English Intern
    Prof. Dr. B. Engels

    109.          H. Helten, T. Schirmeister, B. Engels
    Theoretical studies about the influence of different ring substituents on the nucleophilic ring opening of three-membered heterocycles and possible implications for the mechanisms of cysteine protease inhibitors
    Journal of Org. Chem., 2005, 70, 233-237.

    110.          M. Mladenović, M. Perić, R. Ranković, B. Engels
    An ab initio study of the hyperfine structure in the X2P electronic state of HCCS: calculation of the vibronically averaged components of the anisotropic tensor
    Mol. Phys., 2005, 103, 587-598.

    111.          J. Hartung, K. Špehar, I. Svoboda, H. Fuess, M. Arnone, B. Engels
    4- and 4,5 Substituent N-Methoxythiazole-2(3H)-thiones – Preparation, UV/Vis Spectra, and Assignment of Electronic Transitions in Comparison to N-Methoxypyridine-2(1H-thione Using Time-Dependent Density Functional Theory Calculations
    European Journal of Org. Chem., 2005, 869-881.

    112.          T. Hupp, Ch. Sturm, E. M. Basílio Janke, M. Pérez Cabre, K. Weisz, B. Engels
    A combined theoretical and experimental study about the base pairing properties of Xanthine and Hypoxanthine
    J. Phys. Chem. A, 2005, 109, 1703-1712.

    113.          R. Schwarz, P. Musch, A.l von Kamp, B. Engels, H. Schirmer, S. Schuster, T. Dandekar
    YANA - a software tool for mapping flux modes, gene-expression and enzyme activities to each other
    BMC Bioinformatics, 2005, 6, 135.

    114.          F. Diwischek, M. Arnone, B. Engels, U. Holzgrabe
    Studies on the stereochemistry of 1,2,6-trimethyl-4-piperidone
    Tetrahedron, 2005, 61, 6993-7001.

    115.          M. Arnone, J. Hartung, B. Engels
    Theoretical Investigation of the Thermal- and Photolytical N,O Homolysis of
    N-(Methoxy)pyridine-2(1H)-thione and N-(Methoxy)-thiazole-2(3H)-thione
    J. Phys. Chem. A, 2005, 109, 5943-5950.

    116.          S. Schlund, C. Schmuck, B. Engels
    “Knock-Out” Analogues as a Tool to quantify Supramolecular Processes: a Theoretical Study of Molecular Interactions in Guanidiniocarbonyl Pyrrole Carboxylate Dimers
    J. Am Chem. Soc, 2005, 127, 11115-11124.

    117.          M. Mladenović, M. Perić, B. Engels
    An ab initio calculation of the vibronic, spin-orbit, and magnetic hyperfine structure in the the X 2Π electronic state of NCO
    J. Chem. Phys., 2005, 122, 144306.

    118.          Sebastian Schlund, Milena Mladenovic, Eline M. Basílio Janke, Bernd Engels, Klaus Weisz
    Geometry and Cooperativity Effects in Adenosine-Carboxylic Acid Complexes
    J. Am Chem. Soc, 2005, 127, 16151-16158.


    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