Publications

2026

Table

	Lighting the future: 3D printing of smart and sustainable materials, C. A. Spiegel, L. Flórido Martins , E. Blasco, Trends in Chemistry, 2026
	Flexible n-channel Organic Transistors with Low Contact Resistance, S. Steffens, T. Wollandt, K. Cordero-Solano, R. Eichelmann, A. Kochan, X. Sun, F. Letzkus, J. N. Burghartz, S. Ludwigs, L. H. Gade, H. Klauk, ACS Appl. Mater. & Interfaces, vol. 18, p. 2162, 2026
	Toward Larger Cyclo-9,10-Anthryleneparaphenylenes, Moritz P. Schuldt, Frank Rominger Sven M. Elbert, Michael Mastalerz, Chem. Eur. J. 2026, 32, e70878
	Chiral Heptagon-Embedded Double [6]Helicenes via Scholl Reaction, Dan Wang, Philipp Penert, Lars Schneider, Moritz P. Schuldt, Frank Rominger, Felix Deschler, Michael Mastalerz, Angew. Chem. Int. Ed. 2026, 65, e8159257
	Synthesis of Enantiopure [3]Cyclorubicenes, Moritz P. Schuldt, Frank Rominger, Michael Mastalerz, Angew. Chem. Int. Ed. 2026, 65, e20880
	Photochemistry in Plasmonic Cavities: From Perturbative to Strong Coupling Regime, Mellini, F.; Vendrell, O. The Journal of Chemical Physics 2026, accepted.
	Deciphering the Infrared Spectrum of the Hydrated Proton Using Full-Dimensional Quantum Dynamics, Mendive-Tapia, D.; Schran, C.; Das, B.; Gatti, F.; Schroder, M.; Marx, D.; Vendrell, O. Nature Chemistry 2026, accepted.
	First Principles Simulation of the Collective Rovibronic Ground State in a Cavity, Krupp, N.; Huber, M.; Luo, C.; Vendrell, O. . Phys. Rev. Res. 2026, 8 (1), 013118.
	Quantitative Electronic Structure Determination of N-heterotriangulene Derivatives, Adsorbed on Au(111), J. Steidel, I. Michalsky, M. Kivala, P. Tegeder, Phys. Chem. Chem. Phys. 2026, accepted.
	Chiral p-Extended Diindenoperylenes Featuring Dithia[7]helicenes, G. Berger, J. Borstelmann, F. Rominger, M. Kivala, Org. Chem. Front. 2026, accepted.
	Donor-Substituted C(sp³)-Bridged Phosphorus-Heterotriangulenes as Blue Thermally Activated Delayed Fluorescence Emitters, M. Schöner, A. Jocic, S. Harrer, M. Fatahi, J. Maurmann, A. Reule, F. Rominger, E. Zysman-Colman, M. Kivala, Adv. Opt. Mat. 2026, 14, e03851.
	p-Expanded Fluoranthenes as Chromophores with Tailored Properties, S. Eiden, E. Misselwitz, J. Bergner, F. Rominger, M. Kivala, Helv. Chim. Acta 2026, accepted.
	Enhancing Triplet Excitons Lifetime Through Controlled Intermolecular Interactions M. Richter, M. J. Kariyottukuniyil, Z. Xu, P. Ludwig, P. V. Kolesnichenko, C. Huck, U. H. F. Bunz, C. Wöll, W. Wenzel, P. Tegeder Adv. Opt. Mater., 14 (2026) e02979, Open Access
	Quantitative electronic structure determination of N-heterotriangulene derivatives adsorbed on Au(111) Jakob Steidel, Ina Michalsky, Milan Kivala, Petra Tegeder Phys. Chem. Chem. Phys., (2026), Open Access
	Non-covalent Interactions at the QM–MM Interface in the Semiempirical and Density Functional Limit, Julian Böser, Qiang Cui, Marcus Elstner, Tomáš Kubař, Van-Quan Vuong Journal of Chemical Theory and Computation 2026, 22(1), 678–695.

