N-Heteropolyzyklen als Funktionsmaterialien

Publications

275. Excited States Dynamics at Pentacene/Perfluoropentacene Interfaces: A Femtosecond Time-Resolved Second Harmonic Generation Study
Vipilan Sivanesan, Katharina Broch, and Petra Tegeder
ChemPhysChem, 2024, e202300904
# doi.org/10.1002/cphc.202300904 # Open Access
274. Electronic Properties of Interfaces between N-Heterotriangulene Donors and Strong Tetracyanadimethane Acceptors
Mohsen Ajdari, Ronja Pappenberger, Ina Michalsky, Friedrich Maass, Milan Kivala, Andreas Dreuw, and Petra Tegeder
2024, arxiv
# arxiv.org/abs/2403.09838 #
273. Determination of Energetic Positions of Electronic States and the Exciton Dynamics in a π-Expanded N-Heterotriangulene Derivative Adsorbed on Au(111).
Jakob Steidel, Ina Michalsky, Mohsen Ajdari, Milan Kivala, and Petra Tegeder
2024, arxiv
# arxiv.org/abs/2403.09851 #
272. Doubly Bridged Anthracenes: Blue Emitters for OLEDs
P. Ludwig, J. Mayer, L. Ahrens, F. Rominger, G. Ligorio, F. Hermerschmidt, E. List-Kratochvil, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2024, 30, e202303037.
# doi.org/10.1002/chem.202303037 #
271. Thermolysis of Biphenylene toward Cyclo-ortho-phenylenes.
D. Ehjeij, F. Rominger, U. H. F. Bunz, J. Freudenberg, K. Müllen
Angew. Chem. Int. Ed. 2024, 63
# doi/10.1002/anie.202312040 #
270. Two-Dimensional Coherent Electronic Spectrometer with Switchable Multi-Color Configurations.
O. Kefer, P. V. Kolesnichenko, T. Buckup
Review of Scientific Instruments 2024,145, 17965.
# doi/abs/10.1021/jacs.3c05518 #
269. Charge-Transfer States at Metal-Organic Interface Limit Singlet Fission Yields: A Photonically-Enhanced Pump-Probe Study
P. Kolesnichenko, M. Hertzog, F. Hainer, D. D. M. Galindo, F. Deschler, J. Zaumseil, T. Buckup
The Journal of Physical Chemistry C 2024, 128, 1496.
# doi/abs/10.1021/acs.jpcc.3c07508 #
268. Hot electrons and singlet-fission dark excitons modulate strong-coupling conditions in metal-organic optical microcavities.
P. V. Kolesnichenko, M. Hertzog, F. Hainer, O. Kefer, J. Zaumseil, T. Buckup
2024, Submitted.
# DOI:arXiv:2401.14835v1 #
267. Influence of Core Substitution on the Electronic Structure of Benzobisthiadiazoles
M. Ajdari, R. Pappenberger, Ca. Annweiler, T. Kaczun, L. Müller, L. Winkelmann, L. Ahrens, U. H. F. Bunz, A. Dreuw, P. Tegeder
J. Phys. Chem. C, 128, (2024) 4060–4069.
# doi/10.1021/acs.jpcc.3c08253 #
266. Stable Azaheptacenes
W. Zong, N. Hippchen, N. Zeitter, S. Maier, P. Ludwig, F. Rominger, J. Freudenberg, U. H. F. Bunz
J. Am. Chem. Soc. 2024,146, Accepted Article.
# doi/10.1021/jacs.3c13629 #
265. Modeling Exciton Transport in Organic Semi-conductors Using Machine Learned Hamiltonian and its Gradients.
F. Ghalami, P. Dohmen, M. Krämer, M. Elstner, W. Xi
# 10.26434/chemrxiv-2024-j0cq8 #
264. Chiral Bay-alkynylated Tetraazaperylenes: Photophysics and Chiroptical Properties.
R. Eichelmann, P. Jeudy, L. Schneider, J. Zerhoch, P. R. Mayer, J. Ballmann, F. Deschler, L. H. Gade
Org. Lett. 2024, 26, 1172.
# doi/abs/10.1021/acs.orglett.3c04257 #
263. Bay-Substituted Octaazaperopyrenedioxides as Solid-State Emitters for Strong Light-Matter Coupling.
Hertzog, M., Eichelmann, R., Jeudy, P., Wesp, T., Ballmann, J., Settele, S., Sebastian, F. L., Mischok, A., Le Roux, F., Tenopala-Carmona, F., Gather, M. C., Gade, L. H., Zaumseil, J.
J. Mater. Chem. C 2024, 12, 2745-2755.
# doi.org/10.1039/D3TC04653B #
262. Pentacene to Octacene: The Limit of Fourfold TIPS-Ethynylation
N. Zeitter, N. Hippchen, P. Baur, T. Unterreiner, F. Rominger, J. Freudenberg, U. H. F. Bunz
Organic Materials 2024, 6, Accepted Article.
# doi.org/10.1055/a-2241-0243 #
261. Stabilization of Acenes: "Geländer"-Pentacenes
P. Ludwig, F. Rominger, J. Freudenberg, U. H. F. Bunz
Angew. Chem. Int. Ed. 2024, 63, Accepted Article.
# doi/10.1002/anie.202316902 #
260. Dispersion-Driven Formation of Chiral Twisted PAH Double Helices
X. Yang, M. Brückner, F. Rominger, T. Kirschbaum, M. Mastalerz*
Chem (Cell Press) 2024, accepted.
259. Synthesis of Chiral Pyrene-Based 1,4-Dithiins
C. Keck, F. Rominger, M. Mastalerz*
Angew. Chem. Int. Ed. 2024, 64, e202319389.

 

258. A Conformationally Stable π-Expanded X-Type Double Helicene Comprising Dihydropyracylene Units with Multistage Redox Behavior
J. Bergner, J. Borstelmann, L. M. Cavinato, J. P. Fuenzalida-Werner, C. Walla, H. Hinrichs, P. Schulze, F. Rominger, R. D. Costa, A. Dreuw, M. Kivala
Chem. Eur. J. 2023, e202303336
# doi.org/10.1002/chem.202303336 #
257. HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations
O. Ziogos, A. Kubas, Z. Futera, W. Xie, M. Elstner, J. Blumberger
J. Chem. Phys. 2023, 155, 234115
# doi.org/10.1063/5.0076010 #
256. Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces
P. Dohmen, M. Krämer, P. Reiser, P. Friederich, M. Elstner, W. Xie
J. Chem. Theory Comput. 2023, 19, 3825−3838
# doi.org/10.1021/acs.jctc.3c00264 #
255. Halogenated Phenazinothiadiazoles: Electron Transporting Materials
W. Zong, N. Hippchen, B. Dittmar, M. Elter, P. Ludwig, F. Rominger, J. Freundenberg, U. H. F. Bunz
Asian J. Org.Chem. 2023, 12
# doi.org/10.1002/ajoc.202300462 #
254. Isolated Dimers Versus Solid-State Dimers of N-Heteropolycycles: Matrix-Isolation Spectroscopy in Concert with Quantum Chemistry
S. Germer, M. Bauer, O. Hübner, R. Marten, A. Dreuw, H.-J. Himmel
Chem. Eur. J. 2023
# doi/10.1002/chem.202302296 #
253. A Negatively Curved π-Expanded Pyracylene Comprising a Tropylium Cation
J. Borstelmann, J. Bergner, F. Rominger, M. Kivala
Angew. Chem. Int. Ed. 2023, e202312740
DOI: 10.1002/anie.202312740
252. Efficient Intramolecular Singlet Fission in Spiro-Linked Heterodimers
O. Kefer, L. Ahrens, J. Han, N. Wollscheid, E. Misselwitz, F. Rominger, J. Freudenberg, A. Dreuw, U. H. F. Bunz, T. Buckup
J. Am. Chem. Soc. 2023, 145, 17965-17974.
# doi/10.1021/jacs.3c05518 #
251. Zipping up Tetraazaperylene: Synthesis of Tetraazacoronenes via Double Coupling in the Bay Positions
Eichelmann, D. Rippel, J. Ballmann, L. H. Gade
Chem. Commun. 2023, 59, 12136.
# https://pubs.rsc.org/en/content/articlelanding/2023/cc/d3cc04113a #
250. Two-Photon Microprinting of 3D Emissive Structures Using Tetraazaperylene-Derived Fluorophores
R. Eichelmann, J. Monti, L.-Y. Hsu, F. Kröger, J. Ballmann, E. Blasco, L. H. Gade
Mol. Syst. Des. Eng. 2023, 8, 2023, 8, 1470.
# https://pubs.rsc.org/en/content/articlelanding/2023/me/d3me00102d #
249. Cavity Jahn-Teller polaritons in molecules
Krishna R. Nandipati, Oriol Vendrell
Phys. Rev. A 107, L061101, 2023
# https://journals.aps.org/pra/abstract/10.1103/PhysRevA.107.L061101 #
228. Gold(I)-Mediated Cyclizations of Triene-Yne Systems: An Easy Access to Cyclopenta-Fused Anthracenes
Rebeka Eshagh Saatlo, Jan P. Matiba, Matthias Rudolph, Frank Rominger, A. Stephen K. Hashmi
Chem. Eur. J. 2023, 29
# doi/10.1002/chem.202301671 #
247. Facile two-step Synthesis of para-Dithienopyrazines
Christopher Hüßler, Justin Kahle, Martin C. Dietl, Petra Krämer, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi
Org. Chem. Front. 2023, 10, 3726-3731
# https://pubs.rsc.org/en/content/articlelanding/2023/qo/d3qo00684k #
246. Synthesis of a Benzotrisazulene via Trioxobenzotrisazulene
T. Kirschbaum, F. Rominger, M. Mastalerz*
2023, Chem. Eur. J. 2023, e202301470
# doi/10.1002/chem.202301470 #
245. Palladium-Catalyzed Cyclization of a Pyryne Precursor to Higher Pyrenylenes
D. Popp, S. M. Elbert. C. Barwig, J. Petry, F. Rominger, M. Mastalerz*
Angew. Chem. Int. Ed. 2023, 62, e202219277.
# doi/10.1002/anie.202219277 #
HOT Paper! Highlighted in ChemistryViews!
244. Two Dimensional Triptycene End-Capping and Its Influence on the Self-Assembly of Quinoxalinophenanthrophenazines
Lisa Roß, Julius Reitemeier, Farhad Ghalami, Wen-Shan Zhang, Jürgen H. Gross, Frank Rominger, Sven M. Elbert, Rasmus R. Schröder, Marcus Elstner, Michael Mastalerz*
Chin. J. Chem. 2023, 41, 1198-1208.
# doi/full/10.1002/cjoc.202200754 #
243. Redox-active, porous pyrene tetraone dendritic polymers as cathode materials for lithium-ion batteries
Lucas Ueberricke, Felix Mildner, Yuquan Wu, Elisa Thauer, Tom Wickenhäuser, Wen-Shan Zhang, Yana Vaynzof, Sven M. Elbert, Rasmus R. Schröder, Rüdiger Klingeler,* Michael Mastalerz*
Mater. Adv. 2023, 4, 1604-1611.
# https://pubs.rsc.org/en/Content/ArticleLanding/2023/MA/D2MA01039A #
242. Optical and electronic properties of different thin-film polymorphs of PDIF-CN2 controlled by zone-casting conditions
Herrmann, N. J.; von Coelln, N.; Teichgreber, R. M.; Höfener, S.; Huck, C.; Ghalami, F.; Settele, S.; Hertzog, M.; Elstner, M.; Tegeder, P.; Herzig, E. M.; Zaumseil, J.
