Computer-Chemie-Centrum (CCC)

Near-infrared Fourier transform surface-enhanced Raman scattering spectroscopy of 1,4-benzodiazepine drugs employing gold films over nanospheres (2004) Schneider S, Hennemann M, Clark T Journal article Synthesis, structure, and dynamics of six-membered metallacoronands and metallodendrimers of iron and indium (2004) Saalfrank R, Deutscher C, Maid H, Ako AM, Sperner S, Nakajima T, Bauer W, et al. Journal article Enthalpies of formation from B3LYP calculations (2004) Winget P, Clark T Journal article Photochemistry in solution with semiempirical Cl (2004) Clark T, Schneider S Journal article Quantum mechanical/molecular mechanical (QM/MM) docking: A new protocol and its evaluation for known test systems. (2004) Horn A, Beierlein F, Lanig H, Schürer G, Clark T Other publication type MD/CI-approach simulating FRET in proteins. (2004) Beierlein F, Lanig H, Othersen O, Schneider S, Clark T Other publication type Where good methods go bad: Correcting systematic errors in current semiempirical methods. (2004) Winget P, Clark T Journal article Desymmetrisation of C-2-symmetric (2S,3S)-diazidobutane-1,4-diol with benzaldehyde (2004) Scheurer A, Bauer W, Hampel F, Schmidt C, Saalfrank R, Mosset P, Puchta R, van Eikema Hommes N Journal article New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them (2004) Ehresmann B, Alex A, Clark T Journal article How does Mg2+ affect the binding of anhydrotetracycline in the TetR protein? (2004) Leypold C, Marian DT, Roman C, Schneider S, Schubert P, Scholz O, Hillen W, et al. Journal article