2025

Table

	Multi-material single-vat dual-wavelength DLP 4D printing of shape memory polymers, F. Kröger, L. Schulte, C. A. Spiegel, C. Vazquez-Martel, E. Blasco, Smart Mater. Struct. 2025, 34, 25001.
	Fast, slow and reverse polymorph transformations in thin films of a 5,10-dihydroindolo[3,2-b]indole derivative, N. J. Herrmann, O. Korychenska, N. P. Ta, G. E. Mayneord, X. Rodriguez-Martinez, D. T. W. Toolan, C. C. Robertson, A. Iraqi, J. Clark and J. Zaumseil, J. Mater. Chem. C, 2025, 13, 17838 - 17848.
354.	Reliability of the Transmission Line Method and Reproducibility of the Measured Contact Resistance of Organic Thin-Film Transistors, T. Wollandt, S. Steffens, Y. Radiev, F. Letzkus, J. N. Burghartz, G. Witte, H. Klauk, ACS Nano, vol. 19, p. 9915, 2025
353.	Revisiting Butafulvene formation by Thermal Dimerization of Fluorene-Based Dialkynes - Effects of Aromatic Substitutents, Moritz P. Schuldt, Tatiana Maximenko, Frank Rominger, Michael Mastalerz, Chem. Eur. J. 2025, 31, e202403049
352.	Dead Ends and Detours towards a Rigid Hexasalicylic Aldehyde Precursor for Triptycene-based Porous Materials, Dennis Reinhard, Sven M. Elbert, Wen-Shan Zhang, Frank Rominger, Rasmus R. Schröder, Michael Mastalerz, ChemistryEurope, 2025, 3, e202400111
351.	Chiral Polycyclic Aromatic Compounds with Monkey Saddle Topologies, Tobias Kirschbaum, Michael Mastalerz, in Molecular Nanographenes: “Synthesis, Properties, and Applications”, Ed. Nazario Martin, Colin. P Nuckolls, Wiley-VCH, 2025
350.	Thiophene Containing Polycyclic Aromatic Hydrocarbon Monkey Saddles Tobias Kirschbaum, Cornelius Daiber, Joshua A. Esteves, Bahiru P. Benke, Frank Rominger, Sven M. Elbert, Michael Mastalerz, Asian J. Org. Chem. 2025, 14, e202500394.
349.	Air Stability of Organic Thin-Film Transistors with Thiol-Functionalized Gold Bottom Source and Drain Contacts, T. Wollandt, S. Steffens, K. Cordero-Solano, F. Letzkus, J. N. Burghartz, H. Klauk, Adv. Electron. Mater., vol. 11, p. e00298, 2025
348.	On-Surface Synthesis and Characterization of Tetraazanonacene, Zilin Ruan, Liping Ye, Yogendra Singh, Tim Naumann, Faming Kang, Ye Liu, Michael Mastalerz, J. Michael Gottfried, Angew. Chem. Int. Ed. 2025, 64, e202504707
347.	Embedding a Planar Antiaromatic Cyclooctatetraene into a Truxene-Derived Polycyclic Aromatic Hydrocarbo, Simone F. Ebel, Frank Rominger, Michael Mastalerz, Org. Lett, 2025, 27, 7944–7949
346.	C2-Symmetric Perylene Embedded Double [5]Helicenes, Asim Swain, Frank Rominger, Michael Mastalerz, Org. Lett. 2025, 27, 8770–8775
345.	Synthesis of Aza-indeno-aza-fluoranthene and Constitutional Isomers by Ring-Size Selective C–H Activation, Christoph Keck, Frank Rominger, Sonali Garg, Marcus Elstner, Michael Mastalerz, Chem. Eur. J. 2025, 31, e02960
344.	FRET-Enhanced Singlet Fission in Pentacene Derivatives, O. Kefer, P. Ludwig, B. Dittmar, F. Deschler, J. Freudenberg, A. Dreuw, U. H. F. Bunz, T. Buckup Adv. Optical Mater. 2025, 13 (33), e03007.