J. Mater. Chem. C 2023 11, 10185-10197
# https://pubs.rsc.org/en/content/articlelanding/2023/TC/D3TC01101A #
241. Hexakis-TIPS-Alkynylated Nonacenes: Persistent and Processible
N. Zeitter, N. Hippchen, P. Jäger, A. Weidlich, P. Ludwig, F. Rominger, A. Dreuw, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2023, 29, Accepted Article.
# doi/10.1002/chem.202302323 #
240. Influence of N-Introduction on the Electronic Structure and Properties of Polyacenes: Experiment and Quantum Chemistry in Concert
A Dreuw, P Tegeder
Physical Chemistry Chemical Physics 25, 17079-17091 (2023)
# https://pubs.rsc.org/en/content/articlehtml/2023/cp/d3cp01916k #
239. The inverted singlet-triplet gap: a vanishing myth?
A Dreuw, MT Hoffmann
Frontiers in Chemistry 11, 1239604 (2023)
# https://www.frontiersin.org/articles/10.3389/fchem.2023.1239604/abstract #
238. Perturbation theoretical approaches to strong light–matter coupling in ground and excited electronic states for the description of molecular polaritons
M Bauer, A Dreuw
The Journal of Chemical Physics 158 (12) (2023)
# https://pubs.aip.org/aip/jcp/article-abstract/158/12/124128/2881714/Perturbation-theoretical-approaches-to-strong #
237. Consistent third-order one-particle transition and excited-state properties within the algebraic-diagrammatic construction scheme for the polarization propagator
R Maier, M Bauer, A Dreuw
The Journal of Chemical Physics 159 (1) (2023)
# https://pubs.aip.org/aip/jcp/article-abstract/159/1/014104/2900735/Consistent-third-order-one-particle-transition-and #
236. Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions
Llenga S, Gryn’ova G
The Journal of Chemical Physics 158(21), 214116
# https://pubs.aip.org/aip/jcp/article/158/21/214116/2893947/Matrix-of-orthogonalized-atomic-orbital #
235. Heterophenoquinones: Tuning Optoelectronics and Electrochromicity
W. Amberg, S. Intorp, E. Dmitrieva, A. Popov, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2023, 29, e202203862.
# doi/10.1002/chem.202203862 #
234. Second Generation of Cata-Annulated Azaacene Bisimides: Towards Electron-Accepting Materials
N. Hippchen, E. Heinzel, C. Zhang, P. Jäger, M. Elter, P. Ludwig, F. Rominger, J. Freudenberg, D. Cao, U. H. F. Bunz
ChemPlusChem 2023, 88, e202300158.
# doi/10.1002/cplu.202300158 #
233. Etheno-bridged Azaacene Spiro Dimers
L. Ahrens, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2023, 29, e202301018.
# doi/10.1002/chem.202301018 #
232. Dimerization of a Reactive Azaacene Diradical: Synthesis of a Covalent Azaacene Cage
K. Fuchs, S. Rivero, A. Weidlich, F. Rominger, N. Israel, A. Popov, A. Dreuw, J. Freudenberg, J. Casado, U. H. F. Bunz
Angew. Chem. Int. Ed. 2023, 62, Accepted Article.
# doi/10.1002/anie.202305712 #
231. Adsorption Structures Affecting the Electronic Properties and Photoinduced Charge Transfer at Perylene-Based Molecular Interfaces
Sara Wirsing, Marc Hänsel, Luca Craciunescu, Valentina Belova, Frank Schreiber, Katharina Broch, Bernd Engels, Petra Tegeder
Chem. Asian J. (2023) e202300386
# https://doi.org/10.1002/asia.202300386 # Open Access
230. Accurate quantification of the stability of perylene-tetracarboxylic dianhydride on Au(111) molecule-surface interface
Vicor G. Ruiz, Christian Wagner, Friedrich Maaß, Hadi Arefi, Stephan Stremlau, Petra Tegeder, F. Stefan Tautz, Alexandre Tkatchenko
Comms. Chem., 6 (2023), No. 136.
# https://doi.org/10.1038/s42004-023-00925-2 # Open Access
229. Tetraazacoronenes and Their Dimers, Trimers and Tetramers
R. Eichelmann, J. Ballmann, L. H. Gade
Angew. Chem. Int. Ed. 2023, 62, e202309198.
Angew. Chem. 2023, 135.
# doi/10.1002/anie.202309198 #
228. High-Resolution Lithography for High-Frequency Organic Thin-Film Transistors
U. Zschieschang, H. Klauk, J. W. Borchert
Adv. Mater. Technologies 2023, 8, 2201888.
# doi/10.1002/admt.202201888 #
227. High-gain, low-voltage unipolar logic circuits based on nanoscale flexible organic thin-film transistors with small signal delays
T. Haldar, T. Wollandt, J. Weis, U. Zschieschang, H. Klauk, R. T. Weitz, J. N. Burghartz, M. Geiger
Sci. Adv. 2023, 9, eadd3669.
# doi/10.1126/sciadv.add3669 #
226. Versatile access to nitrogen-rich π-extended indolocarbazoles via a Pictet-Spengler approach
Robin Heckershoff, Lukas Eberle, Nick Richert, Christian Delavier, Michael Bruckschlegel, Moritz R. Schäfer, Petra Krämer, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi
Org. Chem. Front. 2023, 10, 12-21.
# doi.org/10.1039/D2QO01459A #
225. Acceleration Effect of Bowl-shaped Structure in Aerobic Oxidation Reaction: Synthesis of Homosumanene ortho-Quinone and Azaacene-Fused Homosumanenes
M. Nishimoto, Y. Uetake, Y. Yakiyama, A. Saeki, J. Freudenberg, U. H. F. Bunz, H. Sakurai
Chem. Eur. J. 2023, 29, e202203461.
# doi.org/10.1002/chem.202203461 #
224. The Radical Anion and Dianion of Benzo[3,4]cyclobuta[1,2-b]phenazine.
Z. Wu, N. Hippchen, J. Han, L. Ji, A. Friedrich, I. Krummenacher, H. Braunschweig, J. Krebs, M. Moos, P. Biegger, O. Tverskoy, S. Maier, C. Lambert, A. Dreuw, T. Marder, J. Freudenberg, U. H. F. Bunz
J. Org. Chem. 2023, 88, 2742-2749..
# doi.org/10.1021/acs.joc.2c02279 #
223. Azaarenes: 13 Rings in a Row by Cyclopentannulation
S. Maier, N. Hippchen, F. Jester, M. Dodds, M. Weber, L. Skarjan, F. Rominger, J. Freudenberg, U. H. F. Bunz
Angew. Chem. Int. Ed. 2023, 62, e202214031.
# doi.org/10.1002/anie.202214031 #
222. Pyridine Dimers and Their Low-Temperature Isomerization: A High-Resolution Matrix-Isolation Spectroscopy Study
O. Hübner, J. Thusek, H.-J. Himmel*
Angew. Chem.Int. Ed. 2023, e202218042.
# doi.org/10.1002/anie.202218042 #
221. Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms
M Bauer, AL Dempwolff, DR Rehn, A Dreuw
The Journal of Chemical Physics 156 (14), 144101
# https://scholar.google.de/citations?view_op=view_citation&hl=de&user=3OKJOLQAAAAJ&sortby=pubdate&citation_for_view=3OKJOLQAAAAJ:-yGd096yOn8C #
220. The Impact of Connectivity on the Electronic Structure of N-Heterotriangulenes
M. Ajdari, R. Pappenberger, C. Walla, M. Hoffmann, I. Michalsky, M. Kivala, A. Dreuw, P. Tegeder
J. Phys. Chem. C 2023, 127, 542-549
DOI: 10.1021/acs.jpcc.2c05737
219. Tetra(peri-naphthylene)anthracene: A near-IR Fluorophore with Four-Stage Amphoteric Redox Properties
S. Frisch, C. Neiß, S. Lindenthal, N. F. Zorn, F. Rominger, A. Görling, J. Zaumseil, M. Kivala
Chem. Eur. J. 2023, 29 (6), e202203101.
DOI: 10.1002/chem.202203101

218. Modularer zweistufiger Zugang zu pi-erweiterten Naphthyridin-Systemen – potente Bausteine für die organische Elektronik
Fabian Stuck, Martin C. Dietl, Maximilian Meißner, Finn Sebastian, Matthias Rudolph, Frank Rominger, Petra Krämer, A. Stephen. K. Hashmi
Angew. Chem. 2022, 134, e202114277.
# https://doi.org/10.1002/ange.202114277 #
217. A Series of Soluble Thieno-Fused Coronene Nanoribbons of Precise Lengths
X. Yang, S. M. Elbert, F. Rominger, M. Mastalerz*
Am. Chem. Soc. 2022, 144, 9883-9892.
# doi/abs/10.1021/jacs.2c02645 #
216. A Hexagonal Shape-Persistent Nanobelt of Elongated Rhombic Symmetry with Orthogonal π-Planes by a One-Pot Reaction
J. C. Lauer B. Kohl, F. Braun, F. Rominger, M. Mastalerz*
Eur. J. Org. Chem. 2022, e202101317.
# doi/10.1002/ejoc.202101317 #
215. The Radical Anion, Dianion and Electron Transport Properties of Tetraiodotetraazapentacene
T. Wiesner, Z. Wu, J. Han, L. Ji, A. Friedrich, I. Krummenacher, M. Moos, C. Lambert, H. Braunschweig, B. Rudin, H. Reiss, O. Tverskoy, F. Rominger, A. Dreuw, T. Marder, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2022, 28, e202201919.
# doi.org/10.1002/chem.202201919 #
214. Experimental and Computational Studies of Phenylene-Bridged Azaacenes as Affinity Materials for Sensing Using Quartz Crystal Microbalances
E. Prantl, S. Hahn, U. H. F. Bunz, S. Waldvogel
Organic Materials 2022, 4, 36-42.
# thieme-connect.de/products/ejournals/abstract/10.1055/a-1873-5186 #
213. Highly Selective Adsorption of Perfluorinated Greenhouse Gases by Porous Organic Cages
K. Tian, S. M. Elbert, X.-Y. Hu, T. Kirschbaum, W.-S. Zhang, F. Rominger, R. R. Schröder, M. Mastalerz
Adv. Mater. 2022, 2202290.
# doi/full/10.1002/adma.202202290 #
212. Switching Behavior of Dip-Coated Organic Ferroelectric Trialkylbenzene-1,3,5-tricarboxamide (BTA)
Andrey A. Butkevich, Martijn Kemerink
Advanced Materials Technologies 2022
# doi/10.1002/admt.202200500 #
211. Fully Bridged Triphenylamines Comprising Five- and Seven-Membered Rings
Ina Michalsky, Viktoria Gensch, Christian Walla, Marvin Hoffmann, Frank Rominger, Thomas Oeser, Petra Tegeder, Andreas Dreuw, Milan Kivala
Chem. Eur. J. 2022, 28, e202200326.
# doi/10.1002/chem.202200326 # Open Access
210. Peri-Functionalized Tetraazaperylenes: Strong Emitters for Molecular Polaritonics
T. Wesp, P. Valsalan, A. Kochan, M. Hertzog, H. Wadepohl, J. Zaumseil, L. H. Gade
Chem. Eur. J. 2022, 28, e2022026.
# doi/full/10.1002/chem.202202661 #
209. Peri-Decoration of a Tetraazaperylene with Urea Units: Chiral Octaazaperopyrenedioxides (OAPPDOs) and their Optical and Chiroptical Properties
T. Wesp, T. Bruckhoff, H. Wadepohl, L. H. Gade
Chem. Eur. J. 2022, 28, e202201706.
