GRK 1221:  Control of the Electronic Properties of Aggregated Pi-conjugated Molecules

• Subject Area: Physical Chemistry ; Molecular Chemistry
• Term: from 2006 to 2015
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 949699

• Final Report Year: 2016

Final Report Abstract

Zum Aufbau opto-elektronischer Bauteile wie Transistoren, Solarzellen oder Leuchtdioden werden zunehmend konjugierte Polymere und Moleküle verwandt, da sie halbleitende Eigenschaften mit einfacher Verarbeitung und kostengünstiger Herstellung verbinden. Die Eigenschaften dieser funktionellen organischen Materialien werden weitgehend durch die intermolekularen Wechselwirkungen zwischen den Monomereinheiten bestimmt. Es war daher das vorrangige wissenschaftliche Ziel unseres Graduiertenkollegs, durch experimentelle und theoretische Untersuchung ausgewählter Modellsysteme den Einfluss der intermolekularen Wechselwirkungen auf die elektronischen Eigenschaften aggregierter π-Systeme besser zu verstehen sowie neue Methoden zur Charakterisierung und Vorhersage zu entwickeln. Diese Zusammenhänge wurden exemplarisch – aber möglichst genau – anhand von Modellsystemen eruiert. Bei jedem der im Folgenden aufgelisteten Themenbereiche wurden die Systeme zunächst synthetisch hergestellt, anschließend spektroskopisch charakterisiert und theoretisch modelliert: Modellsysteme mit kovalent verknüpften Chromophoren; Borol-basierte Verbindungen mit ungewöhnlichen elektronischen Eigenschaften; Gemischtvalente Verbindungen; an Metalloberflächen vororientierte Chromophore mit ausgedehnten π-Systemen; Kohlenstoffnanoröhren unterschiedlicher Größe und elektronischer Struktur; Entwicklung theoretischer Ansätze zur verlässlichen Vorhersage photophysikalischer Eigenschaften. Das Ausbildungsziel des Graduiertenkollegs bestand darin, den Kollegiaten die physiko-chemischen Grundlagen der oben genannten Effekte und ihre theoretische Behandlung im Kontext mit der Bedeutung für die Optimierung funktioneller organischer Materialien näherzubringen. Das Ausbildungsprogramm umfasste die zentralen sich aus der Chemie und Physik der Systeme ergebenden Fragestellungen. Dadurch ermöglichte das Graduiertenkolleg die Ausbildung von Wissenschaftlern, die auf dem immer wichtiger werdenden Gebiet molekularer Materialien und neuer Werkstoffe (z.B. in Photovoltaik, Optoelektronik, Displaytechnologie) hervorragend einsetzbar sind. Die Erfolge des GRK 1221 lassen sich an Hand der publizierten Arbeiten und ihrer Zitationen oder der Anzahl an erfolgreich abgeschlossener Dissertationen ablesen. So erarbeitete das GRK 1221 z.B. neue Erkenntnisse über das Verhalten von Exzitonen in Aggregaten, überraschende Einblicke in die elektronische Struktur auf Metalloberflächen vororientierter Systeme, die Entwicklung und Charakterisierung bis dato noch nicht realisierter Borol- und Paracylcophanverbindungen mit verblüffenden elektronischen Eigenschaften, sowie ein besseres Verständnis der bei Kohlenstoffnanoröhren auftretenden Effekte. Ein für die wissenschaftliche Landschaft der Julius-Maximilian-Universität Würzburg bedeutender Erfolg des GRK 1221 bestand darin, dass die im Laufe seines neunjährigen Bestehens durchgeführten Arbeiten zu einem starken Netzwerk aus Mitgliedern der Fakultät für Chemie und Pharmazie sowie der Fakultät für Physik und Astronomie führte. Von diesem Netzwerk profierten gleich zwei weitere Verbundprojekte, die Forschergruppe 1809 sowie das GRK 2112. Sie verfolgen zwar andere Schwerpunkte, ihr Erfolg basiert jedoch auch auf dem bestehenden Netzwerk.

Publications

• Characterization of ultrathin organic hereointerfaces – SnPc/PTCDA/Ag(111). Surface Science 604, 1619-1622 (2010)
  M. Haeming, M. Wiessner, M. Greif, A. Schöll, F. Reinert
  
• Coherent two-dimensional ultraviolet spectroscopy in fully noncollinear geometry. Optics Letters 35 (24), 4178-4180 (2010)
  U. Selig, C.-F. Schleussner, M. Foerster, F. Langhojer, P. Nuernberger, T. Brixner
  
• Dissipative wave-packet dynamics of hydrophobic – hydrophilic site switching in phenol-Ar clusters. J. Phys. Chem. A 114, 9743 (2010)
  C. Walther, R. Kritzer, A. Schubert, C. Meier, O. Dopfer, V. Engel
  