343.	Molecular Excitons and Plasmons in Acenes and Their Radical Cations, A. M. Weidlich, A. Dreuw Journal of Computational Chemistry 2025, 46 (23), e70211.
342.	Flexible low-voltage organic transistors with a transit frequency of 40 MHz and an on/off current ratio of 10 orders of magnitude, U. Zschieschang and H. Klauk, Sci. Adv., vol. 11, p. eaeb9693, 2025
341.	Diels-Alder Reactivity of Triisopropylsilyl Ethynyl Substituted Acenes, F. Jester, T. Kaczun, S. Maier, P. Meiners, S. Weigold, F. Rominger, A. Dreuw, J. Freudenberg, U. H. F. Bunz Chem. Eur. J. 2025, 31, e202580204.
340.	Photochemistry upon Charge Separation in Triphenylamine Derivatives from fs to μs, H. J. Brockmann, L. Huang, F. Hainer, D. Galindo, A. Jocic, J. Han, M. Kivala, A. Dreuw, T. Buckup The Journal of Physical Chemistry B 2025 129 (12), 3207-3215.
339.	The Relation Between the Excited Electronic States of Acene Radical Cations and Neutrals—A Computational Analysis, A. M. Weidlich, A. Dreuw Journal of Computational Chemistry 2025, 46, e70095.
338.	Impact of the Contact Thickness on the Contact Resistance of Coplanar Bottom-Contact Organic Thin-Film Transistors, T. Wollandt, K. Cordero-Solano, T. Whittles, H. Klauk, Adv. Physics Res., vol. 4, p. e00096, 2025
337.	Competition between Coherent Ultrafast Energy Redistribution and Photochemistry in the Collective Strong Coupling Regime: The Role of Static Disorder, Mellini, F.; Vendrell, O., J. Phys. Chem. Lett. 2025, 16, 6155–6162.
336.	Capturing Coherent Pseudorotation through Conical Intersection in Photoionized Benzene, Liu, Z.; Zhang, M.; Zhou, T.; Li, X.; Zhou, S.; Wu, L.; Yang, Y.; Zhou, J.; He, L.; Zhang, D.; Ren, X.; Kuleff, A. I.; Vendrell, O.; Ueda, K.; Li, Z.; Ding, D.; Wang, C. Nat Commun 2025, 17 (1), 874.
335.	Manipulating Photodissociation Dynamics via an Embedding UV Pulse, Liu, Y. R.; Bai, X.; Nan, Q. W.; Kimberg, V.; Gong, M.; Yang, Y. K.; Cheng, Y.; Chen, J.; Vendrell, O.; Ueda, K.; Rost, J.-M.; Zhang, S. B. Commun Phys 2025, 8 (1), 331.
334.	Quantum Dynamics Simulation of Exciton-Polariton Transport, Krupp, N.; Groenhof, G.; Vendrell, O. Nat Commun 2025, 16 (1), 5431.
333.	Quantum Dynamics of Plasmonic Coupling in Silver Nanoparticle Dimers: Enhanced Energy and Population Transfer via Emitter Interaction, Khalili, F.; Vendrell, O.; Hosseini, M. S.; Jamshidi, Z. J. Phys. Chem. Lett. 2025, 16, 2661–2671.
332.	On-Surface Synthesis of Non-Benzenoid PAHs Using Intermolecular p-Radical C-C Coupling, F. Frezza, E. Misselwitz, Q. Chen, P. Mutombo, F. Rominger, A. Sánchez-Grande, M. Kivala, P. Jelínek, J. Am. Chem. Soc. 2025, 147, 44123.
