English Intern
    Prof. Dr. B. Engels

    99.       B. Engels
    Ab initio post-Hartree-Fock calculations of hyperfine coupling tensors and their comparison with DFT approaches
    in: Calculation of NMR and EPR parameters: Theory and Applications, Editors: M. Kaupp, M. Bühl, V. Malkin, Wiley-VCH Weinheim, 2004.

    100.          D. Leusser, J. Henn, N. Kocher, B. Engels, D. Stalke
    S=N vs. S+-N-: An Experimental and Theoretical Charge Density Study.
    J. Am Chem. Soc, 2004, 126, 1781.

    101.          N. Kocher, J. Henn, B. Gostevskii, D. Kost, I. Kalikhman. B. Engels, D. Stalke
    Si-E (E=N, O, F) Bonding in a Hexacoordinated Silicon Complex – New Facts from Experimental and Theoretical Charge Density Studies
    J. Am Chem. Soc, 2004, 126, 5563-5568.

    102.          M. Peric, M. Mladenovic, B. Engels
    An ab initio study of hyperfine structure in the X 2P electronic state of CCCH
    J. Chem. Phys, 2004, 121, 2636-2645.
    Erratum: J. Chem. Phys., 2005, 209901-1

    103.          M. Peric, M. Mladenovic, B. Engels
    An ab initio study of vibronic, spin-orbit, and hyperfine structure in the X 2P electronic state of CCCD radical
    Chem. Phys. Lett., 2004, 393, 552-557.

    104.          H. Helten, T. Schirmeister, B. Engels
    Model calculations about the influence of protic environments on the alkylation step of epoxide, aziridine and thiirane based cysteine protease inhibitors
    J. Phys. Chem. A, 2004, 108, 7691-7701.

    105.          J. Henn, D. Ilge, D. Leusser, D. Stalke, B. Engels
    On the accuracy of theoretically and experimentally determined electron densities of polar bonds
    J. Phys. Chem. A, 2004, 108, 9442-9452.

    106.          M. Mladenovic, M. Peric, S. Jerosimic, B. Engels
    An ab initio study of hyperfine structure in the X 2P electronic state of HCCS
    Mol. Phys., 2004, 102, 2623-2634.

    107.          T. Schirmeister, A. Breuning, A. Murso, D. Stalke, M. Mladenovic, B. Engels, A. Szeghalmi, M. Schmitt, W. Kiefer, J. Popp
    Conformation and hydrogen bonding properties of an aziridinyl peptide: X-ray structure analysis, Raman spectroscopy and theoretical investigations.
    J. Phys. Chem. A, 2004, 108, 11398-11408.

    108.          M. Mladenović, M. Perić, B. Engels
    An ab initio calculation of the anisotropic hyperfine coupling constants in the low lying vibronic levels of the X 2Π electronic state of CCCH
    J. Chem. Phys., 2004, 121, 12361-12370.

    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