Intern
    Prof. Dr. B. Engels

    2013

    175. C. Grebner, J. Kästner, W. Thiel, B. Engels
    A New Tabu-Search-Based Algorithm for Solvation of Proteins
    J. Chem. Theory Comput. 2013, 9, 814-821.
    176. Auerswald, Johannes; Engels, Bernd; Fischer, Ingo; Gerbich, Thiemo; Herterich, Joerg; Krueger, Anke; Lang, Melanie; Schmitt, Hans-Christian; Schon, Christof; Walter, Christof
    The electronic structure of pyracene: a spectroscopic and computational study
    PhysChemChemPhys, 2013, 15, 8151-8161.
    177. Paasche, Alexander; Schirmeister, Tanja; Engels, Bernd
    Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches
    J. Chem. Theory Comput. 2013, 9, 1765-1777.
    178. Schubert, Alexander; Settels, Volker; Liu, Wenlan; Wuerthner, Frank; Meier, Christoph; Fink, Reinhold F.; Schindlbeck, Stefan; Lochbrunner, Stefan; Engels, Bernd; Engel, Volker
    Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates
    J. Phys. Chem. Lett. 2013, 4, 792-796.
    179. Selig, Ulrike; Nuernberger, Patrick; Dehm, Volker; Settels, Volker; Gsaenger, Marcel; Engels, Bernd; Wuerthner, Frank; Brixner, Tobias
    Similarities and Differences in the Optical Response of Perylene-Based Hetero-Bichromophores and Their Monomeric Units
    ChemPhysChem 2013, 14, 1413-1422.
    180. Walter, Christof; Krämer, Veronika; Settels, Volker; Engels, Bernd
    Störprozesse in organischen Solarzellen
    Chem. Unserer Zeit, 2013, 47, 142.
    181. Lee, Ji-Eun; Stepanenko, Vladimir; Yang, Jaesung; Yoo, Hyejin; Schlosser, Felix; Bellinger, Daniel; Engels, Bernd; Scheblykin, Ivan; Würthner, Frank; Kim, Dongho Kim
    Structure-Property Relationship of Perylene Bisimide (PBI) Macrocycles Probed by Atomic Force Microscopy and Single-Molecule Fluorescence Spectroscopy
    ACS Nano, 2013, 7, 5064-5076.
    182. Grebner, Christoph; Pason, Lukas P.; Engels Bernd
    PathOpt – A Global Transition State Search Approach: Outline of Algorithm
    J. Comp. Chem. 2013, 34, 1810-1818.
    183. Lee, Wook; Engels, Bernd
    Clarification on the Decarboxylation Mechanism in KasA Based on the Protonation State of Key Residues in Acyl-Enzyme State
    J. Phys. Chem. B 2013, 117, 8095-8104.
    184. Grebner, Christoph; Niebling, Stephan; Schmuck, Carsten; Schlücker, Sebastian; Engels, Bernd
    Comparing the efficiency of conformational search algorithms for optimizing the structure of peptide receptor-ligand complexes
    Mol.Phys. 2013, 111, 2489-2500.
    185. Grabowsky, Simon; Jayatilaka, Dillon; Fink, Reinhold F.; Schirmeister, Tanja; Engels, Bernd
    Can experimental electron-density studies be used as a tool to predict biologically relevant properties of low-molecular weight enzyme ligands?
    Z. Anorg. Allg. Chem. 2013, 639, 1905–1921.
    186. Ansorg, Kay; Tafipolsky, Maxim; Engels, Bernd
    Cation-π Interactions: Accurate Intermolecular Potential from Symmetry-Adapted Perturbation Theory
    J. Chem. Phys. B, 2013, 117, 10093-10102.
    187. Zieschang, Fabian; Schmiedel, Alexander; Holzapfel, Marco; Ansorg, Kay; Engels, Bernd; Lambert, Christoph
    Solvent Controlled Energy Transfer processes in Triarylamine-Triazole Based Dendrimers
    J. Phys. Chem C, 2013, 117, 19816-19831.
    188. Holger Braunschweig, Vladimir Dyakonov, Bernd Engels, Zarah Falk, Christian Hörl, Johannes H. Klein, Thomas Kramer, Hannes Kraus, Ivo Krummenacher, Christoph Lambert and Christof Walter
    Multiple Reduction States of 2,5-Bis(borolyl)thiophene: Isolation of a Negative Bipolaron via a Comproportionation Approach
    Angew. Chem. Int. Ed, 2013, 52, 1-5.
    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