English Intern
    Prof. Dr. B. Engels

    91.       B. Engels
    The Influence of Substituents on bonding interactions: phosphorus oxides as modelsystems
    in: Interactions in molecules: Electronic and steric effects, Abschlussbericht des SFB 334, DFG, Editor: S. D. Peyerimhoff, VCH Weinheim, 2003.

    92.       C. M. Marian, M. Peric, B. Engels, W. Urban, J. M. Brown
    Spin Orbit and Vibronic Effects in Open Shell Molecules: The Link between Theory and Experiment
    in: Interactions in molecules: Electronic and steric effects, Abschlussbericht des SFB 334, DFG, Editor: S. D. Peyerimhoff, VCH Weinheim, 2003.

    93.       T. Hupp, B. Engels, F. Della Sala, A. Görling
    Analysis of the quality of Kohn-Sham orbitals for subsequent MRSD-CI calculations of excitation energies
    Z. Phys. Chem., 2003, 217,133-159.

    94.       J. C. Schöneboom, S. Groetsch, M. Christl, B. Engels
    Computational Assessment of the Electronic Structure of 1-Azacyclohexa-2,3,5-triene (3d2-1H-Pyridine) and its Benzo Derivative (3d2-1H-Quinoline). Generation and Interception of 1-Methyl-3d2-1H-quinoline.
    Chemistry, European Journal, 2003, 9, 4641-4649.

    95.       C. Spöler, B. Engels
    Photocyclisation of Enyne-Allenes, Enyne-Ketenimines, and Enyne-Carbodiimides.
    Chemistry, European Journal,  2003, 9, 4670-4677.

    96.       P. Kapkova, N. Stiefl, U. Sürig, B. Engels, K. Baumann, U. Holzgrabe
    Synthesis, Biological Activity and Docking Studies of new Acetylcholinesterase Inhibitors of the Bispyridinium Type
    Arch. Pharm. Pharm. Med. Chem., 2003, 336, 523-540.

    97.       T. Hupp, A. Görling, B. Engels
    Advantages and limitations of Kohn-Sham orbitals as a single electron basis for MRCI and MRPT2
    J. Chem. Phys., 2003, 119, 11591-11601.

    98.       P. W. Musch, D. Scheidel, B. Engels
    Comprehensive Model for the Electronic Structures of 1, 2, 4-Cyclohexatriene and Related Compounds
    J. Phys. Chem. A, 2003, 107, 11223-11230.

    Kontakt

    Professur für Theoretische Chemie am Institut für Physikalische und Theoretische Chemie
    Emil-Fischer-Straße 42
    Campus Hubland Nord
    97074 Würzburg

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    Hubland Nord, Geb. 42