331.	Synthesis and Chiroptical Characterization of a Negatively Curved Helicene with a Central Tropone Unit, W. Kies, E. Misselwitz, J. Borstelmann, G. Berger, F. Rominger, M. Kivala, Synlett 2025, 37, 232.
330.	Fluoranthene-Containing Distorted Nanographenes Exhibiting Two-Photon Absorption Response, J. Bergner, J. L. Páez, E. Maçôas, M. Álvaro-Martins, J. Borstelmann, E. Misselwitz, F. Rominger, C.M. Cruz, M. Kivala, A. G. Campaña, Org. Lett. 2025, 27, 9933.
329.	Naphthyl-Separated Stone-Wales Defect-Type Nanographene via Scholl Cyclization of Tetra(1-naphthyl)naphthalene, E. Misselwitz, L. Martins, M. Leonhardt, J. Hellmann, F. Rominger, M. Kivala, Org. Lett. 2025, 27, 9019.
328.	Switching of Supramolecular Nanostructures at the Solid-Liquid Interface: Interplay of Bias Polarity and Solution Concentration, B. Jia, M. Enache, B. D. Gliemann, A. Jocic, M. Kivala, M. Stöhr, Nanoscale Adv. 2025, 7, 4897.
327.	Cyclopentannulated Decacyclenes as Carbon-Based Multistage Electron Acceptors, S. C. Eiden, E. Misselwitz, F. Rominger, M. Kivala, Chem. Asian J. 2025, 20, e00551.
326.	Octacyano-Substituted Tridecacyclene: A Non-Benzenoid Cyanocarbon with Low-Lying LUMO and Multistage Redox Properties, E. Misselwitz, J. Spengler, F. Rominger, M. Kivala, Chem. Commun. 2025, 61, 5754.
325.	Photochemistry upon Charge Separation in Triphenylamine Derivatives from fs to µs, H. J. Brockmann, L. Huang, F. Hainer, D. Galindo, A. Jocic, J. Han, M. Kivala, A. Dreuw, T. Buckup, J. Phys. Chem. B 2025, 129, 3207.
324.	Helically Chiral Mixed-Valence Systems Comprising N-Heterotriangulenes: Stabilization of the Cationic Species by p-Expansion, J. Borstelmann, S. Zank, M. Krug, G. Berger, N. Fröhlich, G. Glotz, F. Gnannt, L. Schneider, F. Rominger, F. Deschler, T. Clark, G. Gescheidt, D. M. Guldi, M. Kivala, Angew. Chem. Int. Ed. 2025, 64, e202423516.
323.	Diaminotriazinyl-Substituted N-Heterotriangulene: Hydrogen Bonding-Driven Self-Assembly in the Solid State, in the Gas Phase and on Surfaces, J. Borstelmann, S. Míguez-Lago, D. Gessner, M. Ammon, J. F. Hitzenberger, F. Hampel, T. Drewello, S. Maier, M. Kivala, Chem. Eur. J. 2025, 31, e202403998.
322.	Stepwise Reduction of an Asymmetric π-Expanded Pyracylene Towards the Crystalline Radical Trianion, Y. Zhu, J. Borstelmann, C. Neiss, Z. Wei, A. Görling, M. Kivala, M. A. Petrukhina, Chem. Sci. 2025, 16, 3211.
321.	A Trithia-Bridged N-Heterotriangulene: The Hitherto Missing Electron Donor, J. Borstelmann, V. Gensch, D. Fehn, M. E. Miehlich, F. Hampel, F. Rominger, K. Meyer, M. Kivala, Angew. Chem. Int. Ed. 2025, 64, e2024423802.
320.	FRET-Enhanced Singlet Fission in Pentacene Derivatives, Oskar Kefer, Philipp Ludwig, Benedikt Dittmar, Felix Deschler, Jan Freudenberg, Andreas Dreuw, Uwe H. F. Bunz, Tiago Buckup, Adv. Optical Mater. 2025, 13, no. 33: e03007.