# doi/full/10.1002/chem.202201706 #
208. Induced Fit and Mobility of Cycloalkanes within Nanometer-sized Confinements at 5K
A. Ahsan, L. Buimaga-Iarinca, T. Nijs, S. Nowakowska, S. K. Rejaul, S. F. Mousavi, M. Heydari, M. Stöhr, S. S. Zaman, C. Morari, L. H. Gade, T. A. Jung
J. Phys. Chem. Lett. 2022, 13, 7504.
# doi/abs/10.1021/acs.jpclett.2c01592 #
207. Towards Nitrogen Rich N-Heteropolycycles: Synthesis of Octaazaperopyrenes (OAPP)
T. Wesp, T. Bruckhoff, J. Petry, H. Wadepohl, L. H. Gade
Chem. Eur. J. 2022, 28, e202200129.
# doi/full/10.1002/chem.202200129 #
206. N-Acenoacenes: Synthesis and Solid-State Properties
T. Wiesner, M. Pardon, S. Maier, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2022, 28, e202201916.
# doi.org/10.1002/chem.202201916 #
205. A Stable Hexaazaoctacene Cruciform σ-Dimer
S. Maier, F. Jester, M. Hoffmann, F. Rominger, J. Freudenberg, A. Dreuw, U. H. F. Bunz
Adv. Sci. 2022, 9, 2202710.
# doi.org/10.1002/advs.202202710 #
204. Gold-Catalyzed Bidirectional Access to Planar Heptacyclic Benzobispyrido[1,2-a]indoles and Benzobispyrrolo[1,2-a]quinolines for Materials Science
R. Heckershoff, L. Eberle, G. May, P. Krämer, F. Rominger, M. Rudolph, A. S. K. Hashmi
Adv. Synth. Catal. 2022, accepted.
# DOI: doi.org/10.1002/adsc.202200708 #
203. Substituted Cyclopentannulated Tetraazapentacenes
S. Maier, R. Heckershoff, N. Hippchen, K. Brödner, F. Rominger, J. Freudenberg, A. S. K. Hashmi, U. H. Bunz
Chem. Eur. J. 2022, 28, e202201842.
# DOI: doi.org/10.1002/chem.202201842 #
202. Entropy-Induced Selectivity Switch in Gold Catalysis: Fast Access to Indolo[1,2-a]quinolines
R. Heckershoff, G. May, J. Däumer, L. Eberle, P. Krämer, F. Rominger, M. Rudolph, F. F. Mulks, A. S. K. Hashmi
Chem. Eur. J. 2022, e202201816.
# DOI: https://doi.org/10.1002/chem.202201816 #
201. Nanoscale flexible organic thin-film transistors
U. Zschieschang, U. Waizmann, J. Weis, J. W. Borchert, H. Klauk
Sci. Adv. 2022, 8, 13, eabm9845/1-10.
# doi/10.1126/sciadv.abm9845 #
200. Efficient Synthesis of Dipyrrolobenzenes and Dipyrrolopyrazines via Bidirectional Gold Catalysis: a Combined Synthetic and Photophysical Study
R. Heckershoff, T. Schnitzer, T. Diederich, L. Eberle, P. Krämer, F. Rominger, M. Rudolph, A. S. K. Hashmi
J. Am. Chem. Soc. 2022, 144, 8306-8316.
# doi/10.1021/jacs.2c02394 #
199. Employing pseudo potentials to tackle excited state electron spill out in frozen density embedding calculations
R. S. Treß, C. Hättig, S. Höfener
J. Chem. Theory Comput. 2022, 18, 1737.
# doi/10.1021/acs.jctc.1c00732 #
198. Persistent Ambipolar Heptacenes and Their Redox Species
N. Zeitter, N. Hippchen, S. Maier, F. Rominger, A. Dreuw, J. Freudenberg, U. H. F. Bunz
Angew. Chem. Int. Ed. 2022, 61, e202200918.
# doi/10.1002/anie.202200918 #
197. Influence of N-Introduction in Pentacene on the Electronic Structure and Excited Electronic States
Marvin T. Hoffmann, Mohsen Ajdari, Felix Landwehr, Olena Tverskoy, Uwe H. F. Bunz, Andreas Dreuw, Petra Tegeder
Phys. Chem. Chem. Phys. 2022, 24, 3924-3932.
# DOI: https://doi.org/10.1039/D1CP052731 #
196. Cyclopentannulated Dihydrotetraazapentacenes
R. Heckershoff, S. Maier, T. Wurm, P. Biegger, K. Brödner, P. Krämer, M. Hoffmann, L. Eberle, J. Stein, F. Rominger, M. Rudolph, J. Freudenberg, A. Dreuw, S. Hashmi, U. H. F. Bunz
Chem. Eur. J. 2022, 28, e202104203.
# doi.org/10.1002/chem.202104203 #
195. Intrinsic and Extrinsic Incorporation of Indium and Single-Walled Carbon Nanotubes for Improved ZnO-Based DSSCs
Peter R. Schol, Wen-Shan Zhang, Tobias Scharl, Andreas Kunzmann, Wolfgang Peukert, Rasmus R. Schröder, Dirk M. Guldi
Advanced Energy Materials 2022, 12, 2103662.
194. Subthreshold Swing of 59 mV decade-1 in Nanoscale Flexible Ultralow-Voltage Organic Transistors
Michael Geiger, Robin Lingstädt, Tobias Wollandt, Julia Deuschle, Ute Zschieschang, Florian Letzkus, Joachim N. Burghartz, Peter A. van Aken, R. Thomas Weitz, Hagen Klauk
Adv. Electron. Mater. 2022, 8, 5, 2101215/1-12.

193. Structure Set in Stone: Designing Rigid Linkers to Control the Efficiency of Intramolecular Singlet Fission
L. Ahrens, N. Wollscheid, J. Han, O. Kefer, F. Rominger, A. Roozbeh, J. Freudenberg, A. Dreuw, U. H. F. Bunz, T. Buckup
J. Phys. Chem. B 2021, 125, 13235-13245.
# doi.org/10.1021/acs.jpcb.1c07122 #
192. Polycationic Redox-Active Cyclophanes with Integrated Electron-Rich Diboron Units
E. Filbeck, A. Widera, E. Kaifer, H.-J. Himmel
Chem. Eur. J. 2021, 27, 15737-15750.
191. High-Resolution Electronic Excitation and Emission Spectra of Pentacene and 6,13-Diazapentacene Monomers and Weakly Bound Dimers by Matrix-Isolation Spectroscopy
J. Thusek, M. Hoffmann, O. Hübner, S. Germer, H. Hoffmann, J. Freudenberg, U. H. F. Bunz, A. Dreuw, H.-J. Himmel
Chem. Eur. J. 2021, 27, 2072-2081.
# doi.org/10.1002/chem.202003999 #
190. Liquid Phase Exfoliation of Rubrene Single Crystals into Nanorods and Nanobelts
V. J. Rao, H. Qi, F. J. Berger, S. Grieger, U. Kaiser, C. Backes, J. Zaumseil
ACS Nano 2021, 15, 20466-20477.
# https://pubs.acs.org/doi/10.1021/acsnano.1c08965 #
189. "Golden" Cascade Cyclization to Benzo[c]-Phenanthridines
Christoph M. Hendrich, Sebastian Senn, Lea Haas, Marvin T. Hoffmann, Ute Zschieschang, Luca C. Greiner, Frank Rominger, Matthias Rudolph, Hagen Klauk, Andreas Dreuw, A. Stephen K. Hashmi
Chem. Eur. J. 2021, 27, 14778-14784.
188. Cyclodimers and Cyclotrimers of 2,3-Bisalkynylated Anthracenes, Phenanzines and Diazatetracenes
S. Maier, N. Hippchen, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2021, 27,16320-16324.
# doi.org/10.1002/chem.202103193 #
187. Cata-Annulated Azaacene Bisimides
M. Elter, L. Ahrens, S. Luo, F. Rominger, J. Freudenberg, D. Cao, U. H. F. Bunz
Chem. Eur. J. 2021, 27, 12284-12288.
# doi.org/10.1002/chem.202101573 #
186. Electronic Properties of Tetraazaperopyrene Derivatives on Au(111): Energy Level Alignment and Interfacial Band Formation
Arnulf Stein, Daniela Rolf, Christian Lotze, Sascha Feldmann, David Gerbert, Benjamin Günther, Andreas Jeindl, Johannes J. Cartus, Oliver T. Hofmann, Lutz H. Gade, Katharina J. Franke and Petra Tegeder
J. Phys. Chem. C 2021, 125, 19969--19979.
# DOI: https://doi.org/10.1021/acs.jpcc.1c04217 #
185. Visualizing the Active Paths in Morphologically Defective Organic Thin-Film Transistors
Wen-Shan Zhang, Maik Matthiesen, Benjamin Günther, Jakob Wensorra, Daniel Fischer, Lutz H. Gade, Jana Zaumseil, Rasmus R. Schröder
Advanced Electronic Materials 2021
# DOI: https://doi.org/10.1002/aelm.202100400 #
184. A Chiral Molecular Cage Comprising Diethynylallenes and N-Heterotriangulenes for Enantioselective Recognition
S. Miguez-Lago, B. D. Gliemann, M. Kivala, M. M. Cid
Chem. Eur. J. 2021
# DOI: https://doi.org/10.1002/chem.202101801 #
183. Optimizing the plasma oxidation of aluminum gate electrodes for ultrathin gate oxides in organic transistors
M. Geiger, M. Hagel, T. Reindl, J. Weis, R. T. Weitz, H. Solodenko, G. Schmitz, U. Zschieschang, H. Klauk, R. Acharya
Sci. Rep. 2021, 11, 6382.
182. A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding
N. Schieschke, T. Bodenstein, S. Höfener
J. Chem. Phys. 2021, 154, 084120.
181. Combining wavefunction frozen-density embedding with one-dimensional periodicity
K. Fink, S. Höfener
J. Chem. Phys. 2021, 154, 104114.
180. Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies
Monja Sokolov, Beatrix M. Bold, Julian J. Kranz, Sebastian Höfener, Thomas A. Niehaus and Marcus Elstner
J. Chem. Theory Comput. 2021, 17, 4, 2266-2282.
179. Geometry dependence of excitonic couplings and the consequences for configuration-space sampling
Nils Schieschke, Beatrix M. Bold, Philipp M. Dohmen, Daniel Wehl, Marvin Hoffmann, Andreas Dreuw, Marcus Elstner, Sebastian Höfener
J. Comput. Chem. 2021, 42, 1402.
178. Triptycene End-Capping as Strategy in Materials Chemistry to Control Crystal Packing and Increase Solubility
Lucas Ueberricke, Michael Mastalerz
Chem. Rec. 2021, 21, 558-573.
177. Isostructural Charge-Transfer Co-crystals Based on Triptycene End-Capped Quinoxalinophenanthrophenazine
Lucas Ueberricke, Farhad Ghalami, Wen-Shan Zhang, Vaishnavi Rao, Frank Rominger, Rasmus R. Schröder, Marcus Elstner, Michael Mastalerz
Cryst. Growth Des. 2021, 21, 1329-1341.
176. Benzo-Fused Perylene Oligomers with up to 13 Linearly Annulated Rings
Xuan Yang, Frank Rominger, Michael Mastalerz
Angew. Chem. Int. Ed. 2021, 60, 7941-7946.
175. Proving Triptycene Homoconjugation with the Same Cromophore but Different Connectivity to the Core
Sven M. Elbert, Tobias Kirschbaum, Frank Rominger, Michael Mastalerz
Organic Materials 2021, 03, 97-102.
