molecular-Junction Behavior (2011) Molina-Ontoria A, Wielopolski M, Gebhardt J, Gouloumis A, Clark T, Guldi DM, Martin N Journal article On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water (2011) Hochrein O, Zahn D Journal article