Intern
    Prof. Dr. B. Engels
    159. B. Engels, W. Liu, J. Pfister, V. Settels, H. Zhao, R. F. Fink
    Electronic Structure of Organic Materials Investigated by Quantum Chemical Calculations
    Eds.: D.L. Andrews, G. D. Scholes, G. P. Wiederrecht in Comprehensive Nanoscience and Technology (NNTC), Elsevier 2011, Vol. 1, 1-22.
    160. K. Ansorg, H. Braunschweig, C.-W. Chiu, B. D. Gamon, M. Hügel, T. Kupfer, K. Radacki
    The Pentaphenylborole-2,6-Lutidine Adduct: A System with Unusual Thermochromic and Photochromic Properties
    Angew. Chem. Int. Ed. 2011, 50, 2833-2836.
    161. C, Schon, W. Roth, I. Fischer, J. Pfister, R. F. Fink, B. Engels, B
    Paracyclophanes as model compounds for strongly interacting pi-systems. Part 2: mono-hydroxy[2.2]paracyclophane
    PhysChemChemPhys 2011, 13, 11076-11082.
    162. V. Stehr, J. Pfister, R.F. Fink, B. Engels, C. Deibel
    First-principles calculations of anisotropic charge-carrier mobilities in organic semiconductor crystals
    Phys. Rev. B 2011, 83, 155208.
    163. J. Pfister, C. Schon, W. Roth, C. Kaiser, C. Lambert, K. Gruss, H. Braunschweig I. Fischer, I R. F. Fink, B. Engels
    Paracyclophanes as Model Compounds for Strongly Interacting pi-Systems, Part 3: Influence of the Substitution Pattern on Photoabsorption Properties
    J. Phys. Chem. A, 2011, 15, 3583-3591.
    164. M. Tafipolsky, B. Engels
    Accurate Intermolecular Potentials with Physically Grounded Electrostatics
    J. Chem. Theo. Comp. 2011, 7, 1791-1803.
    165. W. Lee, S. R. Luckner, C. Kisker, P. J. Tonge, B. Engels
    Elucidation of the Protonation States of the Catalytic Residues in mtKasA: Implications for Inhibitor Design
    Biochemistry, 2011, 50, 5743-5756.
    166. W. Liu, V. Settels, P. H. P. Harbach, A. Dreuw, A, R. F. Fink, B. Engels
    Assessment of TD-DFT- and TD-HF-Based Approaches for the Prediction of Exciton Coupling Parameters, Potential Energy Curves, and Electronic Characters of Electronically Excited Aggregates
    J. Comp. Chem. 2011, 32, 1971-1981.
    167. C. Grebner, J. Becker, S. Stepanenko, B. Engels
    Efficiency of Tabu-Search-Based Conformational Search Algorithms
    J. Comp. Chem. 2011, 32, 2245-2253.
    168. M. Breuning, A. Paasche, M. Steiner, S. Dilsky, V. H. Gessner, C. Strohmann, C B. Engels
    Theoretical and spectroscopic studies on the conformational equilibrium of 9-oxabispidines in solution
    J. Mol. Struct. 2011, 1005, 178-185.
    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