174. Synthesis and Optoelectronic Properties of a Quinoxalino-Phenanthrophenazine (QPP) Extended Tribenzotriquinacene (TBTQ)
Lucas Ueberricke, Bahiru P. Benke, Tobias Kirschbaum, Sebastian Hahn, Frank Rominger, Uwe H. F. Bunz, Michael Mastalerz
Chem. Eur. J. 2021, 2043-2049.
# doi.org/10.1002/chem.202003666 #
173. Triptycene End-Capped Indigo Derivatives - Turning Insoluble Pigments to Soluble Dyes
Bahiru P. Benke, Leif Hertwig, Xuan Yang, Frank Rominger and Michael Mastalerz
Eur. J. Org. Chem. 2021, 72-76.
172. Improving Electron Injection and Transport in Polymer Field-Effect Transistors with Guanidino-Functionalized Aromatic n-Dopants
S. Schneider, J. M. Gotthardt, L. Steuer, S. Leingang, H.-J. Himmel, J. Zaumseil
J. Mater. Chem. C 2021, 9, 7485-7493.
171. TIPS-Ethynylated Naphthodiquinoline and Naphthodiacridine: Novel Diazabisacenes
L. Ahrens, S. Maier, E. Misselwitz, T. Oeser, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2021, 27, 10569-10573.
# doi.org/10.1002/chem.202101246 #
170. Diindenopyrazines: Electron-Deficient Arenes
V. Brosius, S. Weigold, N. Hippchen, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2021, 27, 10001-10005.
# doi.org/10.1002/chem.202100372 #
169. Dimeric Phenazinothiadiazole Acceptors in Bulk Heterojunction Solar Cells
L. Ahrens, Y. J. Hofstetter, B. Celik, J. F. Butscher, F. Rominger, J. Freudenberg, Y. Vaynzof, U. H. F. Bunz
Organic Materials 2021, 3, 168-173.
# thieme-connect.de/products/ejournals/abstract/10.1055/s-0041-1726459 #
168. Influence of Core Halogenation on the Electronic Structure of Naphthothiadiazole Derivatives
M. Ajdari, F. Landwehr, M. Hoffmann, U. H. F. Bunz, A. Dreuw, P. Tegeder
J. Phys. Chem. C 2021, 125, 6359-6366.
# doi.org/10.1021/acs.jpcc.0c11422 #
167. Photophysics of Charge Transfer Complexes Formed by Tetracene and Strong Acceptors
Christoph P. Theurer, Ana M. Valencia, Julian Hausch, Clemens Zeiser, Vipilan Sivanesan, Caterina Cocchi, Petra Tegeder and Katharina Broch
J. Phys. Chem. C 2021, 125, 6313-6323.
# doi.org/10.1021/acs.jpcc.0c10815 #
166. Singlet exciton fission in a modified acene with improved stability and high photoluminescence yield
P. Budden, L. Weiss, M. Müller, N. Panjwani, S. Dowland, J. Allardice, M. Ganschow, J. Freudenberg, J. Behrends, U. H. F. Bunz, R. Friend
Nat. Commun. 2021, 12, 1527
# nature.com/articles/s41467-021-21719-x #
165. Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal-organic framework
Ritesh Haldar, Mariana Kozlowska, Michael Ganschow, Samrat Ghosh, Marius Jakoby, Hongye Chen, Farhad Ghalami, Weiwei Xie, Shahriar Heidrich, Yusuke Tsutsui, Jan Freudenberg, Shu Seki, Ian A. Howard, Bryce S. Richards, Uwe H. F. Bunz, Marcus Elstner, Wolfgang Wenzel and Christof Wöll
Chem. Sci. 2021, 12, 4477-4483. .
164. Molecular N-Doping of Large- and Small-Diameter Carbon Nanotube Field-Effect Transistors with Tetrakis(Tetramethylguanidino)Benzene
J. M. Gotthardt, S. Schneider, M. Brohmann, S. Leingang, E. Sauter, M. Zharnikov, H.-J. Himmel, J. Zaumseil
ACS Applied Electronic Materials 2021
# DOI: 10.1021/acsaelm.0c00957 #
# https://pubs.acs.org/doi/abs/10.1021/acsaelm.0c00957 #
163. Emissive Spin-0 Triplet-Pairs Are a Direct Product of Triplet-Triplet Annihilation in Pentacene Single Crystals and Anthradithiophene Films
D. G. Bossanyi, M. Matthiesen, S. Wang, J. A. Smith, R. C. Kilbride, J. D. Shipp, D. Chekulaev, E. Holland, J. E. Anthony, J. Zaumseil, A. J. Musser, J. Clark
Nat. Chem. 2021, 13, 163-171.
# https://www.nature.com/articles/s41557-020-00593-y #
162. Beyond p-Hexaphenylenes: Synthesis of Unsubstituted p-Nonaphenylene by a Precursor Protocol
Ali Abdulkarim, Marvin Nathusius, Rainer Bäuerle, Karl-Philipp Strunk, Sebastian Beck, Hans Joachim Räder, Annemarie Pucci, Christian Melzer, Daniel Jänsch, Jan Freudenberg, Uwe H. F. Bunz, Klaus Müllen
Chem. Eur. J. 2021, 27 (1), 281-288.
161. Stability of organic thin-film transistors based on ultrathin films of dinaphtho(2,3-b:2´,3´-f)thieno(3,2-b)thiophene (DNTT)
R. Acharya, D. Günder, T. Breuer, G. Schmitz, H. Klauk, G. Witte
J. Mater. Chem. C 2021, 9, 270.
160. Band Formation at Interfaces Between N-Heteropolycycles and Gold Electrodes
Arnulf Stein, Daniela Rolf, Christian Lotze, Benjamin Günther, Lutz H. Gade, Katharina J. Franke and Petra Tegeder
J. Phys. Chem. Lett. 2021, 12, 947-951.
159. Gold Catalysis Meets Materials Science - A New Approach to π-Extended Indolocarbazoles
Christoph M. Hendrich, Lukas M. Bongartz, Marvin T. Hoffmann, Ute Zschieschang, James W. Borchert, Désirée Sauter, Petra Krämer, Frank Rominger, Florian F. Mulks, Matthias Rudolph, Andreas Dreuw, Hagen Klauk, A. Stephen K. Hashmi
Adv. Synth. Catal. 2021, 363, 549-557.
158. Gold-Catalyzed Synthesis of π-Extended Carbazole-Based Systems and their Application as Organic Semiconductors
Christoph M. Hendrich, Valentin D. Hannibal, Lukas Eberle, Leif E. Hertwig, Ute Zschieschang, Frank Rominger, Matthias Rudolph, Hagen Klauk, A. Stephen K. Hashmi
Adv. Synth. Catal. 2021, 363.
# DOI: 10.1002/adsc.202001461 #
157. Diazapentacenes from Quinacridones
T. Wiesner, L. Ahrens, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2021, 4553-4556
# doi.org/10.1002/chem.202004761 #
156. (Aza)Pentacenes Clipped into a Ring: Stabilization of Large (Aza)Acenes
L. Ahrens, O. Tverskoy, S. Weigold, M. Ganschow, F. Rominger, J. Freudenberg, U. H. F. Bunz
Angew. Chem. Int. Ed. 2021, 60, 9270-9273
# doi.org/10.1002/anie.202015348 #
155. Stable N,N´-Diarylated Dihydrodiazaacene Radical Cations
G. Xie, M. Bojanowski, V. Brosius, T. Wiesner, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2021, 27, 1976-1980.
# doi.org/10.1002/chem.202004548 #

154. The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes
M. Krug, M. Wagner, T. A. Schaub, W.-S. Zhang, C. M. Schüßelbauer, J. D. R. Ascherl, P. M. Münich, R. R. Schröder, F. Gröhn, P. O. Dral, M. Barbatti, D. M. Guldi, M. Kivala
Angew. Chem. Int. Ed. 2020, 59, 16233-16240.
# DOI: 10.1002/anie.202003504 #
153. Pyrene-Based Diarynes as Precursors for Twisted Fused Polycyclic Aromatic Hydrocarbons - A Comparison of Two Routes
Sven M. Elbert, Kevin Baumgärtner, Joshua A. Esteves, Laura Weber, Frank Rominger, Michael Mastalerz
Organic Materials 2020, 2, 358-361.
152. Phenanthroline Additives for Enhanced Semiconducting Carbon Nanotube Dispersion Stability and Transistor Performance
S. Schneider, J. Lefebvre, N. J. Diercks, F. J. Berger, F. Lapointe, J. Schleicher, P. R. L. Malenfant, J. Zaumseil
ACS Applied Nano Materials 2020, 3, 12314-12324.
# https://pubs.acs.org/doi/abs/10.1021/acsanm.0c02813 #
151. Compensation of Oxygen Doping in p-Type Organic Field-Effect Transistors Utilizing Immobilized n-Dopants
Marc-Michael Barf, Frank S. Benneckendorf, Patrick Reiser, Rainer Bäuerle, Wolfgang Köntges, Lars Müller, Martin Pfannmöller, Sebastian Beck, Eric Mankel, Jan Freudenberg, Daniel Jänsch, Jean-Nicolas Tisserant, Robert Lovrincic, Rasmus R. Schröder, Uwe H. F. Bunz, Annemarie Pucci, Wolfram Jaegermann, Wolfgang Kowalsky, Klaus Müllen
Advanced Materials Technologies 2020
# DOI: 10.1002/admt.202000556 #
150. Homogeneous and Heterogeneous Gold Catalysis for Materials Science
Christoph M. Hendrich, Kohei Sekine, Takumi Koshikawa, Ken Tanaka, A. Stephen K. Hashmi
Chem. Rev. 2020
# https://dx.doi.org/10.1021/acs.chemrev.0c00824 #
149. Diffusion-Controlled Singlet Fission in a Chlorinated Phenazinothiadiazole by Broadband Femtosecond Transient Absorption
N. Wollscheid, J. Lustres, V. Brosius, M. Motzkus, U. H. F. Bunz, T. Buckup
J. Phys. Chem. B 2020, 124, 10186-10194.
148. Charge and Thermoelectric Transport in Polymer-Sorted Semiconducting Single-Walled Carbon Nanotube Networks
M. Statz, S. Schneider, F. J. Berger, L. Lai, W. A. Wood, M. Abdi-Jalebi, S. Leingang, H.-J. Himmel, J. Zaumseil and H. Sirringhaus
ACS Nano 2020, im Druck.
147. Homoconjugation and Intramolecular Charge-Transfer in Extended Aromatic Triptycenes with Different π-Planes
Kevin Baumgärtner, Marvin Hoffmann, Frank Rominger, Sven M. Elbert, Andreas Dreuw, Michael Mastalerz
J. Org. Chem. 2020, 85, 15256-15272.
146. Evaluation of Single-reference DFT-based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission
J. Han, D. R. Rehn, T. Buckup and A. Dreuw
J. Phys. Chem. A 2020, accepted.
145. Ultrafast Singlet-Fission in Rigid Azaarene Dimers with Negligible Orbital Overlap
N. Alagna, J. Perez Lustres, A. Roozbeh, J. Han, S. Hahn, F. Berger, J. Zaumseil, A. Dreuw, U. H. F. Bunz, T. Buckup
J. Phys. Chem. B 2020, 124, 9163-9174.
144. Functionalized Tetrapodal Diazatriptycenes for Electrostatic Dipole Engineering in n-Type Organic Thin Film Transistors
V. Rohnacher, S. Benneckendorf, M. Münch, E. Sauter, A. Asyuda, M.-M. Barf, J.-N. Tisserant, S. Hillebrandt, F. Rominger, D. Jänsch, J. Freudenberg, W. Kowalsky, W. Jaegermann, U. H. F. Bunz, A. Pucci, M. Zharnikov, K. Müllen
Adv. Mater. Technol. 2020, accepted.