319.	Dark Excitons and Hot Electrons Modulate Exciton-Photon Strong Coupling in Metal-Organic Optical Microcavities Pavel V. Kolesnichenko, Manuel Hertzog, Felix Hainer, Oskar Kefer, Jana Zaumseil, Tiago Buckup, ACS Photonics 2025, 12(7), 3344–3354.
318.	Photochemistry upon Charge Separation in Triphenylamine Derivatives from fs to μs, Hendrik J. Brockmann, Letao Huang, Felix Hainer, Danyellen Galindo, Angelina Jocic, Jie Han, Milan Kivala, Andreas Dreuw, Tiago Buckup, The Journal of Physical Chemistry B 2025, 129 (12), 3207-3215.
317.	Exceptionally High Two-Photon Absorption Cross Sections in Quinoidal Diazaacene-Bithiophene Derivatives G. Sauter, A. Papapostolou, A. Pollien, S. Boschmann, K. Fuchs, P. Merten, K. Brödner, F. Rominger, J. Freudenberg, U. H. F. Bunz, A. Dreuw, P. Tegeder Angew. Chem. Int. Ed. 2025, 64, e2503073
316.	On the Explanatory Power of Atomistic Simulations, Julie Schweer, Marcus Elstner European Journal for Philosophy of Science 2025, 15:45.
315.	Multiscale Computational Workflow to Determine Stability of Disulfide Bridges in Proteins — Application to IgG Antibodies, Sani Idris Alhassan, Tomáš Kubař, Marcus Elstner, Julian Böser Journal of Chemical Information and Modeling 2025, 65(20), 11187–11202.
314.	Structural and Environmental Effects on the Mechanism of Biological Proton-Coupled Electron Transfer Using DFTB/MM Metadynamics, Katharina Spies, Leonie Pfeffer, Tomáš Kubař, Natacha Gillet Physical Chemistry Chemical Physics 2025, 27(29), 15544–15556.
313.	Complex Active Site Structures Influence Absorption Spectrum of Chrimson Wild Type and Mutants, Katharina Spies, Beatrix M. Bold, Marcus Elstner Physical Chemistry Chemical Physics 2025, Advance Article, First published 17 June 2025.
312.	Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations, B. Hourahine, M. Berdakin, J. A. Bich, F. P. Bonafé, C. Camacho, Q. Cui, M. Y. Deshaye, G. Díaz Mirón, S. Ehlert, M. Elstner, T. Frauenheim, N. Goldman, R. A. González León, T. van der Heide, S. Irle, T. Kowalczyk, T. Kubař, I. S. Lee, C. R. Lien-Medrano, A. Maryewski, T. Melson, S. K. Min, T. Niehaus, A. M. N. Niklasson, A. Pecchia, K. Reuter, C. G. Sánchez, C. Scheurer, M. A. Sentef, P. V. Stishenko, V. Q. Vuong, B. Aradi Journal of Physical Chemistry A 2025
311.	On the Determinants of Electron Transfer Reorganization Energy in a Cytochrome P450:Cytochrome b5 Complex — A Combined Quantum Mechanics and Molecular Dynamics Simulation Study, J. Teuffel, G. Mukherjee, S. B. Han, M. Elstner, R. C. Wade Journal of Chemical Physics 2025, 162, 195101.
310.	Exciton Transfer Simulations in a Light-Harvesting 2 Complex Reveal the Transient Delocalization Mechanism, David S. Hoffmann, Philipp M. Dohmen, Monja Sokolov, Ulrich Kleinekathöfer, Marcus Elstner Journal of Physical Chemistry B 2025, 129(13), 3345–3365.