• Electronic structure of ultrathin heteromolecular organic-metal interfaces: SnPc/PTCDA/Ag(111) and SnPc/Ag(111). Physical Review B 82 (23), 235432 (2010)
  M. Haeming, M. Greif, C. Sauer, A. Schöll, F. Reinert
  
• Energetics of excited states in the conjugated poymer poly (3-hexylthiophene). Physical Review B 81 (8), 085202 (2010)
  C. Deibel, D. Mack, J. Gorenflot, A. Schöll, S. Krause, F. Reinert, D. Rauh, V. Dyakonov
  
• Mapping of quantum phases by two-dimensional vibronic spectroscopy of wave-packet revivals. Phys. Rev. A 82, 013419 (2010)
  A. Schubert, K. Renziehausen, V. Engel
  
• Molecular quantum control landscapes in von Neumann time-frequency phase space. Journal of Chemical Physics 133 (16) (2010)
  S. Ruetzel, C. Stolzenberger, S. Fechner, F. Dimler, T. Brixner, D. J. Tannor
  
• Paracyclophanes as model compounds for strongly interacting π-systems. Part1. Pseudo-orthodihydroxy[2.2]paracyclophane. Phys. Chem. Chem. Phys. 12, 9339-9346 (2010)
  C. Schon, W. Roth, I. Fischer, J. Pfister, C. Kaiser, R. F. Fink, B. Engels
  
• Polymeric Squaraine Dyes as Electron Donors in Bulk Heterojunction Solar Cells. Macromol Chem. Phys 211, 1098-1108 (2010)
  S. F. Völker, S. Uemura, M. Limpinsel, M. Mingebach, C. Deibel, V. Dyakonov, C. Lambert
  
• Probing antiaromaticity: resonance Raman investigation of a series of differently substituted boroles. Journal of Raman spectroscopy 41 (6), 636-641 (2010)
  J. Köhler, S. Lindenmeier, I. Fischer, H. Braunschweig, T. Kupfer, D. Gamon, C. Chiu
  
• Spatiotemporal control of nanooptical excitations. Proceedings of the National Academy of Sciences of the United States of America 107 (12), 5329-5333 (2010)
  M. Aeschlimann, M. Bauer, D. Bayer, T. Brixner, S. Cunovic, F. Dimler, A. Fischer, W. Pfeiffer, M. Rohmer, C. Schneider, F. Steeb, C. Strüber, C. V. Voronine
  
• Synthesis and Electron Transfer Characteristics of a Neutral, Low-Band-Gap, Mixed-Valence Polyradical. Chemistry of Materials 22 (24), 6641-6655 (2010)
  D. Reitzenstein, T. Quast, F. Kanal, M. Kullmann, S. Ruetzel, M. S. Hammer, C. Deibel, V. Dyakonov, T. Brixner, C. Lambert
  
• Time-resolved measurements of electron transfer processes at the PTCDA/Ag (111) interface European Physics Journal B 75, 23-30 (2010)
  C. H. Schwalb, M. Marks, S. Sachs, A. Schöll, F. Reinert, E. Umbach, U. Höfer
  
• About the correlation between the electronic structure and transport properties of (2.2)paracyxlophanes and merocyanines
  Pfister Johannes
  
• Accurate Intermolecular Potentials with Physically Grounded Electrostatics. J. Chem. Theo. Comp. 7, 1791-1803 (2011)
  M. Tafipolsky, 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. 32, 1971-1981 (2011)
  W. Liu, V. Settels, P. H. P. Harbach, A. Dreuw, A, R. F. Fink, B. Engels
  
• Computational and spectroscopic studies of organic mixed-valence compounds: where is the charge? Phys. Chem. Chem. Phys 13 (38), 16973-16986 (2011)
  M. Kaupp, M. Renz, M. Parthey, M. Stolte, F. Würthner, C. Lambert
  
• Design and synthesis of Raman reporter molecules for tissue imaging by immuno-SERS microscopy. J. Biophotonics 4, 453-463 (2011)
  M. Schütz, C. I. Müller, M. Salehi, C. Lambert, S. Schlücker
  
• Electrochemical and optical characterization of triarylamine functionalized gold nanoparticles. SLangmuir 27, 5029-5039 (2011)
  C. I. Müller, C. Lambert
  
• 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, Vol. 1, 1-22 (2011)
  B. Engels, W. Liu, J. Pfister, V. Settels, H. Zhao, R. F. Fink
  
• Energy shift and wave function overlap of metal-organic interface states. Physical Review B 84 (8), 081301 (2011)
  M. Marks, N. L. Zaitsev, B. Schmidt, C. H. Schwalb, A. Schöll, I. A. Nechaev, P. M. Echenique, E. V. Chulkov, U. Höfer
  
• ExcitonCoupling in Valence and Core Excited Aggregates of pi-Conjugated Molecules
  Liu, Wenlan
  
• Experimental determination of the attenuation length of electrons in organic molecular solids: The example of PTCDA. Surface Science 605 (9-10), 878-882 (2011)
  T. Graber, F. Forster, A. Schöll, F. Reinert
  
