Graduiertenkolleg 2112


    :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   2018   :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

    Hu, Y. H.; E. M. Hutter; P. Rieder; I. Grill; J. Hanisch; M. F. Ayguler; A. G. Hufnagel; M. Handloser; T. Bein; A. Hartschuh; K. Tvingstedt; V. Dyakonov; A. Baumann; T. J. Savenije; M. L. Petrus; P. Docampo
    Understanding the Role of Cesium and Rubidium Additives in Perovskite Solar Cells: Trap States, Charge Transport, and Recombination.
    Adv. Energy Mater., 2018, 8, 1703057

    Ma, X. N.; M. Wenzel; H. C. Schmitt; M. Flock; E. Reusch; R. Mitric; I. Fischer; T. Brixner
    Disentangling the photochemistry of benzocyclobutenedione.
    Phys. Chem. Chem. Phys., 2018, 20, 22, 15434-15444.

    Reiss, H.; L. Ji; J. Han; S. Koser; O. Tverskoy; J. Freudenberg; F. Hinkel; M. Moos; A. Friedrich; I. Krummenacher; C. Lambert; H. Braunschweig; A. Dreuw; T. B. Marder; U. H. F. Bunz 
    Bromination Improves the Electron Mobility of Tetraazapentacene
    Angewandte Chemie-International Edition, 2018, 57, 30, 9543-9547.

    Schleier, D.; P. Constantinidis; N. Fassheber; I. Fischer; G. Friedrichs; P. Hemberger; E. Reusch; B. Sztaray; K. Voronova
    Kinetics of the a-C3H5 + O2 Reaction, Investigated by Photoionization Using Synchrotron Radiation
    Phys. Chem. Chem. Phys., 2018, 20, 16, 10721-10731

    Steiner, U. E.; J. Schafer; N. N. Lukzen; C. Lambert
    J-Resonance Line Shape of Magnetic Field-Affected Reaction Yield Spectrum from Charge Recombination in a Linked Donor-Acceptor Dyad
    J. Phys. Chem. C, 2018, 122, 22, 11701-11708

    Ji L.; Krummenacher I.; Friedrich A.; Lorbach A.; Haehnel M.; Edkins K.; Braunschweig H.; Marder T. B.
    Synthesis, Photophysical, and Electrochemical Properties of Pyrenes Substituted with Donors or Acceptors at the 4- or 4,9-Positions
    J. Org. Chem., 2018, 83 (7), 3599–3606

    Böhnke J.; Dellermann T.; Celik M. A.; Krummenacher I.; Dewhurst R. D.; Demeshko S.; Ewing W. C.; Hammond K.; Heß M.; Bill E.; Welz E.; Röhr M. I. S.; Mitrić R.; Engels B.; Meyer F.; Braunschweig H.
    Isolation of diborenes and their 90°-twisted diradical congeners
    Nature Communications 9, 2018, 1197

    Rausch R.; Schmidt D.; Bialas D.; Krummenacher I.; Braunschweig H.; Würthner F.
    Stable Organic (Bi)Radicals by Delocalization of Spin Density into the Electron-Poor Chromophore Core of Isoindigo
    Chem. Eur. J. 2018, 24, 3420 –3424.

    Légaré, M.-A.; Bélanger-Chabot G.; Dewhurst R. D.; Welz E.; Krummenacher I.; Engels B.; Braunschweig H.
    Nitrogen fixation and reduction at boron
    Science 359, 2018, 896–900

    Kaiser, D.; Reusch, E.; Hemberger, P.; Bodi, A.; Welz, E.; Engels, B.; Fischer, I.
    The ortho-Benzyne Cation is Not Planar
    Phys. Chem. Chem. Phys., 2018, 20, 3988-3996

    To top

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

    Ji L., Friedrich A.; Krummenacher I.; Eichhorn A., Braunschweig H.; Moos M.; Hahn S.; Geyer F.; Tverskoy O.; Han J.; Lambert C.; Dreuw A.; Marder TB.; Bunz U. H. F.
    Preparation, Properties, and Structures of the Radical Anions and Dianions of Azapentacenes
    Journal of the American Chemical Society 2017, 139 (44), pp 15968–15976

    Merz J.; Fink J.; Friedrich A.; Krummenacher I.; Al Mamari HH.; Lorenzen S.; Haehnel M.; Eichhorn A.; Moos M.; Holzapfel M.; Braunschweig H.; Lambert C.; Steffen A.; Ji L.; Marder TB.
    Pyrene Molecular Orbital Shuffle—Controlling Excited State and Redox Properties by Changing the Nature of the Frontier Orbitals
    Chem. Eur. J. 2017, 23, 13164–13180

    Brueckner, C.; Stolte, M.; Wuerthner, F.;Pflaum J.; Engels B.
    QM/MM calculations combined with the dimer approach on the static disorder at organic-organic interfaces of thin-film organic solar cells composed of small molecules
    J Phys Org Chem. 2017, 30, 1099-1395

    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

    To top

    :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   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

    To top

    :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   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

    To top

    Data privacy protection

    By clicking 'OK' you are leaving the web sites of the Julius-Maximilians-Universität Würzburg and will be redirected to Facebook. For information on the collection and processing of data by Facebook, refer to the social network's data privacy statement.

    Data privacy protection

    By clicking 'OK' you are leaving the web sites of the Julius-Maximilians-Universität Würzburg and will be redirected to Twitter. For information on the collection and processing of data by Facebook, refer to the social network's data privacy statement.


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

    Phone: +49 931 31-85423

    Find Contact

    Hubland Nord, Geb. 42