English Intern
    Prof. Dr. B. Engels

    25.       M. Staikova, M. Peric, B. Engels
    Ab initio investigation of the hyperfine structure in the 12Pu (X2A1, A2B1) system of BH2
    J. of Mol. Spectr.,
    1994, 163, 221-237.

    26.       A.D. Zdetsis, S. D. Peyerimhoff, G. Froudakis, M. Mühlhäuser, B. Engels, N. Flytzanis
    Small SiC Clusters: A Parallel study of the Si2C3, Si3C3 and Si4C2 species
    4. German-Greece Workshop "Materials Research for Information Technology" Proceedings,
    Berlin 23.-24.09.1993, edited by G. Kaiser and N. Constantopoulos

    27.       B. Engels
    Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
    J. Chem. Phys.
    , 1994, 100, 1380-1386.

    28.       H.U. Suter, B. Engels
    Theoretical investigation of ESR parameters: H2CN and H2CO+
    J. Chem.
    Phys., 1994, 100, 2936-2942.

    29.       M. Mühlhäuser, B. Engels, C. M. Marian, S. D. Peyerimhoff, P. J. Bruna, M. Jansen
    Einfluß der Ladungsverteilung auf die Bindungslängen im P4O6 Gerüst bei Verbindungen des Typs P4O6X
    Angewandte Chemie, 1994, 106, 578-581.

    30.       M.-B. Huang, H.U. Suter, B. Engels
    Theoretical Study of the Dimethylamino Radical (CH3)2N and its protonated cation (CH3)2NH+
    Chem. Phys., 1994, 183, 27-36.

    31.       V. Pleß, H. U. Suter, B. Engels
    Ab initio study of the energy difference between the benzene and the cumulene form of the C6 molecule
    J. Chem. Phys.
    , 1994, 101, 4042-4048.

    32.       M. Mühlhäuser, G. Froudakis, A. Zdetsis, B. Engels, N. Flytzanis, S. D. Peyerimhoff
    Ab initio investigation of stability, structural and bonding features of Si3C3 clusters
    Zeitschrift für Physik D, 1994, 32, 113-123.

    33.       Wortmann-Saleh, B. Engels, S. D. Peyerimhoff
    Theoretical Study of the Reaction O(3P) + C2H4 and comparison with the 3CH3 + C2H4 Reaction
    J. Phys. Chem., 1994, 98, 9541-9545.

    34.       M. Staikova, M. Peric, B. Engels, S. D. Peyerimhoff
    Ab initio Investigation of the Structure of the X2A', A2A'' (12P) Spectral System of HCO
    II. Investigation of the Magnetic Hyperfine Effects.
    J. Mol. Structure, 1994, 166, 423-440.

    35.       A.D. Zdetsis, G. Froudakis, M. Mühlhäuser, B. Engels, S. D. Peyerimhoff
    Study of mixed clusters SinC6-n : n = 1,5
    Proc. of the Greece Solid State Society, September 1994, Delphi, Greece

    36.       G. Froudakis, A. Zdetsis, M. Mühlhäuser, B. Engels, S. D. Peyerimhoff
    A comparative ab initio study of the Si2C4, Si3C3, Si4C2 clusters
    J. Chem. Phys., 1994, 101, 6790-6799.

    37.       H.U. Suter, M.-.B. Huang, B. Engels
    A Multireference Configuration Interaction Study of the Hyperfine Structure of the Molecules CCO, CNN and NCN in their triplet ground states
    J. Chem. Phys., 1994, 101, 7686-7691.

    38.       H.U. Suter, V. Pleß M. Ernzerhof, B. Engels
    Difficulties in the Calculation of Electron Spin Resonance Parameters using Density Functional Methods
    Chem. Phys. Lett., 1994, 230, 398-404.

    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