• Femtochemistry of Pericyxlix Reactions & Advances towards Chiral Control
  Buback, Felix Johannes
  
• First-principles calculations of anisotropic charge-carrier mobilities in organic semiconductor crystals. Phys. Rev. B 83, 155208 (2011)
  Stehr, J. Pfister, R.F. Fink, B. Engels, C. Deibel
  
• Foldamer with spiral perylene bisimide staircase aggregate structure. Chem. Sci. 2, 2049-2100 (2011)
  V. Dehm, M. Büchner, J. Seibt, V. Engel, F. Würthner
  
• Interference effects in vibronic 2D-spectra of diatomic molecules. Z. Phys. Chem. 225, 703 (2011)
  A. Schubert, V. Engel
  
• New Set-Up for High-Quality Soft-X-Ray Absorption Spectroscopy of large Organic Molecules in the Gas Phase. Journal of Electron Spectroscopy and Related Phenomena, 184 (8-10), 452-456 (2011)
  F. Holch, D. Hübner, R. Fink, A. Schöll, E. Umbach
  
• Orbital density reconstruction for molecules. Physical Review Letters 107 (19) (2011)
  M. Dauth, T. Körzdörfer, S. Kümmel, J. Ziroff, M. Wiessner, A. Schöll, F. Reinert, M. Arita, K. Shimada
  
• Paracyclophanes as model compounds for strongly interacting pi-systems. Part 2: Monohydroxy[2.2]paracyclophane. Phys. Chem. Chem. Phys. 13, 11076-11082 (2011)
  C. Schon, W. Roth, I. Fischer, C. Kaiser, J. Pfister, R. Fink, B. Engels
  
• Paracyclophanes as model compounds for strongly interacting π-systems, Part 3: Influence of the substitution pattern on photoabsorption properties. J. Phys. Chem. A 115, 3583-3591 (2011)
  J. Pfister, C. Schon. W. Roth, C. Kaiser, C. Lambert, K. Gruß, H. Braunschweig, I. Fischer, R. Fink, B. Engels
  
• Reaction Dynamics of a Molecular Switch Unveiled by Coherent Two-Dimensional Electronic Spectroscopy. Journal of the American Chemical Society 133 (33), 13074-13080 (2011)
  M. Kullmann, S. Ruetzel, J. Buback, P. Nuernberger, T. Brixner
  
• Squaraine Dyes as Efficient Coupling Bridges between Triarylamine Redox Centres. Chem. Eur. J. 17, 14147-14163 (2011)
  S. F. Völker, M. Renz, M. Kaupp, C. Lambert
  
• The Pentaphenylborole-2,6-Lutidine Adduct: A System with Unusual Thermochromic and Photochromic Properties. Angewandte Chemie- International Edition 50 (12), 2833-2836 (2011)
  K. Ansorg, H. Braunschweig, C. Chiu, B. Engels, D. Gamon, M. Hügel, T. Kupfer, K. Radacki
  
• Threshold photoelectron spectrum of isolated NTCDA. Z. Phys. Chem. 225, 715 (2011)
  K. H. Fischer, I. Fischer, A. Bodi
  
• Two-dimensional vibronic spectroscopy of coherent wave-packet motion. J. Chem. Phys 134, 104304 (2011)
  A. Schubert, V. Engel
  
• Ultrafast dynamics of isolated fluorenone. J. Phys. Chem. A 115, 14249 (2011)
  J. Köhler, P. Hemberger, I. Fischer, G. Piani, L. Poisson
  
• Vibronic structure in resonant Auger Raman spectroscopy of large pi-conjugated molecules. Chemical Physics Letters 510, 82-86 (2011)
  M. Haeming, L. Weinhardt, A. Schöll, F. Reinert
  