143. Tetrabenzononacene: "Butterfly Wings" Stabilize the Core
M. Müller, S. Maier, O. Tverskoy, F. Rominger, J. Freudenberg, U. H. F. Bunz
Angew. Chem. Int. Ed. 2020, 59, 1966-1969.
142. Enhancing the Open-Circuit Voltage of Perovskite Solar Cells by Embedding Molecular Dipoles within their Hole-Blocking Layer
J. F. Butscher, S. Intorp, J. Kress, Q. An, Y. J. Hofstetter, N. Hippchen, F. Paulus, U. H. F. Bunz, N. Tessler, Y. Vaynzof
ACS Appl. Mater. Interfaces 2020, 12, 3572-3579.
140. Azaacene Dimers - Novel Acceptor Materials with a ´Twist´
L. Ahrens, J. Butscher, V. Brosius, F. Rominger, J. Freudenberg, Y. Vaynzof, U. H. F. Bunz
Chem. Eur. J. 2020, 26, 412-418.
139. Ultrafast Singlet-Fission and Intersystem Crossing in Halogenated Tetraazaperopyrenes
N. Wollscheid, B. Günther, V. J. Rao, F. J. Berger, J. L. Pérez Lustres, M. Motzkus, J. Zaumseil, L. H. Gade, S. Höfener, T. Buckup
J. Phys. Chem. A 2020, 124 (39), 7857-7868.
138. Present and Future of Surface-Enhanced Raman Scattering
Judith Langer, Christian Huck, Annemarie Pucci, Luis M. Liz-Marzan et al.
ACS Nano 2020, 14 (1), 28-117.
137. High-Resolution Electronic Excitation and Emission Spectra of Pentacene and 6,13-Diazapentacene Monomers and Weakly Bound Dimers by Matrix-Isolation Spectroscopy
Jean Thusek, Marvin Hoffmann, Olaf Hübner, Stefan Germer, Hendrik Hoffmann, Jan Freudenberg, Uwe H. F. Bunz, Andreas Dreuw and Hans-Jörg Himmel
Chem. Eur. J. 2020, im Druck.
# DOI: chem.202003999 #
136. A Triptycene-based Enantiopure Bis(Diazadibenzoanthracene) by a Chirality Assisted Synthesis Approach
Xubin Wang, Bernd Kohl, Frank Rominger, Sven M. Elbert, Michael Mastalerz
Chem. Eur. J. 2020, accepted.
135. Hetero Diels-Alder Reactions with a Dicationic Urea Azine Derivated Azo Dienophile and Their Use for the Synthesis of an Electron-Rich Pentacene
M. Werr, E. Kaifer, H.-J. Himmel
Chem. Eur. J. 2020, 26, 12328-12332.
134. A Robust Porous Quinoline Cage by Transformation of a [4+6]-Salicylimine Cage via Povarov-Cyclization
Pierre-Emmanuel Alexandre, Wen-Shan Zhang, Frank Rominger, Sven M. Elbert, Rasmus R. Schröder, Michael Mastalerz
Angew. Chem. Int. Ed. 2020, accepted.
133. An Isosteric Triaza Analogue of a Polycyclic Aromatic Hydrocarbon Monkey Saddle
Tobias Kirschbaum, Frank Rominger, Michael Mastalerz
Chem. Eur. J. 2020, accepted.
132. 5,7,12,14-Tetraphenyl-Substituted 6,13-Diazapentacenes as Versatile Organic Semiconductors: Characterization in Field Effect Transistors
M. Hauschild, M. Borkowski, P. Dral, T. Marszalek, F. Hampel, G. Xie, J. Freudenberg, U. H. F. Bunz, M. Kivala
Organic Materials 2020, 2, 204-213.
131. Interface properties and dopability of an organic semiconductor: TAPP-Br variable as molecule but inert in the condensed phase
M. Tzschoppe, C. Huck, A. Butkevich, B. Günther, C. Ulrich, J. N. Rose, L. H. Gade, A. Pucci
Journal of Materials Chemistry C 2020, 8, 9898-9908.
# DOI: 10.1039/D0TC01555E #
130. The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes
Milan Kivala, Marcel Krug, Maximilian Wagner, Tobias A. Schaub, Wen-Shan Zhang, Christoph M. Schüßlbauer, Johannes D. R. Ascherl, Peter W. Münich, Rasmus R. Schröder, Franziska Gröhn, Pavlo O. Dral, Mario Barbatti, Dirk M. Guldi
Angew. Chem. Int. Ed. 2020, accepted.
# https://doi.org/10.1002/anie.202003504 #
129. Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians
Mila Krämer, Philipp M. Dohmen, Weiwei Xie, Daniel Holub, Anders S. Christensen and Marcus Elstner
J. Chem. Theory Comput. June 3, 2020
# https://doi.org/10.1021/acs.jctc.0c00246 #
128. Flexible pulse shaping for sum frequency microspectroscopies
N. Müller, T. Buckup, M. Motzkus
JOSA B 2020, 37, 117-126.
127. Di- and Tetracyano Substituted Pyrene-Fused Pyrazaacenes - Aggregation in the Solid State
Lucas Ueberricke, Ioana Ciubotaru, Farhad Ghalami, Felix Mildner, Frank Rominger, Marcus Elstner, Michael Mastalerz
Chem. Eur. J. 2020, accepted.
126. Electronic Properties of 6,13-Diazapentacene Adsorbed on Au(111): A Quantitative Determination of Transport, Singlet and Triplet States and Electronic Spectra
Mohsen Ajdari, Tanja Schmitt, Marvin Hoffmann, Friedrich Maaß, Hilmar Reiss, Uwe H. F. Bunz, Andreas Dreuw and Petra Tegeder
J. Phys. Chem. C 2020, 124, 13196-13205.
# DOI: 10.1021/acs.jpcc.0c02672 #
125. Twisting and Bending Photo-Excited Phenylethynylbenzenes - A Theoretical Analysis
M. Hodecker, A. M. Driscoll, U. H. F. Bunz and A. Dreuw
Phys. Chem. Chem. Phys. 2020, 22, 9974.
124. Synthesis of Fulvene Vinyl Ethers by Gold Catalysis
A. Ahrens, J. Schwarz, D. M. Lustosa, R. Porkaveh, M. Hoffmann, F. Rominger, M. Rudolph, A. Dreuw and A. S. K. Hashmi
Chem. Eur. J. 2020, 26, 5280.
123. Host-Guest Chemistry of Truncated Tetrahedral Imine Cages with Ammonium Ions
Jochen C. Lauer, Ziwei Pang, Paul Janßen, Frank Rominger, Tobias Kirschbaum, Marcus Elstner, Michael Mastalerz
ChemistryOpen 2020, 9, 183-190.
122. 2,7,11,16-Tetra-tert-Butyl Tetraindenopyrene Revisited by an "Inverse" Synthetic Approach
Sven M. Elbert, Anika Haidisch, Tobias Kirschbaum, Frank Rominger, Ute Zschieschang, Hagen Klauk, Michael Mastalerz
Chem. Eur. J. 2020, 26, 10585.
121. Triptycene End-Capped Benzothienobenzo-thiophene and Naphtothienobenzothiophene
Lucas Ueberricke, Julia Schwarz, Farhad Ghalami, Maik Matthiesen, Frank Rominger, Sven M. Elbert, Jana Zaumseil, Marcus Elstner, Michael Mastalerz
Chem. Eur. J. 2020, accepted.
120. 5,7,12,14-Tetrafunctionalized 6,13-Diazapentacenes
G. Xie, M. Hauschild, H. Hoffmann, L. Ahrens, F. Rominger, M. Borkowski, T. Marszalek, J. Freudenberg, M. Kivala, U. H. F. Bunz
Chem. Eur. J. 2020, 26 (4), 799-803.
119. Peralkynylated Tetraazaacene-Derivatives
H. Reiss, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2020, 26 (5), 1013-1016.
118. Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding
J. Liu, C. Hättig, S. Höfener
J. Chem. Phys. 2020, 152, 174109.
# DOI: https://doi.org/10.1063/5.0002851 #
117. Quinoidal Azaacenes: 99% Diradical Character
S. N. Intorp, M. Hodecker, M. Müller, O. Tverskoy, M. Rosenkranz, E. Dmitrieva, A. A. Popov, F. Rominger, J. Freudenberg, A. Dreuw and U. H. F. Bunz
Angew. Chem. Int. Ed. 2020, 59, 12396-12401.
116. Dipolar hole-blocking layers for inverted perovskite solar cells: Effects of aggregation and electron transport levels
J. Butscher, Q. Sun, Y. Wu, F. Stuck, M. Hoffmann, A. Dreuw, F. Paulus, A. S. K. Hashmi, N. Tessler and Y. Vaynzof
J. Phys. Mater. 2020, 3, 025002.
115. Stable Radical Cations of N,N´-Diarylated Dihydrodiazapentacenes
G. Xie, V. Brosius, J. Han, F. Rominger, A. Dreuw, J. Freudenberg and U. H. F. Bunz
Chem. Eur. J. 2020, 26, 160.
114. Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking
A. L. Dempwolff, A. C. Paul, A. M. Belogolova, A. B. Trofimov and A. Dreuw
J. Chem. Phys. 2020, 152, 024125.
113. Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation
A. L. Dempwolff, A. C. Paul, A. M. Belogolova, A. B. Trofimov and A. Dreuw
J. Chem. Phys. 2020, 152, 024113.
112. Lightening up a Dark State of a Pentacene Derivative via N-Introduction
Mohsen Ajdari, Arnulf Stein, Marvin Hoffmann, Matthias Müller, Uwe H. F. Bunz, Andreas Dreuw and Petra Tegeder
J. Phys. Chem. C 2020, 124, 7196-7204.
# doi.org/10.1021/acs.jpcc.9b11405 #
111. Self-Organized Nanorod Arrays for Large-Area Surface Enhanced Infrared Absorption
Maria Caterina Giordano, Michael Tzschoppe, Matteo Barelli, Jochen Vogt, Christian Huck, Filippo Canepa, Annemarie Pucci, Francesco Buatier de Mongeot
ACS Appl. Mater. Interfaces 2020, 12 (9), 11155-11162.
110. Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors
Weiwei Xie, Daniel Holub, Tomas Kubar, Marcus Elstner
J. Chem. Theory Comput. 2020, 16 (4), 2071.
# https://doi.org/10.1021/acs.jctc.9b01271 #
109. Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes
Beatrix M. Bold, Monja Sokolov, Sayan Maity, Marius Wanko, Philipp M. Dohmen, Julian J. Kranz, Ulrich Kleinekathöfer, Sebastian Höfener and Marcus Elstner
# DOI: 10.1039/c9cp05753f #
108. AFM-IR and IR-SNOM for the Characterization of Small Molecule Organic Semiconductors
V. J. Rao, M. Matthiesen, K. P. Goetz, C. Huck, C. Yim, R. Siris, J. Han, S. Hahn, U. H. F. Bunz, A. Dreuw, G. S. Duesberg, A. Pucci, J. Zaumseil
J. Phys. Chem. C 2020, 124 (9), 5331-5344.
# DOI: 10.1021/acs.jpcc.9b11056 #
# https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b11056 #
107. Flexible low-voltage high-frequency organic thin-film transistors
J. W. Borchert, U. Zschieschang, F. Letzkus, M. Giorgio, R. T. Weitz, M. Caironi, J. N. Burghartz, S. Ludwigs, H, Klauk
Science Advances 2020, 6, eaaz5156.
106. Effect of the Degree of the Gate-Dielectric Surface Roughness on the Performance of Bottom-Gate Organic Thin-Film Transistors
M. Geiger, R. Acharya, E. Reutter, T. Ferschke, U. Zschieschang, J. Weis, J. Pflaum, H. Klauk, R. T. Weitz
Advanced Materials Interfaces 2020, 7, 1902145.
