Intern
    Prof. Dr. B. Engels

    2014

    189. Jimenez, A.; Lin, M.; Burschka, Ch.; Becker, J.; Settels, V.; Engels, B.; Würthner, F
    Structure-property relationships for 1,7-diphenoxy-perylene bisimides in solution and in the solid state
    Chemical Science 2014, 5, 608-619.
    190. Stehr, Vera; Engels, Bernd; Deibel, Carsten; Fink, Reinhold
    Anisotropy of singlet exciton diffusion in organic semiconductor crystals from ab initio approaches
    J. Chem. Phys 2014, 140, 024503.
    191. Lee, Wook; Engels, Bernd
    The Protonation State of Catalytic Residues in the Resting State of KasA Revisited: Detailed Mechanism for the Activation of KasA by Its Own Substrate
    Biochemistry 2014, 53, 919-931.
    192. Schubert, Alexander; Falge, Mirjam; Kess, Martin; Settels, Volker; Lochbrunner, Stefan; Strunz, Walter; Würthner, Frank; Engels, Bernd; Engel, Volker
    Theoretical Analysis of the Relaxation Dynamics in Perylene Bisimide Dimers Excited by Femtosecond Laser Pulses
    J. Phys.Chem. 2014, 118, 1403-1412 .
    193. Stehr, Vera; Fink, Reinhold, F.; Engels, Bernd; Pflaum, Jens; Deibel, Carsten
    Singlet exciton diffusion in organic crystals based on Marcus transfer rates
    J. Chem. Theo. Comp 2014, 10, 1242-1255.
    194. Ruetzel, Stefan; Diekmann, Meike; Nuernberger, Patrick; Walter, Christof.; Engels, Bernd; Brixner, Tobias
    Multidimensional spectroscopy of photoreactivity
    PNAS 2014, 111, 4764-4769.
    195. Ruetzel, Stefan; Diekmann, Meike; Nuernberger, Patrick; Walter, Christof.; Engels, Bernd; Brixner, Tobias
    Photoisomerization among ring-open merocyanines: I. Reaction dynamics and wavepacket oscillations induced by tunable femtosecond pulses
    J. Chem. Phys. 2014, 140, 224310.
    196. Walter, Christof; Ruetzel, Stefan; Diekmann, Meike; Nuernberger, Patrick; Brixner, Tobias; Engels, Bernd
    Photoisomerization among ring-open merocyanines: II. a computational study
    J. Chem. Phys. 2014, 140, 224311.
    197. Topczak, Anna K., Roller, Tobias; Engels, Bernd; Brütting, Wolfgang; Pflaum, Jens
    Nonthermally activated exciton transport in crystalline organic semiconductor thin films
    Phys. Rev. B 2014, 89, 201203.
    198. Settels, Volker; Schubert, Alexander; Tafipolski, Masim; Liu, Wenlan; Stehr, Vera; Topczak, Anna K.; Pflaum, Jens; Deibel, Carsten; Fink, Reinhold F.; Engel, Volker; Engels, Bernd
    Identification of Ultrafast Relaxation Processes As a Major Reason for Inefficient Exciton Diffusion in Perylene-Based Organic Semiconductors
    J. Am. Chem. Soc. 2014, 136, 9327-9337.
    199. Grebner, Christoph, Becker, Johannes; Weber, Daniel; Bellinger, Daniel; Tafipolski, Maxim; Brückner, Charlotte; Engels, Bernd
    CAST – a new program package for the accurate characterization of large and flexible molecular systems
    J. Comp. Chem. 2014, 35, 1801-1807.
    200. Paasche, Alexander; Zipper, Andreas; Schäfer, Simon; Ziebuhr, John; Schirmeister, Tanja; Engels Bernd
    Evidence for substrate binding-induced zwitterion formation in the catalytic Cys-His dyad of the SARS-CoV main protease
    Biochemistry 2014, 53, 5930-5946.
    201. Schmidt, Thomas C.; Welker, Armin; Rieger, Max; Sahu, Prabhat K.;Sotriffer, Christoph A.; Schirmeister, Tanja; Engels, Bernd
    Protocol for a Rational Design of covalently interacting inhibitors
    ChemPhysChem 2014, 15, 3226-3235.
    202. Gieseking, Björn ; Schmeiler, Teresa; Müller, Benjamin; Deibel, Carsten; Engels, Bernd; Dyakonov, Vladimir; Pflaum, Jens
    Effects of Characteristic Length Scales on the Exciton Dynamics in Rubrene Single Crystals
    Physical Review B 2014, 90, 205305.
    203. Zieschang, Fabian; Schreck, Maximilian H.; Schmiedel, Alexander; Holzapfel, Marco; Klein, Johannes H.; Walter, Christof; Engels, Bernd; Lambert, Christoph
    Photoinduced Electron Transfer Dynamics in Triarylamine-Naphthalene Diimide Cascades
    J. Phys. Chem. C 2014, 118, 27698-27714.
    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