309.	Interaction between Bacterial Phytochromes Agp1 and Agp2 of Agrobacterium fabrum by Fluorescence Resonance Energy Transfer and Docking Studies, Afaf El Kurdi, Gero Kaeser, Patrick Scheerer, David Hoffmann, Ebru Akkus, Marcus Elstner, Norbert Krauß, Tilman Lamparter FEBS Letters 2025, 599(6), 848–865.

2024

Table

308.	Substituent Effects in Scholl-type Reactions of 1,2-Terphenyls to Triphenylenes, Dennis Reinhard, Moritz P. Schuldt, Sven M. Elbert, Lucas Ueberricke, Karsten Hengefeld, Frank Rominger, Michael Mastalerz, Chem. Eur. J. 2024, 30, e202402821
307.	A Negatively Curved Nanographene with Four embedded Heptagons, Sven M. Elbert, Owen T. A. Paine, Tobias Kirschbaum, Moritz P. Schuldt, Laura Weber, Frank Rominger, Michael Mastalerz, J. Am. Chem. Soc. 2024, 146, 27324-27334.
306.	Suppressing Inversion of a Chiral Polycyclic Aromatic Aza Monkey Saddle by Molecular Editing, Tobias Kirschbaum, Simone F. Ebel, Frank Rominger, Michael Mastalerz, Helv. Chim. Acta 2024, 107, e202400158
305.	A Trithia-Bridged N-Heterotriangulene: The Hitherto Missing Electron Donor J. Borstelmann, V. Gensch, D. Fehn, M. E. Miehlich, F. Hampel, F. Rominger, K. Meyer, M. Kivala Angew. Chem. Int. Ed. 2024, accepted
304.	Gold-Catalyzed Access to Pyrrolo- and (Aryl)Indolo-Fused Phenazines Christopher Hüßler, Martin C. Dietl, Matthias Scherr, Immanuel E. Blaum, Hanno Stuntebeck, Lea Trogemann, Sophia Schmidt, Justin Kahle, Petra Krämer, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi 2024, First published: 11 December 2024
303.	Benzobischalcogeno[3,2-c]quinolines: tuning electronic and structural properties with group 16 elements Christopher Hüßler, Martin C. Dietl, Matthias Scherr, Emma Butigan, Robin Heckershoff, Eric F. Lopes, Justin Kahle, Petra Krämer, Frank Rominger, Matthias Rudolph and A. Stephen K. Hashmi 2024, First published: 29 Nov 2024
302.	Z-Shaped Polycyclic Aromatic Hydrocarbons with Embedded Five-Membered Rings and their Application in Organic Thin-Film Transistors S. M. Elbert, E. Bolgert, O. T. A. Paine, F. Ghalami, W.-S. Zhang, U. Zschieschang, F. Rominger, D. Popp, H. Klauk, M. Elstner, M. Mastalerz Org. Chem. Front. 2024, 11, 5340
301.	Improving the Thermoelectric Properties of Conjugated Polymer Thin Films by Dip Coating – but not through Alignment Morteza Shokrani, Andrey Alekseevich Butkevich, Martijn Kemerink First published on 12 Dec 2024
300.	Theory for nonlinear conductivity switching in semiconducting organic ferroelectrics Till Johann, Weiwei Xie, Sara Roosta, Marcus Elstner and Martijn Kemerink Phys. Chem. Chem. Phys.,First published on 25 June 2024
299.	Stability of Shielded Pentacenes under Ambient Conditions P. Ludwig, P. Kilian, P. Mayerhofer, N. Hippchen, F. Rominger, J. Freudenberg, U. H. F. Bunz Helv. Chim. Acta 2024, 107, Accepted Article
298.	Control of Photoinduced Charge Transfer Through Selective Cyanation of Spirofluorene-bridged N-Heterotriangulenes A. Jocic, D. Galindo, A. Weidlich, J. Zerhoch, F. Rominger, T. Buckup, F. Deschler, A. Dreuw, M. Kivala Adv. Opt. Mater. 2024, 12, 2401656
297.	Polarization-Dependent Strong and Weak Light-Matter Coupling in Aligned Perylene Diimide Thin Films Herrmann, N. J.; Hertzog, M.; Mischok, A.; Gather, M. C.; Zaumseil, J. ACS Applied Optical Materials 2024
296.	Singlet Fission Is Incoherent in Pristine Orthorhombic Single Crystals of Rubrene: No Evidence of Triplet-Pair Emission Bossanyi, D. G.; Matthiesen, M.; Jayaprakash, R.; Bhattacharya, S.; Zaumseil, J.; Clark, J. Faraday Discussions 2024
295.	Gold Meets Selenium: Dual Activation of Selenium-Containing Propargyl Alcohols Towards the Synthesis of 2H-Chromenes and Mechanistic Insights Eric F. Lopes, Martin C. Dietl, Benjamin Ziegler, Matthias Rudolph, Thiago Barcellos, Thomas Oeser, Diogo S. Lüdtke, A. Stephen K. Hashmi Chem. Eur. J. 2024, 30, e202403023.