105. Roadmap to Gigahertz Organic Transistors
U. Zschieschang, J. W. Borchert, M. Giorgio, M. Caironi, F. Letzkus, J. N. Burghartz, U. Waizmann, J. Weis, S. Ludwigs, H. Klauk
Advanced Functional Materials 2020, 30, 1903812.
104. Perhalogenated Tetraazaperopyrenes and their corresponding Mono- and Dianions
B. A. R. Günther, S. Höfener, R. Eichelmann, U. Zschieschang, H. Wadepohl, H. Klauk, L. H. Gade
Org. Lett. 2020, 22, 2298.
103. Luminogens for Aggregation-Induced Emission via Titanium-Mediated Double Nucleophilic Addition to 2,5-Dialkynylpyridines: Formation and Transformation of the Emitting Aggregates
F. Foschi, K. Synnatschke, S. Grieger, W.-S. Zhang, H. Wadepohl, R. R. Schröder, C. Backes, L. H. Gade
Chem. Eur. J. 2020, 26, 4269-4280.
(Cover article: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202000376)
102. Deposition-Dependent Morphology and Infrared Vibrational Spectra of Brominated Tetraazaperopyrene Layers
M. Tzschoppe, C. Huck, B. Günther, M. Matthiesen, C. Ulrich, J. N. Rose, A. Butkevich, V. Rohnacher, L. H. Gade, J. Zaumseil, A. Pucci
J. Phys. Chem. C 2020, 124, 769-779.
101. A Chiral Polycyclic Aromatic Hydrocarbon Monkey Saddle
Tobias Kirschbaum, Frank Rominger, Michael Mastalerz
Angew. Chem. Int. Ed. 2020, 59, 270-274.

100. Unusual Stabilization of Larger Acenes and Heteroacenes
M. Müller, L. Ahrens, V. Brosius, J. Freudenberg, U. H. F. Bunz
J. Mater. Chem. C 2019, 7, 14011-14034.
99. 2,3-Dihalo- and 2,3,6,7-Tetrahaloanthracenes by Vollhardt Trimerization
H. Hoffmann, D. Mukanov, M. Ganschow, F. Rominger, J. Freudenberg, U. H. F. Bunz
J. Org. Chem. 2019, 84, 9826-9834.
98. Rapid multiple-quantum three-dimensional fluorescence spectroscopy disentangles quantum pathways
S. Mueller, J. Lüttig, P. Malý, L. Ji, J. Han, M. Moos, T. B. Marder, U. H. F. Bunz, A. Dreuw, C. Lambert and T. Brixner
Nat. Commun. 2019, 10, 473995.
97. Algebraic Diagrammatic Construction for the Polarisation Propagator in Combination with Effective Fragment Potentials
R. Sen, A. Dreuw and S. Faraji
Phys. Chem. Chem. Phys. 2019, 21, 3683.
96. Singlet Fission in Tetraaza-TIPS-Pentacene Oligomers: From fs Excitation to µs Triplet Decay via the Biexcitonic State
N. Alagna, J. L. Pérez Lustres, N. Wollscheid, Q. Luo, J. Han, A. Dreuw, F. L. Geyer, V. Brosius, U. H. F. Bunz, T. Buckup and M. Motzkus
J. Phys. Chem. B 2019, 123, 10780.
95. Electron-Hole Correlation as Unambiguous and Universal Classification for the Nature of Low-Lying ππ* States of Nitrogen Heterocycles
M. Hoffmann, S. A. Mewes, S. Wieland, C. Popp and A. Dreuw
J. Phys. Chem. Lett. 2019, 10, 6112.
94. Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules
A. L. Dempwolff, M. Schneider, M. Hodecker and A. Dreuw
J. Chem. Phys. 2019, 150, 064108.
93. Effective determination of surface potential landscapes from metal-organic nanoporous overlayers
I. Piquero-Zulaica, Z. M. Abd El-Fattah, O. Popova, S. Kawai, S. Nowakowska, M Matena, M. Enache, M. Stöhr, A. Tejeda, A. Taleb, J. E. Ortega, L. H. Gade, T. A. Jung, J. Lobo-Checa
New J. Phys. 2019, 21, 053004.
92. Watching nanostructure growth: Kinetically controlled diffusion and condensation of Xe in a surface metal organic network
A. Ahsan, S. F. Mousavi, T. Nijs, S. Nowakowska, O. Popova, A. Wäckerlin, J. Björk, L. H. Gade, T. A. Jung
Nanoscale 2019, 11, 4895.
91. Phase transitions´ in quantum confinements: Inducing mobility of Xenon atoms in the pores of an on-surface network
A. Ahsan, S. F. Mousavi, T. Nijs, S. Nowakowska, O. Popova, A. Wäckerlin, J. Björk, L. H. Gade, T. A. Jung
Small 2019, 15, 1803169.
90. A Tetrapodal Diazatriptycene Enforces Orthogonal Orientation in Self-Assembled Monolayers
F. S. Benneckendorf, V. Rohnacher, E. Sauter, S. Hillebrandt, M. Münch, C. Wang, S. Casalin, K. Ihrig, S. Beck, D. Jänsch, J. Freudenberg, W. Jaegermann, P. Samori, A. Pucci, U. H. F. Bunz, M. Zharnikov, K. Müllen
ACS Appl. Mater. Interfaces 2019
# https://doi.org/10.1021/acsami.9b16062 #
89. Pristine Poly(para-phenylene): Relating Semiconducting Behavior to Kinetics of Precursor Conversion
K.-P. Strunk, A. Abdulkarim, S. Beck, T. Marszalek, J. Bernhardt, S. Koser, W. Pisula, D. Jänsch, J. Freudenberg, A. Pucci, U. H. F. Bunz, C. Melzer, K. Müllen
ACS Appl. Mater. Interfaces 2019, 11, 19481-19488.
88. How adsorbates alter the metallic behavior of quasi-one-dimensional electron systems of the Si(553)-Au surface
M. Tzschoppe, C. Huck, F. Hötzel, B. Günther, Z. Mamiyev, A. Butkevich, C. Ulrich, L. H. Gade, A. Pucci
J. Phys. Condens. Matter 2019, 31, 195001.
87. n-Type Doping of Organic Semiconductors: Immobilization via Covalent Anchoring
P. Reiser, F. S. Benneckendorf, M.-M. Barf, L. Müller, R. Bäuerle, S. Hillebrandt, S. Beck, R. Lovrincic, E. Mankel, J. Freudenberg, D. Jänsch, W. Kowalsky, A. Pucci, W. Jaegermann, U. H. F. Bunz, K. Müllen
Chem. Mater. 2019, 31, 4213-4221.
86. Gold-Catalyzed Facile Synthesis and Crystal Structures of Benzene-/Naphthalene-Based Bispentalenes as Organic Semiconductors
Kohei Sekine, Jürgen Schulmeister, Fabian Paulus, Katelyn P. Goetz, Frank Rominger, Matthias Rudolph, Jana Zaumseil, A. Stephen K. Hashmi
Chem. Eur. J. 2019, 25, 216-220.
85. Twisting the TAPPs: Bay-Substituted Non-planar Tetraazaperopyrenes and their Reduced Anions
B. A. R. Günther, S. Höfener, U. Zschieschang, H. Wadepohl, H. Klauk, L. H. Gade
Chem. Eur. J. 2019, 25, 14669.
84. Contorted Polycyclic Aromatic Hydrocarbons with Two Embedded Azulene Units
Xuan Yang, Frank Rominger, Michael Mastalerz
Angew. Chem. Int. Ed. 2019, 58, 17577-17582.
83. Triptycene End-capped Quinoxalinophenanthrophenazines (QPPs) with Aromatic Substitutents - Synthesis, Characterization and Single-Crystal Structure Analysis
Lucas Ueberricke, Sonja Wieland, Frank Rominger, Michael Mastalerz
Organic Materials 2019, 1, 50-62.
82. Quinoxalinophenanthrophenazines (QPPs) and Hexabenzoovalenes (HBOs) - Proving the Solubility Enhancement by Triptycene End-Capping
Bernd Kohl, Kevin Baumgärtner, Frank Rominger, Michael Mastalerz
Eur. J. Org. Chem. 2019, 4891-4896.
81. Triptycene End-Capped Quinoxalinophenanthrophenazines (QPPs): Influence of Substituents and Conditions on Aggregation in the Solid State
Lucas Ueberricke, Daniel Holub, Julian Kranz, Frank Rominger, Marcus Elstner, Michael Mastalerz
Chem. Eur. J. 2019, 25, 11121-11134.
80. Functionalized Contorted Polycyclic Aromatic Hydrocarbons by a One-Step Cyclopentannulation and Regioselective Triflyloxylation
Xuan Yang, Marvin Hoffmann, Frank Rominger, Tobias Kirschbaum, Andreas Dreuw, Michael Mastalerz
Angew. Chem. Int. Ed. 2019, 58, 10650-10654.
79. Microporous Triptycene-Based Affinity Materials on Quartz Crystal Microbalances for Tracing of Illicit Compounds
Ephraim Prantl, Bernd Kohl, Dimitrij Ryvlin, Philipp Biegger, Hubert Wadepohl, Frank Rominger, Uwe H. F. Bunz, Michael Mastalerz, Siegfried R. Waldvogel
ChemPlusChem 2019, 84, 1239-1244.
78. Mobility of charge carriers in self-assembled monolayers
Zhihua Fu, Tatjana Ladnorg, Hartmut Gliemann, Alexander Welle, Asif Bashir, Michael Rohwerder, Qiang Zhang, Björn Schüpbach, Andreas Terfort and Christof Wöll
Beilstein J. Nanotechnol. 2019, 10, 2449-2458.
# DOI: 10.3762/bjnano.10.235 #
77. Excited States Dynamics in Perylene-Based Organic Semiconductor Thin Films: Theory Meets Experiment
Sara Wirsing, Marc Hänsel, Valentina Belova, Frank Schreiber, Katharina Broch, Bernd Engels and Petra Tegeder
J. Phys. Chem. C, 2019, 123, 27561-27572.
# https://doi.org/10.1021/acs.jpcc.9b07511 #
76. Correlation of Vibrational Excitations and Electronic Structure with Submolecular Resolution
Daniela Rolf, Friedrich Maaß, Christian Lotze, Constantin Czekelius, Benjamin W. Heinrich, Petra Tegeder, and Katharina J. Franke
J. Phys. Chem. C 2019, 123, 7425-7430
# DOI: 10.1021/acs.jpcc.8b11776 #
75. Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects
Friedrich Maass, Mohsen Ajdari, Fairoja Cheenicode Kabeer, Maximilian Vogtland, Alexandre Tkatchenko and Petra Tegeder
J. Phys. Chem. Lett. 2019, 10, 1000-1004.
# DOI: 10.1021/acs.jpclett.9b00265 #
74. Electronic Structure of an Iron-Porphyrin Derivative on Au(111)
Arnulf Stein, Daniela Rolf, Christian Lotze, Constantin Czekelius, Katharina J. Franke and Petra Tegeder
J. Phys.: Condens Matter, 2019, 31, 044002 (7pp).
# doi.org/10.1088/1361-648X/aaf296 #
73. Oxygen-catalysed sequential singlet fission
Nikolaus Wollscheid, J. Luis Pérez Lustres, Oskar Kefer, Sebastian Hahn, Victor Brosius, Uwe H. F. Bunz, Marcus Motzkus & Tiago Buckup
Nature Communications 2019, 10 (5202).