• A Pass Too Far: Dissociation of Internal Energy Selected Paracyclophane Cations, Theory vs. Experiment. Phys. Chem. Chem. Phys. 14, 11920 (2012)
  P. Hemberger, C. Schon, A. Bodi, M. Steinbauer, K.H. Fischer, C. Kaiser, I. Fischer
  (See online at https://doi.org/10.1039/c2cp40905d)
• Adsorbate-substrate charge transfer and electron-hole correlation at adsorbate/metal interfaces. Physical Review B 85 (23) 235132 (2012)
  M. Häming, A. Schöll, E. Umbach, F. Reinert
  (See online at https://doi.org/10.1103/PhysRevB.85.235132)
• Bonding in a borylene complex investigated by photoionization and dissociative photoionization. Chem. Eur. J. 18, 4533 (2012)
  K. H. Fischer, M. Schneider, I. Fischer, B. Pfaffinger, H. Braunschweig, B. Sztaray, A. Bodi
  (See online at https://doi.org/10.1002/chem.201103993)
• Charge-Transfer Interactions in Tris-Donor-Tris-Acceptor Hexaarylbenzene Redox Chromophores. Chem. Eur. J. 18, 11937-11948 (2012)
  M. Steeger, C. Lambert
  (See online at https://doi.org/10.1002/chem.201104020)
• Comparative analysis of the energy levels of planar and core-twisted perylene bisimides in solution and solid state by UV/VIS, CV, and UPS/IPES. Applied Physics A: Materials Science & Processing 108, 629-637 (2012)
  C. Arantes, M. Scholz, R. Schmidt, V. Dehm, M. Rocco, A. Schöll, F. Reinert, F. Würthner
  (See online at https://doi.org/10.1007/s00339-012-6941-3)
• Comparison of the electronic structure of different perylene-based dye-aggregates. J. Comp. Chem. 33, 1544-1553 (2012)
  V. Settels, W.-L. Liu, J. Pflaum, R. F. Fink, B. Engels
  (See online at https://doi.org/10.1002/jcc.22986)
• Different views on the electronic structure of nanoscale graphene – Aromatic molecule versus quantum dot. New Journal of Physics, 14, 113008 (2012)
  M. Wiessner, N. S. Rodriguez-Lastra, J. Ziroff, F. Forster, P. Puschnig, L. Dössel, K. Müllen, A. Schöll, F. Reinert
  (See online at https://doi.org/10.1088/1367-2630/14/11/113008)
• DNA-Kohlenstoffnanorohr-Konjugate: Biokompatibilität, ex vivo-Verhalten, Funktionalisierung
  Kröker Kristin
  
• Electronic and geometric structure of the PTCDA: Ag(110) interface probed by angle-resolved photoemission. Physical Review B 86 (4): 045417 (2012)
  M. Wiessner, D. Hauschild, V. Feyer, K. Winkler, B. Krömker, A. Schöll, F. Reinert
  (See online at https://doi.org/10.1103/PhysRevB.86.045417)
• Ferrocensubstituierte Polyborole
  Gamon Daniela
  
• Fragment momentum distributions obtained from coupled electron-nuclear dynamics. J. Chem. Phys 136, 104306 (2012)
  K. Hader, V. Engel
  (See online at https://doi.org/10.1063/1.3691831)
• Localization/Delocalization of Charges in Bay-Linked Perylene Bisimides. Chem. Eur. J. 18, 6764-6775 (2012)
  W. Jiang, C. Xiao, L. Hao, Z. Wang, H. Ceymann
  (See online at https://doi.org/10.1002/chem.201103954)
• Long-Lived Singlet and Triplet Charge Separated States in Small Cyclophane Bridged Triarylamine- Naphthalene Diimide Dyads. J. Phys. Chem. C 116, 15265-15280 (2012)
  C. Kaiser, A. Schmiedel, M. Holzapfel, C. Lambert
  (See online at https://doi.org/10.1021/jp304391x)
• Low-energy scale excitations in the spectral function of organic monolayer systems. Physical Review B 85 (16) (2012)
  J. Ziroff, S. Hame, M. Kochler, A. Bendounan, A. Schöll, F. Reinert
  (See online at https://doi.org/10.1103/PhysRevB.85.161404)
• Methods of Nonlinear Femtosecond Spectroscopy in the Visible and Ultraviolet Regime and their Application to Coupled Multichromophore Systems
  Selig Ulrike
  
• Oligo(borolyl)benzenes – Synthesis and Properties. Chemistry A European Journal 18 (45), 14292-14304 (2012)
  H. Braunschweig, C. Chiu, A. Damme, B. Engels, D. Gamon, C. Hörl, T. Kupfer, I. Krummenacher, K. Radacki, C. Walter
  
• Ortho-methylated tribenzotriquinacenes – paving the way to curved carbon networks. Chem. Commun. 48, 1502-1504 (2012)
  Y. Kirchwehm, A. Damme, T. Kupfer, H. Braunschweig, A. Krueger
  (See online at https://doi.org/10.1039/c1cc14703j)
• Perylene Bisimide Dimer Aggregates: Fundamental Insight into Self- Assembly by NMR and UV/Vis Spectroscopy. Chem. Eur. J. 18, 13665–13677 (2012)
  C. Shao, M. Grüne, M. Stolte, F. Würthner
  (See online at https://doi.org/10.1002/chem.201201661)
• Phenylpropargyl radicals and their dimerization products: An IR/UV double resonance study. J. Phys. Chem. A 116, 8515 (2012)
  K. Fischer, J. Herterich, I. Fischer, S. Jaeqx, A. Rijs
  (See online at https://doi.org/10.1021/jp306075a)
• Quantum chemical description of ultrafast exciton self-trapping in perylene based materials
  Settels Volker
  
