English Intern
    Prof. Dr. B. Engels
    132. C. M. Marian, F. Neese, B. Engels, S. Grimme, M. Peric
    Theoretical spectroscopy and its impact on experiment
    Chem. Phys. 2008, 343, VII-IX
    133. S. Schlund, R. Mueller, C. Grassmann, B. Engels
    Conformational analysis of arginine in gas phase - A strategy for scanning the potential energy surface effectively.
    Journal of Computational Chemistry, 2008, 29, 407-415.
    134. R. F. Fink, J. Pfister, A. Schneider, H. Zhao, B. Engels
    Ab initio configuration interaction description of excitation energy transfer between closely packed molecules.
    Chem. Phys.,2008, 343, 353-362.
    135. S. Stepanenko, B. Engels,
    New Tabu Search based global optimization methods outline of algorithms and study of efficiency.
    Journal of Computational Chemistry, 2008, 29, 768-780.
    136. M. Mladenovic, K. Junold, R. F. Fink, W. Thiel, T.Schirmeister, B.Engels
    Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors.
    J. Phys. Chem. B, 2008, 112, 5458-5469.
    137. R. F. Fink, J. Pfister, H. M. Zhao, B. Engels
    Assessment of quantum chemical methods and basis sets for excitation energy transfer.
    Chem. Phys.,2008, 346, 275-285.

    138. B. Braida, D. Bundhoo, B.Engels, P. C. Hiberty
    Testing the validity of the conventional resonance model for protonated carbonyl imine and thiocarbonyl compounds. An ab initio valence bond study.
    Org. Lett. 2008, 10, 1951-1954.
    139. M. Mladenovic, R. F. Fink, W.Thiel, T. Schirmeister, B. Engels
    On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study.
    J. Am. Chem. Soc. 2008, 130, 8696-8705.
    140. M. Mladenovic, K. Ansorg, R. F. Fink, W. Thiel, T. Schirmeister, B. Engels
    Atomistic insights into the inhibition of cysteine proteases: First QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors
    J. Phys. Chem. B, 2008, 112, 11798-11808.
    141. B. Engels, M. Mladenovic, S. Schlund
    An Outline of Theoretical Approaches Applicaable for investigations on Green Chemistry
    in: Brazilian Network on Green Chemistry: Awareness, Responsibility and Action,
    Editor: J. O. Beserra Carioca, ISBN: 978-85-7282-289-3, 2008
    142. R. F. Fink, J. Seibt, V.Engel, M. Renz, M. Kaupp, S. Lochbrunner, H. Zhao, J. Pfister, F. Wuerthner, B. Engels
    Exciton Trapping in π-Conjugated Materials: A Quantum-Chemistry-Based Protocol applied to Perylene Bisimide Dye Aggregates
    J. Am. Chem. Soc.2008, 130, 12858-12859.
    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