Graduiertenkolleg 2112


    :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   2017   :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

    Eckstein K.; Hartleb H.; Achsnich M.; Schöppler.; Hertel T.
    Localized Charges Control Exciton Energetics and Energy Dissipation in Doped Carbon Nanotubes
    American Chemical Society 2017, Publication Date (Web): September 7, 2017

    Hupp, B.;Schiller, C.; Lenczyk, C.; Stanoppi, M.; Edkins, K.; Lorbach, A.; Steffen, A.
    Synthesis, Structures, and Photophysical Properties of a Series of Rare Near-IR Emitting Copper(I) Complexes
    Journal of the American Chemical Society 2017, 56 (15),  8996–9008

    Hailmann, M.; Wolf N.; Renner R.; Hupp, B.; Steffen, A.; Finze, M.
    Silver(I) Clusters with Carba-closo-dodecaboranylethynyl Ligands: Synthesis, Structure, and Phosphorescence
    Chemistry - A European Journal 2017, 23, 11684–11693

    Brückner, C.; Engels, B.
    Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps
    Chemical Physics 2017, 482, 319-338

    Brückner, C.; Würthner, F.; Meerholz, K.; Engels, B.
    Structure-Property Relationships from Atomistic Multiscale Simulations of the Relevant Processes in Organic Solar Cells. I. Thermodynamic Aspects
    Journal of Physical Chemistry C 2017, 121, 4-25

    Brückner, C.; Würthner, F.; Meerholz, K.; Engels, B.
    Atomistic Approach To Simulate Processes Relevant for the Efficiencies of Organic Solar Cells as a Function of Molecular Properties. II. Kinetic Aspects
    Journal of Physical Chemistry C 2017, 121, 26-51

    Burrezo, P. M.; Lin, N. T.; Nakabayashi, K.; Ohkoshi, S.; Calzado, E. M.; Boj, P. G.; Garcia, M. A. D.; Franco, C.; Rovira, C.; Veciana, J.; Moos, M.; Lambert, C.; Navarrete, J. T. L.; Tsuji, H.; Nakamura, E.; Casado, J.
    Bis(aminoaryl) Carbon-Bridged Oligo(phenylenevinylene)s Expand the Limits of Electronic Couplings
    Angewandte Chemie-International Edition 2017, 56, 2898-2902

    Gans, B.; Garcia, G. A.; Holzmeier, F.; Kruger, J.; Röder, A.; Lopes, A.; Fittschen, C.; Loison, J. C.; Alcaraz, C.
    Communication: On the first ionization threshold of the C2H radical
    Journal of Chemical Physics 2017, 146

    Gernert, M.; Muller, U.; Haehnel, M.; Pflaum, J.; Steffen, A.
    A Cyclic Alkyl(amino)carbene as Two-Atom π-Chromophore Leading to the First Phosphorescent Linear Cu-I Complexes
    Chemistry - A European Journal 2017, 23, 2206-2216

    Hobbollahi, E.; List, M.; Hupp, B.; Mohr, F.; Berger, R. J. F.; Steffen, A.; Monkowius, U.
    Highly efficient cold-white light emission in a [Au2CuCl2(P∩N)2]PF6 type salt
    Dalton Transactions 2017, 46, 3438-3442

    Ji, L.; Griesbeck, S.; Marder, T. B.
    Recent developments in and perspectives on three-coordinate boron materials: a bright future
    Chemical Science 2017, 8, 846-863

    Lukzen, N. N.; Klein, J. H.; Lambert, C.; Steiner, U. E.
    The Quantum Dynamical Basis of a Classical Kinetic Scheme Describing Coherent and Incoherent Regimes of Radical Pair Recombination
    Zeitschrift Fuer Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 2017, 231, 197-223

    Röder, A.; Humeniuk, A.; Giegerich, J.; Fischer, I.; Poisson, L.; Mitric, R.
    Femtosecond time-resolved photoelectron spectroscopy of the benzyl radical
    Physical Chemistry Chemical Physics 2017, 19, 12365-12374

    Röder, A.; Issler, K.; Poisson, L.; Humeniuk, A.; Wohlgemuth, M.; Comte, M.; Lepetit, F.; Fischer, I.; Mitric, R.; Petersen, J.
    Femtosecond dynamics of the 2-methylallyl radical: A computational and experimental study
    Journal of Chemical Physics 2017, 147