• Reorganization of perylene bisimide J-aggregates: from delocalized collective to localized individual excitations. Nanoscale 4, 218–223 (2012)
  Y. Tian, V. Stepanenko, T. E. Kaiser, F. Würthner, I. G. Scheblykin
  (See online at https://doi.org/10.1039/c1nr10973a)
• Solvent and substituent effects on aggregation constants of perylene bisimide pi-stacks – a linear free energy relationship analysis. Org. Biomol. Chem. 10, 5845–5855 (2012)
  Z. Chen, B. Fimmel, F. Würthner
  (See online at https://doi.org/10.1039/c2ob07131b)
• Theoretische Untersuchungen zur linearen und mehrdimensionalen Spektroskopie von Aggregaten
  Schubert Alexander
  
• Ultrafast charge-transfer dynamics of donor-substituted truxenones. Phys. Chem. Chem. Phys. 14 (31), 11081-11089 (2012)
  J. Koehler, J. T. Quast, J. Buback, I. Fischer, T. Brixner, P. Nuernberger, B. Geiß, J. Mager, C. Lambert
  (See online at https://doi.org/10.1039/c2cp41061c)
• Vibronic energy localization in weakly coupled small molecular aggregates. Chem. Phys. Lett. 541 (49) (2012)
  J. Wehner, A. Schubert, V. Engel
  (See online at https://doi.org/10.1016/j.cplett.2012.05.034)
• Analyse der chemischen Reaktionen ungesättigter Verbindungen mit FEL-und Synchrotronstrahlung
  Fischer Kathrin
  
• Backbone-Directed Perylene Dye Self-Assembly into Oligomer Stacks. Angew. Chem. 125, 10657–10661; Angew. Chem. Int. Ed. 52, 10463–10467 (2013)
  C. Shao, M. Stolte, F. Würthner
  
• Carrier Envelope Phase Effects induced by weak multicycle pulses: localized quantum dynamics in double well potentials. Chem. Phys. Lett. 579, 23 (2013)
  K. Hader, K. Renziehausen, V. Engel
  (See online at https://doi.org/10.1016/j.cplett.2013.06.020)
• Cation-π Interactions: Accurate Intermolecular Potential from Symmetry-Adapted Perturbation Theory. J. Chem. Phys. B 117, 10093-10102 (2013)
  K. Ansorg, M. Tafipolsky, B. Engels
  (See online at https://doi.org/10.1021/jp403578r)
• Core hole-electron correlation in coherently coupled molecules. Physical Review Letters 111, 048102 (2013)
  M. Scholz, F. Holch, C. Sauer, M. Wiessner, A. Schöll, F. Reinert
  (See online at https://doi.org/10.1103/PhysRevLett.111.048102)
• Electronic structure and excited state dynamics in optically excited PTCDA films investigated with 2- photon photoemission. Journal of Chemical Physics 139, 124701 (2013)
  M. Marks, S. Sachs, C. H. Schwalb, A. Schöll, U. Höfer
  (See online at https://doi.org/10.1063/1.4818541)
• Gas-phase-IR and solid-state Raman investigation of paracyclophanes. Z. Phys. Chem. 227, 23 (2013)
  J. Herterich, S. Zeißner, I. Fischer
  (See online at https://doi.org/10.1524/zpch.2013.0211)
• Lateral band formation and hybridization in molecular monolayers: NTCDA on Ag(110) and Cu(100). Physical Review B 88, 075437 (2013)
  M. Wiessner, J. Kübert, V. Feyer, P. Puschnig, A. Schöll, F. Reinert
  (See online at https://doi.org/10.1103/PhysRevB.88.075437)
• Mechanistic Insights into SARS Coronavirus Main Protease by Computational Chemistry Methods
  Paasche Alexander
  
• Multiple Reduction of 2,5-Bis(borolyl)thiophene: Isolation of a Negative Bipolaron by Comproportionation. Angewandte Chemie – International Edition 52 (49), 12852-12855 (2013)
  H. Braunschweig, V. Dyakonov, B. Engels, Z. Falk, C. Hörl, J. H. Klein, T. Kramer, H. Kraus, I. Krummenacher, C. Lambert, C. Walter
  (See online at https://doi.org/10.1002/anie.201306969)
• On the parameterization of vibronic Hamiltonians for molecular aggregates using absorption line-shapes as an input. J. Chem. Phys. 139, 054303 (2013)
  C. Brüning, K. Renziehausen, V. Engel
  (See online at https://doi.org/10.1063/1.4816765)
• Photoionisation of the tropyl radical. Beilstein J. Org. Chem. 9, 681 (2013)
  K.H. Fischer, P. Hemberger, A. Bodi, I. Fischer
  
• Photophysics of Delocalized Excitons in Carbazole Dendrimers. Journal of Physical Chemistry A 117 (29), 6270-6278 (2013)
  I. Hwang, U. Selig, S. S. Y. Chen, P. E. Shaw, T. Brixner, P. L. Burn, G. D. Scholes
  