# DOI: 10.1038/s41467-019-13202-5 #
https://www.nature.com/articles/s41467-019-13202-5
72. The Effect of Side-Chain Length on the Microstructure and Processing Window of Zone-Cast Naphthalene-Based Bispentalenes
K. P. Goetz, K. Sekine, F. Paulus, Y. Zhong, D. Roth, D. Becker-Koch, Y. J. Hofstetter, E. Michel, L. Reichert, F. Rominger, M. Rudolph, S. Huettner, Y. Vaynzof, E. M. Herzig, A. S. K. Hashmi, J. Zaumseil
J. Mater. Chem. C 2019, 7, 13493-13501.
https://pubs.rsc.org/en/content/articlelanding/2019/TC/C9TC04470A#divAbstract
71. Helical Ullazine-Quinoxaline-Based Polycyclic Aromatic Hydrocarbons
M. Richter, S. Hahn, E. Dmitrieva, F. Rominger, A. Popov, U. H. F. Bunz, X. Feng, R. Berger
Chem. Eur. J. 2019, 25, 1345-1352.
70. Thiadiazolo-Azaacenes
M. Müller, S. Koser, O. Tverskoy, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2019, 25, 6082-6086.
69. Azaarene-Dimers
S. Hahn, J. Butscher, Q. An, A. Jocic, O. Tverskoy, M. Richter, X. Feng, F. Rominger, Y. Vaynzof, U. H. F. Bunz
Chem. Eur. J. 2019, 25, 7285-7291.
68. Mono- and Dianion of a Bis(benzobuta)tetraazapentacene Derivative
L. Ji, S. Hahn, P. Biegger, H. Reiss, J. Han, A. Friedrich, I. Krummenacher, H. Braunschweig, M. Moos, J. Freudenberg, C. Lambert, A. Dreuw, T. Marder, U. H. F. Bunz
Chem. Eur. J. 2019, 25, 9840-9845.
67. N-Heteroacenes and N-Heteroarenes as N-Nanocarbon Segments
J. Freudenberg, U. H. F. Bunz
Acc. Chem. Res. 2019, 52, 1575-1587.
66. Optical Spectra and Fluorescence Quenching in Azaacenes Bearing Five-Membered Rings
M. Hodecker, M. Ganschow, M. Abu-Odeh, U. H. F. Bunz, A. Dreuw
ChemPhotoChem 2019, 3, 755-762.
65. Low-energy Electronic Excitations of N-Substituted Heteroacene Molecules: Matrix Isolation Spectroscopy in Concert with Quantum-Chemical Calculations
J. Thusek, M. Hoffmann, O. Hübner, O. Tverskoy, U. H. F. Bunz, A. Dreuw, H.-J. Himmel
Chem. Eur. J. 2019, 25, 15147-15154.
64. N-Acenoacenes
L. Ahrens, S. Hahn, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2019, 25 (64), 14522-14526
63. Frozen-density embedding employing configuration interaction as a subsystem method
N. Schieschke, T. Bodenstein, S. Höfener
Mol. Phys. 2019, available online.
# DOI: dx.doi.org/10.1080/00268976.2019.1665726 #
62. Enhancing the Open-Circuit Voltage of Perovskite Solar Cells by up to 120 mV Using π-Extended Phosphoniumfluorene Electrolytes as Hole Blocking Layers
Qingzhi An, Qing Sun, Andreas Weu, David Becker-Koch, Fabian Paulus, Sebastian Arndt, Fabian Stuck, A. Stephen K. Hashmi, Nir Tessler, Yana Vaynzof
Adv. Energy Mater. 2019, 9, 1901257.
61. Small contact resistance and high-frequency operation of flexible low-voltage inverted coplanar organic transistors
J. W. Borchert, B. Peng, F. Letzkus, J. N. Burghartz, P. K. L. Chan, K. Zojer, S. Ludwigs, H. Klauk
Nature Commun. 2019, 10, 1119.
60. Achieving Ultralow Turn-On Voltages in Organic Thin-Film Transistors: Investigating Fluoroalkylphosphonic Acid Self-Assembled Monolayer Hybrid Dielectrics
R. Acharya, B. Peng, P. K. L. Chan, G. Schmitz, H. Klauk
ACS Appl. Mater. Interfaces 2019, 11, 27104-27111.
59. Understanding UV-Vis Spectra of Halogenated Tetraazaperopyrenes (TAPPs): A Computational Study
S. Höfener, B. A. R. Günther, M. E. Harding, L. H. Gade
J. Phys. Chem. 2019, A 123, 3160.
# DOI: dx.doi.org/10.1021/acs.jpca.8b12296 #
58. Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties
M. Hodecker, D. R. Rehn, A. Dreuw, S. Höfener
J. Chem. Phys. 2019, 150, 164125.
# DOI: dx.doi.org/10.1063/1.5093606 #
57. Tailoring Ultrafast Singlet Fission by the Chemical Modification of Phenazinothiadiazoles
Nicolò Alagna, Jie Han, Nikolaus Wollscheid, J. Luis Perez Lustres, Julia Herz, Sebastian Hahn, Silke Koser, Fabian Paulus, Uwe H. F. Bunz, Andreas Dreuw, Tiago Buckup and Marcus Motzkus
J. Am. Chem. Soc. 2019, 141 (22), 8834-8845.

56. Isolation and Structural Characterization of a Titanacyclopropane as Key Intermediate in the Double Aryl Grignard Addition to 2-(Arylethynyl)pyridine Derivatives
F. Foschi, T. Roth, M. Enders, H. Wadepohl, E. Clot, L. H. Gade
Chem. Commun. 2018, 54, 2228.
55. Dehydrogenative coupling of 4-substituted pyridines mediated by a zirconium(II) synthon: reaction pathways and dead ends
Lukas S. Merz, Hubert Wadepohl, Eric Clot and Lutz H. Gade
Chem. Sci. 2018, 9, 5223-5232.
54. Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning
J. J. Kranz, M. Kubillus, R. Ramakrishnan, O. A. von Lilienfeld and M. Elstner
J. Chem. Theory Comput. 2018, 14, 2341.
53. Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules
Q. Vuong et. al.
J. Chem. Theory Comput. 2018, 14, 11.
52. Dibenzohexacene: Stabilization Through Additional Clar Sextets
E. C. Rüdiger, M. Müller, S. Koser, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2018, 24, 1036–1040.
51. Tetraazapentacene constructs: controlling bulk-morphology through molecular dimensionality
F. Geyer, S. Koser, M. Bojanowski, F. Ullrich , V. Brosius, S. Hahn, K. Broedner, E. Mankel, T. Marszalek, W. Pisula, F. Hinkel, U. H. F. Bunz
Chem. Comm. 2018, 54, 1045-1048.
50. Phenylene Bridged Cyclic Azaacenes: Dimers and Trimers
S. Hahn, S. Koser, M. Hodecker, P. Seete, F. Rominger, O. Miljanic, A. Dreuw, U. H. F. Bunz
Chem. Eur. J. 2018, 24, 6968-6974.
49. Triptycenyl-phenazino-thiadiazole as acceptor in organic bulk-heterojunction solar cells
D. Leibold, V. Lami, Y. J. Hofstetter, D. Becker-Koch, A. Weu, P. Biegger, F. Paulus, U. H. F. Bunz, P. E. Hopkinson, A. A. Bakulin, Y. Vaynzof
Org. Electron. 2018, 57, 285-291.
48. "Butterfly Wings" Stabilize Heptacene
M. Müller, E. Rüdiger, S. Koser, O. Tverskoy, F. Rominger, F. Hinkel, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2018, 24, 8087-8091.
47. Yamamoto Coupling for the Synthesis of Benzophenes and Acene-based Cyclooctatetraenes
E. Rüdiger, S. Koser, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2018, 24, 9919-9927.
46. Synthesis and Characterization of Two Different Azarubrenes
G. Xie, S. Hahn, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Comm. 2018, 54, 7593-7596.
45. Bromination Improves Tetraazapentacene's Electron Mobilities
H. Reiss, 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. Marder, U. H. F. Bunz
Angew. Chem. Int. Ed. 2018, 57, 9543-9547.
44. Azaacenes Bearing Five-Membered Rings
M. Ganschow, S. Koser, M. Hodecker, F. Rominger, J. Freudenberg, A. Dreuw, U. H. F. Bunz
Chem. Eur. J. 2018, 24, 13667-13675.
43. Stabilization by Benzannulation: Butterfly-Azaacenes
M. Müller, H. Reiss, O. Tverskoy, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2018, 24, 12801-12805.
42. Gold-Catalyzed Facile Synthesis and Crystal Structures of Benzene-/Naphthalene-based Bispentalenes as Organic Semiconductors
K. Sekine, J. Schulmeister, F. Paulus, K. P. Goetz, F. Rominger, M. Rudolph, J. Zaumseil, A. S. K. Hashmi
Chem. Eur. J. 2018, 25 (1), 216-220.
# https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201805637 #
41. Efficient n-Doping and Hole Blocking in Single-Walled Carbon Nanotube Transistors with 1,2,4,5-Tetrakis(tetramethylguanidino)benzene
S. Schneider, M. Brohmann, R. Lorenz, Y. J. Hofstetter, M. Rother, E. Sauter, M. Zharnikov, Y. Vaynzof, H.-J. Himmel, J. Zaumseil
ACS Nano 2018, 12 (6), 5895–5902.
# https://pubs.acs.org/doi/10.1021/acsnano.8b02061 #
40. C70 increases the plasmonic signal of gold-atom chains on Si(553)
Michael Tzschoppe, Christian Huck, Fabian Hötzel and Annemarie Pucci
SurfaceScience 2018, 678, 32–37.# https://doi.org/10.1016/j.susc.2018.02.007 #
39. Dopant Diffusion in Sequentially Doped Poly(3-hexylthiophene) Studied by Infrared and Photoelectron Spectroscopy
Patrick Reiser, Lars Müller, Vipilan Sivanesan, Robert Lovrincic, Stephen Barlow, Seth R. Marder, Annemarie Pucci, Wolfram Jaegermann, Eric Mankel and Sebastian Beck
J. Phys. Chem. C, 2018, 122 (26), 4518–14527.# DOI: 10.1021/acs.jpcc.8b02657 #
38. Structure − Property Relationship of Phenylene-Based Self-Assembled Monolayers for Record Low Work Function of Indium Tin Oxide
Frank S. Benneckendorf, Sabina Hillebrandt, Florian Ullrich, Valentina Rohnacher, Sebastian Hietzschold, Daniel Jänsch, Jan Freudenberg, Sebastian Beck, Eric Mankel, Wolfram Jaegermann, Annemarie Pucci, Uwe H. F. Bunz and Klaus Müllen
J. Phys. Chem. Lett. 2018, 9, 3731–3737.
# DOI: 10.1021/acs.jpclett.8b01242 #
37. Impact of Metal-Optical Properties on Surface-Enhanced Infrared Absorption
Michael Tzschoppe, Christian Huck, Jochen Vogt, Frank Neubrech and Annemarie Pucci
J. Phys. Chem. C 2018, 122 (27), 15678-15687.
# DOI: 10.1021/acs.jpcc.8b04209 #
36. Probing Charge Transfer States at Organic and Hybrid Internal Interfaces by Photothermal Deflection Spectroscopy
D. Becker-Koch, B. Rivkin, F. Paulus, H. Xiang, Y. Dong, Z. Chen, A. Bakulin and Y. Vaynzof
J. Phys. Condens. Mater. 2018,
# DOI: https://doi.org/10.1088/1361-648X/aafa4e #
35. Stencil lithography for organic thin-film transistors with a channel length of 300 nm
U. Zschieschang, J. W. Borchert, M. Geiger, F. Letzkus, J. N. Burghartz, H. Klauk
Organic Electronics 2018, vol. 61, 65.