    Schmitt, H. C.; Flock, M.; Welz, E.; Engels, B.; Schneider, H.; Radius, U.; Fischer, I.
    Electronic Structure and Excited-State Dynamics of an Arduengo-Type Carbene and its Imidazolone Oxidation Product
    Chemistry - A European Journal 2017, 23, 3084-3090

    Seifert, S.; Schmidt, D.; Shoyama, K.; Würthner, F.
    Base-Selective Five- versus Six-Membered Ring Annulation in Palladium-Catalyzed C-C Coupling Cascade Reactions: New Access to Electron-Poor Polycyclic Aromatic Dicarboximides
    Angewandte Chemie-International Edition 2017, 56, 7595-7600

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    :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   2016   :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

    Bellinger, D.; Settels, V.; Liu, W. L.; Fink, R. F.; Engels, B.
    Influence of a Polarizable Surrounding on the Electronically Excited States of Aggregated Perylene Materials
    Journal of Computational Chemistry 2016, 37, 1601-1610

    Brückner, C.; Walter, C.; Engels, B.
    Theoretical Investigation of the Interactions Between the π-Systems of Molecular Organic Semiconductors and an Analysis of the Contributions of Repulsion and Electrostatics
    International Journal of Quantum Chemistry 2016, 116, 1138-1152

    Gans, B.; Holzmeier, F.; Kruger, J.; Falvo, C.; Röder, A.; Lopes, A.; Garcia, G. A.; Fittschen, C.; Loison, J. C.; Alcaraz, C.
    Synchrotron-based valence shell photoionization of CH radical
    Journal of Chemical Physics 2016, 144

    Hailmann, M.; Wolf, N.; Renner, R.; Schafer, T. C.; Hupp, B.; Steffen, A.; Finze, M.
    Unprecedented Efficient Structure Controlled Phosphorescence of Silver(I) Clusters Stabilized by Carba-closo-dodecaboranylethynyl Ligands
    Angewandte Chemie-International Edition 2016, 55, 10507-10511

    Holzmeier, F.; Wagner, I.; Fischer, I.; Bodi, A.; Hemberger, P.
    Pyrolysis of 3-Methoxypyridine. Detection and Characterization of the Pyrrolyl Radical by Threshold Photoelectron Spectroscopy
    Journal of Physical Chemistry A 2016, 120, 4702-4710

    Molitor, S.; Gessner, V. H.
    Alkali Metal Carbenoids: A Case of Higher Stability of the Heavier Congeners
    Angewandte Chemie-International Edition 2016, 55, 7712-7716

    Seifert, S.; Schmidt, D.; Würthner, F.
    A cross-coupling-annulation cascade from peri-dibromonaphthalimide to pseudo-rylene bisimides Organic Chemistry Frontiers 2016, 3, 1435-1442

    Seifert, S.; Shoyama, K.; Schmidt, D.; Würthner, F.
    An Electron-Poor C64 Nanographene by Palladium-Catalyzed Cascade C-C Bond Formation: One-Pot Synthesis and Single-Crystal Structure Analysis
    Angewandte Chemie-International Edition 2016, 55, 6390-6395

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    :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   2015   :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

    Holzmeier, F.; Lang, M.; Fischer, I.; Hemberger, P.; Garcia, G. A.; Tang, X.; Loison, J. C.
    Assignment of high-lying bending mode levels in the threshold photoelectron spectrum of NH2: a comparison between pyrolysis and fluorine-atom abstraction radical sources
    Physical Chemistry Chemical Physics 2015, 17, 19507-19514

    Klein, J. H.; Schmidt, D.; Steiner, U. E.; Lambert, C.
    Complete Monitoring of Coherent and Incoherent Spin Flip Domains in the Recombination of Charge-Separated States of Donor-Iridium Complex-Acceptor Triads
    Journal of the American Chemical Society 2015, 137, 11011-11021

    Schmidt, D.; Son, M.; Lim, J. M.; Krummenacher, I.; Braunschweig, H.; Kim, D.; Würthner, F. Perylene Bisimide Radicals and Biradicals: Synthesis and Molecular Properties
    Angewandte Chemie-International Edition 2015, 54, 13980-13984

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    GRK 2112 - Molecular biradicals: structure, properties and reactivity
    Am Hubland
    97074 Würzburg

    Phone: +49 931 31-85423

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    Hubland Nord, Geb. 42