• Quadruple π Stacks of Two Perylene Bisimide Tweezers: A Bimolecular Complex with Kinetic Stability. Angew.Chem. 2013, 125, 7630–7634; Angew. Chem. Int. Ed. 2013, 52, 7482–7486 (2013)
  C. Shao, M. Stolte, F. Würthner
  (See online at https://doi.org/10.1002/anie.201302479)
• Similarities and Differences in the Optical Response of Perylene-Based Hetero-Bichromophores and Their Monomeric Units. ChemPhysChem 14, 1413-1422 (2013)
  U. Selig, P. Nuernberger, V. Dehm, V. Settels, M. Gsaenger, B. Engels, F. Wuerthner, T. Brixner
  (See online at https://doi.org/10.1002/cphc.201300062)
• Structure Formation in Organic Thin Films Observed in Real Time by Energy Dispersive NEXAFS. New Journal of Physics 15, 083052 (2013)
  M. Scholz, C. Sauer, M. Wiessner, N. Nguyen, A. Schöll, and F. Reinert
  
• Substrate-mediated band-dispersion of adsorbate molecular states. Nature Communications 4, 1514 (2013)
  M. Wiessner, J. Ziroff, F. Forster, M. Arita, K. Shimada, P. Puschnig, A. Schöll, F. Reinert
  (See online at https://doi.org/10.1038/ncomms2522)
• The electronic structure of pyracene: A spectroscopic and computational study. Phys. Chem. Chem. Phys. 15, 8151-8161 (2013)
  J. Auerswald, B. Engels, I. Fischer, T. Gerbich, J. Herterich, A. Krueger, M. Lang, H.-C. Schmitt, C. Schon, C. Walter
  (See online at https://doi.org/10.1039/c3cp44271c)
• Thin Films of Organic Molecules: Interfaces and Epitaxial Growth in “Molecular Beam Epitaxy: From Research to Mass Production" p. 591-609, Elsevier, Amsterdam 2013
  A. Schöll, F. Schreiber
  
• Threshold photoionization of fluorenyl, benzhydryl, diphenylmethylene and their dimers. J. Phys. Chem. A, 117, 5260 (2013)
  M. Lang, F. Holzmeier, I. Fischer, P. Hemberger
  (See online at https://doi.org/10.1021/jp403158z)
• Two-dimensional vibronic spectroscopy of molecular predissociation. N. J. Phys. 15, 025008 (2013)
  J. Albert, A. Schubert, V. Engel
  (See online at https://doi.org/10.1088/1367-2630/15/2/025008)
• Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates. J. Phys. Chem. Lett 4, 792-769 (2013)
  A. Schubert, V. Settels, W. Liu, F. Würthner, C. Meier, R. Fink, S. Schindlbeck, S. Lochbrunner, B. Engels, V. Engel
  (See online at https://doi.org/10.1021/jz4000752)
• Untersuchungen zur Synthese aromatisch anellierter Pyracene und Pyracylene
  Auerswald Johannes
  
• Weak field, multiple cycle carrier-envelope phase-effects in laser excitation. Chem. Phys. Chem. 14, 1464 (2013)
  K. Renziehausen, K. Hader, W. Jakubetz, V. Engel
  (See online at https://doi.org/10.1002/cphc.201200946)
• A time-domain study of the S3 state of fluorenone. J. Phys. Chem. A 118, 1397 (2014)
  T. Gerbich, J. Herterich, J. Köhler, I. Fischer
  (See online at https://doi.org/10.1021/jp412031f)
• Accessing molecule-metal and hetero-molecular interfaces with direct and resonant photoelectron spectroscopy
  Sauer Christoph
  
• Adsorption geometry and electronic structure of iron phthalocyanine on Ag surfaces: A LEED and photoelectron momentum mapping study. Surface Science 621, 64-68 (2014)
  V. Feyer, M. Graus, P. Nigge, M. Wiessner, R. G. Acres, C. Wiemann, C. M. Schneider, A. Schöll, F. Reinert
  (See online at https://doi.org/10.1016/j.susc.2013.10.020)
• Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation. New Journal of Physics 16, 10300 (2014)
  M. Dauth, M. Wiessner, V. Feyer, A. Schöll, P. Puschnig, F. Reinert, and S. Kümmel
  (See online at https://doi.org/10.1088/1367-2630/16/10/103005)
• Anisotropy of singlet exciton diffusion in organic semiconductor crystals from ab initio approaches. J. Chem. Phys. 140, 024503 (2014)
  V. Stehr, B. Engels, J. Pflaum, C. Deibel, R. F. Fink
  (See online at https://doi.org/10.1063/1.4858464)
• Borole als Synthesebausteine für neue Organoborverbindungen
  Wahler Johannes
  