34. Quantitative Analysis of the Density of Trap States in Semiconductors by Electrical Transport Measurements on Low-Voltage Field-Effect Transistors
M. Geiger, L. Schwarz, U. Zschieschang, D. Manske, J. Pflaum, J. Weis, H. Klauk, R. T. Weitz
Physical Review Applied 2018, vol. 10, 044023.
33. Dependence of the adsorption height of graphenelike adsorbates on their dimensionality
S. Weiß, D. Gerbert, A. Stein, A. K. Schenk, X. Yang, C. Brülke, R. Kremring, S. Feldmann, F. C. Bocquet, M. Gille, S. Hecht, M. Sokolowski, P. Tegeder, S. Soubatch and F. S. Tautz
Phys. Rev. B 2018, 98, 075410.
# DOI: https://doi.org/10.1103/PhysRevB.98.075410 #
32. Binding energies of benzene on coinage metal surfaces: Equal stability on different metals
Friedrich Maass, Yingda Jiang, Wei Liu, Alexandre Tkatchenko and Petra Tegeder
J. Chem. Phys. 2018, 148, 214703.
# DOI: https://aip.scitation.org/doi/10.1063/1.5030094 # "Editor´s picks"
31. 2-Dimensional Nonlinear Optical Switching Materials: Molecular Engineering towards High Nonlinear Optical Contrasts
Marc Hänsel, Christoph Barta, Clemens Rietze, Manuel Utecht, Karola Rück-Braun, Peter Saalfrank and Petra Tegeder
J. Phys. Chem C 2018, 122, 25555-25564.
# DOI: 10.1021/acs.jpcc.8b08212 #
30. Formation of occupied and unoccupied hybrid bands at interfaces between metals and organic donors/acceptors
David Gerbert, Oliver T. Hofmann and Petra Tegeder
J. Phys. Chem. C 2018, 122, 27554-27560.
# DOI: 10.1021/acs.jpcc.8b09606 #
29. Cata-condensed Heteroannulated Coronenes via Selective Bromination of Diarenoperylenes as Key-Step
Xuan Yang, Frank Rominger, Michael Mastalerz
Org. Lett. 2018, 20, 7270-7273.
28. A Nickel-Salphen Type Complex with a Heteropicene Backbone
Sven M. Elbert, Frank Rominger, Michael Mastalerz
ZAAC 2018, 14, 606-610.
27. Gulf-Selective Post-Synthetic Functionalization of a Soluble Hexabenzoovalene
Kevin Baumgärtner, Frank Rominger, Michael Mastalerz
Chem. Eur. J. 2018, 35, 8751-8755.
26. Benzopyrano-fused N-heterocyclic Polyaromatics
Sven M. Elbert, Martin Reinschmidt, Kevin Baumgärtner, Frank Rominger, Michael Mastalerz
Eur. J. Org. Chem. 2018, 532 - 536.
25. N-Heterocycle-Fused Pentalenes by a Gold-Catalyzed Annulation of Diethynyl-Quinoxalines and -Phenazines
Kohei Sekine, Fabian Stuck, Jürgen Schulmeister, Thomas Wurm, Dominik Zetschok, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi
Chem. Eur. J. 2018, 24, 12515-12518.
24. Gold(III)-Catalyzed Site-Selective and Divergent Synthesis of 2-Aminopyrroles and Quinoline-Based Polyazaheterocycles
Zhongyi Zeng, Hongming Jin, Matthias Rudolph, Frank Rominger, A. Stephen K. Hashmi
Angew. Chem. 2018, 130, 16787-16791.
Angew. Chem. Int. Ed. 2018, 57, 16549-16553.
23. A Golden Access to Acenopentalenes
Thomas Wurm, Elias C. Rüdiger, Jürgen Schulmeister, Silke Koser, Matthias Rudolph, Frank Rominger, Uwe H. F. Bunz, A. Stephen K. Hashmi
Chem. Eur. J. 2018, 24, 2735-2740.
22. The Gold(I)-Mediated Domino Reaction to Fused Diphenyl Phosphoniumfluorenes: Mechanistic Consequences for Gold-Catalyzed
Hydroarylations and the Application in Solar Cells
Sebastian Arndt, Jan Borstelmann, Rebeka Eshagh Saatlo, Patrick W. Antoni, Frank Rominger, Matthias Rudolph, Qingzhi An, Yana Vaynzof, A. Stephen K. Hashmi
Chem. Eur. J. 2018, 24, 7882-7889.

21.
Functionalized Nickel Oxide Hole Contact Layers: Work Function versus Conductivity
Sebastian Hietzschold, Sabina Hillebrandt, Florian Ullrich, Jakob Bombsch, Valentina Rohnacher, Shuangying Ma, Wenlan Liu, Andreas Köhn, Wolfram Jaegermann, Annemarie Pucci, Wolfgang Kowalsky, Eric Mankel, Sebastian Beck and Robert Lovrincic
ACS Applied Materials & Interfaces 2017, 9, 39821-39829.
# DOI: 10.1021/acsami.7b12784 #
20.
One-Dimensional Plasmonic Excitations in Gold-Induced Superstructures on Si(553): Impact of Gold Coverage and Silicon Step Edge Polarization
Fabian Hötzel, Nils Galden, Sebastian Baur and Annemarie Pucci
J. Phys. Chem. C 2017, 121 (14), 8120–8127.
# DOI: 10.1021/acs.jpcc.6b11753 #
19.
Electron injection and interfacial trap passivation in solution-processed organic light-emitting diodes using a polymer zwitterion interlayer
Marta Ruscello, Sebastian Stolz, D. Leonardo Gonzalez Arellano, Florian Ullrich, Sabina Hillebrandt, Eric Mankel, Annemarie Pucci, Wolfgang Kowalsky, Todd Emrick, Alejandro L. Briseno, Gerardo Hernandez-Sosa
Organic Electronics 2017, 50, 384-388.
18.
Electric-Field-Controlled Dopant Distribution in Organic Semiconductors
Lars Müller, Seon-Young Rhim, Vipilan Sivanesan, Dongxiang Wang, Sebastian Hietzschold, Patrick Reiser, Eric Mankel, Sebastian Beck, Stephen Barlow, Seth R. Marder, Annemarie Pucci, Wolfgang Kowalsky, Robert Lovrincic
Advanced Materials 2017, 1701466.
# DOI: 10.1002/adma.201701466 #
17.
Surface-Enhanced Infrared Spectroscopy Using Resonant Nanoantennas
Frank Neubrech, Christian Huck, Ksenia Weber, Annemarie Pucci and Harald Giessen
Chem. Rev. 2017, 117 (7), 5110–5145.
# DOI: 10.1021/acs.chemrev.6b00743 #
16. Triptycene-Bis(aroyleneimidazole)s as non-fullerene acceptors: the missing links
E. Menke, D. Leibold, F. J. Berger, F. Rominger, Y. Vaynzof and M. Mastalerz
ChemPlusChem 2017, 82 (12), 1390-1395.
15. (Oligo-)Thiophene Functionalized Tetraazaperopyrenes: Donor-Acceptor Dyes and Ambipolar Organic Semiconductors
L. Hahn, A. Hermannsdorfer, B. Günther, T. Wesp, B. Bühler, U. Zschieschang, H. Wadepohl, H. Klauk, L. H. Gade
J. Org. Chem. 2017, 82, 12492.
14. Dibenzobarrelene-Based Azaacenes: Emitters in Organic Light-Emitting Diodes
M. Ganschow, S. Koser, S. Hahn, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2017, 23, 4415-4421.
13. Dicyano-Substituted Diazaacenes
M. Müller, S. Beglaryan, S. Koser, S. Hahn, O. Tverskoy, F. Rominger, U. H. F. Bunz
Chem. Eur. J. 2017, 23, 7066-7073.
12. Alkyne-Substituted N-Heterophenes
S. Hahn, F. Rominger, S. Koser, O. Tverskoy, A. Dreuw, M. Hodecker, U. H. F. Bunz
Chem. Eur. J. 2017, 23, 8148-8151.
11. Synthesis and Characterization of Heterobenzenacyclo-octaphanes Derived from Cyclotetrabenzoin
S. Hahn, M. Alrayyani, A. Sontheim, X. Wang, F. Rominger, O. Miljanic, U. H. F. Bunz
Chem. Eur. J. 2017, 23, 10543-10550.
10. N-Heteroacenes as a New Class of Non-Fullerene Electron Acceptors for Organic Bulk-Heterojunction Photovoltaic Devices
V. Lami, D. Leibold, P. Fassl, Y. Hofstetter, D. Becker-Koch, P. Biegger, F. Paulus, P. Hopkinson, M. Adams, U. H. F. Bunz, S. Huettner, I. Howard, A. Bakulin, Y. Vaynzof
RRL Solar 2017, 1 (6), 1700053.
9. Preparation, Properties and Structures of the Anions and Dianions of Azapentacenes
L. Ji, A. Friedrich, I. Krummenacher, A. Eichhorn, H. Braunschweig, M. Moos, S. Hahn, F. Geyer, O. Tverskoy, J. Han, C. Lambert, A. Dreuw, T. Marder, U. H. F. Bunz
J. Am. Chem. Soc. 2017, 139, 15968-15976.
8. Molecular Ion Formation by Photo-Induced Electron Transfer at the Tetracyanoquinodimethane/Au(111) Interface
D. Gerbert and P. Tegeder
J. Phys. Chem. Lett. 2017, 8, 4685-4690.
# DOI: 10.1021/acs.jpclett.7b01897 #
7. Adsorbate-mediated relaxation dynamics of hot electrons at metal/organic interfaces
D. Gerbert and P. Tegeder
Phys. Rev. B 2017, 96, 144304.
# DOI: https://doi.org/10.1103/PhysRevB.96.144304 #
6. Triisopropylsilylethynyl-Pentacene on Au(111): Adsorption Properties, Electronic Structure and Singlet-Fission Dynamics
A. Stein, F. Maass and P. Tegeder
J. Phys. Chem. C 2017, 121, 18075-18083.
# DOI: 10.1021/acs.jpcc.7b06340 #
5. Electronic structure changes during the on-surface synthesis of nitrogen-doped chevron-shaped graphene nanoribbons
F. Maaß, M. Utecht, S. Stremlau, M. Gille, J. Schwarz, S. Hecht, T. Klamroth and P. Tegeder
Phys. Rev. B 2017, 96, 045434.
# DOI:https://doi.org/10.1103/PhysRevB.96.045434 #
4. K-region extended [c]-heteroannulated Pyrenes
Kevin Baumgärtner, Tobias Kirschbaum, Fabian Krutzek, Andreas Dreuw, Frank Rominger, Michael Mastalerz
Chem. Eur. J. 2017
# DOI: 10.1002/chem.201703988 #
3. Triptycene-trisaroyleneimidazoles as non-fullerene acceptors – Influence of side-chains on solubility, device morphology and Performance
Elisabeth H. Menke, David Leibold, Vincent Lami, Y. J. Hofstetter, Michael Mastalerz, Yana Vaynzof
Org. Electronics 2017, 47, 211-219.
2. Planar versus triptycenylene end-capped aroyleneimidazoles as electron acceptors in organic photovoltaics
Elisabeth H. Menke, David Leibold, Alexander P. Ullrich, Yana Vaynzof, Michael Mastalerz
Org. Chem. Front. 2017, 4, 834-838.
1. Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method
Julian J. Kranz, Marcus Elstner, Bálint Aradi, Thomas Frauenheim, Vitalij Lutsker, Adriel Dominguez Garcia and Thomas A. Niehaus
J. Chem. Theory Comput. 2017, 13 (4), 1737–1747.