• CAST: A New Program Package for the Accurate Characterization of Large and Flexible Molecular Systems. J. Comp. Chem 35, 1801-1807 (2014)
  C. Grebner, J. Becker, D. Weber, D. Bellinger, M. Tafipolski, C. Brückner, B. Engels
  (See online at https://doi.org/10.1002/jcc.23687)
• Coherent and incoherent contributions to the carrier-envelope phase control of wave packet localization in quantum double wells. J. Chem. Phys. 140, 184316 (2014)
  K. Hader, V. Engel
  (See online at https://doi.org/10.1063/1.4874876)
• Complete determination of molecular orbitals by measurement of phase symmetry and electron density. Nature Communications 5, 4156 (2014)
  M. Wießner, D. Hauschild, C. Sauer, V. Feyer, A. Schöll, F. Reinert
  (See online at https://doi.org/10.1038/ncomms5156)
• CuPc/Au(110): Determination of the azimuthal alignment by combination of a angle-resolved photoemission and density functional theory. Journal of Electron Spectroscopy and Related Phenomena 195, 293–300 (2014)
  D. Lüftner, M. Milko, S. Huppman, M. Scholz, N. Ngyuen, M. Wießner, A. Schöll, F. Reinert, P. Puschnig
  (See online at https://doi.org/10.1016/j.elspec.2014.06.002)
• Der Einfluss von Relaxationsprozessen auf die Exzitonendiffusion für auf Perylenverbindungen basierende organische Halbleiter
  Renziehausen Klaus
  
• Electronic Spectroscopy of 1-Phenylethynyl-Naphthalene. J. Phys. Chem. A 118, 2915-2921 (2014)
  P. Constantinidis, M. Lang, J. Herterich, I. Fischer, J. Auerswald, A. Krueger
  (See online at https://doi.org/10.1021/jp412482p)
• Formation of Metal-Organic Interface States studied with 2PPE. Journal of Electron Spectroscopy and Related Phenomena, 195 263-271 (2014)
  M. Marks, A. Schöll, and U. Höfer
  (See online at https://doi.org/10.1016/j.elspec.2014.02.009)
• Identification of ultrafast relaxation processes as a major reason for inefficient exciton diffusion in perylene-based organic semiconductors. J. Am. Chem. Soc. 136, 9327-9337 (2014)
  V. Settels, A. Schubert, M. Tafipolsky, W. Liu, V. Stehr, A. Topczak, J. Pflaum, C. Deibel, R. F. Fink, V. Engel, B. Engels
  (See online at https://doi.org/10.1021/ja413115h)
• Interface originated modification of electron-vibration coupling in resonant photoelectron spectroscopy. Physical Review B 89, 075413 (2014)
  C. Sauer, M. Wiessner, A. Schöll, F. Reinert
  (See online at https://doi.org/10.1103/PhysRevB.89.075413)
• Nonthermally activated exciton transport in crystalline organic semiconductor thin films. Phys.Rev. B, 89, 201203 (2014)
  A. K. Topczak, T. Roller, B. Engels, W. Brütting, J. Pflaum
  (See online at https://doi.org/10.1103/PhysRevB.89.201203)
• Photoinduced Electron Transfer Dynamics in Triarylamine-Naphthalene Diimide Cascades. J. Phys. Chem. C 118, 27698-27714 (2014)
  F. Zieschang, M. H. Schreck, A. Schmiedel, M. Holzapfel, J. H. Klein, C. Walter, B. Engels, C. Lambert
  (See online at https://doi.org/10.1021/jp5085058)
• Photoionization and Pyrolysis of a 1,4-Azaborinine: Retro-Hydroboration in the Cation and Identification of Novel Organoboron Ring Systems. Chem. Eur. J. 20, 9683 (2014)
  F. Holzmeier, M. Lang, P. Hemberger, A. Bodi, M. Schäfer, R. Dewhurst, H. Braunschweig, I. Fischer
  (See online at https://doi.org/10.1002/chem.201402884)
• QM/MM Investigations of Organic Chemistry oriented Questions. Top Curr Chem, 351, 25-101 (2014)
  T. C. Schmidt, A. Paasche, C. Grebner, K. Ansorg, J. Becker, W. Lee, B. Engels
  (See online at https://doi.org/10.1007/128_2011_309)
• Singlett Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates. J. Chem. Theo. And Comp. 10, 1242-1255 (2014)
  V. Stehr, R. F. Fink, B. Engels, J. Pflaum, C. Deibel
  (See online at https://doi.org/10.1021/ct500014h)
• Spectroscopic Demonstration of Excinton Dynamics and Excimer Formation in a Sterically Controlled Perylene Bisimide Dimer Aggregate. J. Phys. Chem. Lett 5, 3601-3607 (2014)
  M. Son, K. H. Park, C. Shao, F. Würthner, D. Kim
  (See online at https://doi.org/10.1021/jz501953a)
• Theoretical analysis of the relaxation dynamics in perylene bisimide dimers excited by femtosecond laser pulses. J. Phys. Chem. A 118, 1408-1412 (2014)
  Schubert, M. Falge, M. Kess, V. Settels, S. Lochbrunner, W. T. Strunz, F. Würthner, B. Engels, V. Engel
  (See online at https://doi.org/10.1021/jp412166a)
• A Combined Experimental and Theoretical Study on the Isomers of 2,3,4,5-Tetracarba-nido- Hexaborane(6) Derivatives and Their Photophysical Properties. Chemistry – A European Journal 21 (1), 210-218 (2015)
  H. Braunschweig, S. Ghosh, J. O. C. Jimenez-Halla, J. H. Klein, C. Lambert, K. Radacki, A. Steffen, A. Vargas, J. Wahler
  (See online at https://doi.org/10.1002/chem.201405017)
• A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems. J. Chem. Phys, 143, 084106 (2015)
  W. L. Liu, B. Lunkenheimer, V. Settels, B. Engels, R. F. Fink, A. Kohn
  (See online at https://doi.org/10.1063/1.4929352)
• A Time-Resolved Study of Isolated 1,8-Naphthalic Anhydride and 1,4,5,8-Naphthalene-Tetracarboxylic Dianhydride. J. Phys. Chem. A 119, 6006 (2015)
  T. Gerbich, H.-C. Schmitt, I.Fischer, J. Petersen, J. Albert, R. Mitrić
  (See online at https://doi.org/10.1021/jp511843q)
• Adsorption und Desorption von (Bio-) Polymeren
  Brunecker Frank
  
• Circular dichroism and accumulative polarimetry of chiral femtochemistry
  Steinbacher Andreas
  
• Commensurism at Electronically Weakly Interacting Phthalocyanine/PTCDA Heterointerfaces. Physical Review B 91, 155432 (2015)
  M. Gruenewald, C. Sauer, J. Peuker, M. Meissner, F. Sojka, A. Schöll, F. Reinert, R. Forker, T. Fritz
  (See online at https://doi.org/10.1103/PhysRevB.91.155432)
• Electron Transfer and Spin Chemistry in Iridium-Dipyrrin Dyads and Triads
  Klein Johannes
  
• Excitonic States and Optoelectronic Properties of Organic Semiconductors - A Quantum-Chemical Study Focusing on Merocyanines and Perylene-Based Dyes Including the Influence of the Environment
  Walter Christof
  
• Femtosecond Transient Absorption Spectroscopy - Technical Improvements and Applications to Ultrafst Moleclar Phenomena
  Kanal Florian
  
• Folding-Induced Modulation of Excited-State Dynamics in on Oligophenylene-Ethynylene-Thethered Spiral Perylene Bisimide Aggregate. ChemPhysChem 16, 1757-1767 (2015)
  M. Son, B. Fimmel, V. Dehm, F. Würthner, D. Kim
  (See online at https://doi.org/10.1002/cphc.201500156)
• Observation of a molecule-metal interface charge transfer related feature by resonant photoelectron spectroscopy. New Journal of Physics 17, 043016 (2015)
  C. Sauer, M. Wiessner, A. Schöll, F. Reinert
  (See online at https://doi.org/10.1088/1367-2630/17/4/043016)
• Perylene Bisimide Foldamers: Synthesis and In-Depth Studies of The Ground- and Excited States Properties
  Fimmel Benjamin
  
• Phenylene Ethynylene-Tethered Perylene Bisimide Folda-Dimer and Folda-Trimer: Investigations on Folding Features in Ground and Excited Sates. Chem. Eur. J. 21, 615–630 (2015)
  B. Fimmel, M. Son, Y. Mo Sung, M. Grüne, B. Engels, D. Kim, F. Würthner
  (See online at https://doi.org/10.1002/chem.201405231)
• Pikosekunden-zeitaufgelöste Deaktivierungsprozesse in isolierten Molekülen - Fluorenon, NDCA, Me-NI und NTCDA
  Gerbich Thiemo
  
• The Photodissociation Dynamics of Cyclopropenylidene, c-C3H2. Chem. Eur. J. 21, 14486-14495 (2015)
  M. S. Schuurman, J. Giegerich, K. Pachner, D. Lang, B. Kiendl, R. MacDonell, A. Krueger, I. Fischer
  (See online at https://doi.org/10.1002/chem.201501624)
• Ultrafast Spectral Exciton Diffusion in Single-Wall Carbon Nanotubes Studied by Time-Resolved Hole Burning. J. Phys. Chem C 119, 24116-24123 (2015)
  D. Schilling, C. Mann, P. Kunkel, F. Schoeppler, T. Hertel
  (See online at https://doi.org/10.1021/acs.jpcc.5b06865)
• Zur spektralen Diffusions- und Energietransferdynamik in halbleitenden einwandigen Kohlenstoffnanoröhren
  Schilling Daniel
  
• Development and Implementation of new Simulation Possibilities in the CAST Program Package
  Becker Johannes
  
• Interaction of Polymers with Single-Wall Carbon Nanotubes. Journal of Physical Chemistry C, 2016, 120 (18), pp 10094–10103
  F. Brunecker, F. Schoeppler, T. Hertel
  (See online at https://doi.org/10.1021/acs.jpcc.6b02198)
• Interactions between low weight compounds and their environment
  Schmidt Thomas