294.	Modular Synthetic Strategies for Dipyrrolopyrazines Justin Kahle, Alexandra V. Mackenroth, Christopher Hüßler, Patrick D. Römgens, Paul Schimanski, Petra Krämer, Margit Brückner, Thomas Oeser, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi Org. Chem. Front. 2024, 11, 2996-3003.
293.	Synthesis and Structural Properties of para-Diselenopyrazines Christopher Hüßler, Martin C. Dietl, Justin Kahle, Eric F. Lopes, Miku Kawamura, Petra Krämer, Frank Rominger, Matthias Rudolph, Iwao Hachiya, A. Stephen K. Hashmi Chem. Commun. 2024, 60, 3786-3789.
292.	Redox-Active, Photoluminescent Porous Polymers Based on Spirofluorene-Bridged N-Heterotriangulenes and Their Feasibility as Organic Cathode Materials Jocic, A.; Wickenhäuser, T.; Lindenthal, S.; Zhang, W.-S.; Zaumseil, J.; Schröder, R.; Klingeler, R.; Kivala, M. Chemical Science 2024
291.	Cascade Reactions of Aryl-substituted Terminal Alkynes Involving in situ-Generated alpha-Imino Gold Carbenes Qiaoying Sun, Christopher Hüßler, Justin Kahle, Alexandra V. Mackenroth, Matthias Rudolph, Petra Krämer, Thomas Oeser, A. Stephen K. Hashmi Angew. Chem. Int. Ed. 2023, 63,e202313738.
290.	Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients Farhad Ghalami, Philipp M. Dohmen, Mila Krämer, Marcus Elstner, Weiwei Xie J. Chem. Theory Comput. 2024, 20, 6160-6174.
289.	Two-Photon Laser Printing of 3D Multicolor Emissive Polymer Microstructures F. Kröger, R. Eichelmann, G. Sauter, A. Pollien, P. Tegeder, L. H. Gade, E. Blasco RSC Appl. Polym. 2024, 2, 847.
288.	Diels-Alder Reactivity of Triisopropylsilyl Ethynyl Substituted Acenes F. Jester, T. Kaczun, S. Maier, P. Meiners, S. Weigold, F. Rominger, A. Dreuw, J. Freudenberg, U. H. F. Bunz Chem. Eur. J. 2023, 30, Accepted Article.
287.	How to Stabilize Large Soluble (Hetero-)Acenes J. Freudenberg, U. H. F. Bunz J. Am. Chem. Soc. 2024, Accepted Article
286.	Exceptionally High Two-Photon Absorption in Diazaacene-Bithiophene Derivatives: A Combined Experimental and Theoretical Approach G. Sauter, A. Papapostolou, A. Pollien, S. Boschmann, K. Fuchs, J. Freudenberg, U. H. F. Bunz, A. Dreuw, P. Tegeder
285.	Azaacene Diradicals Based on Non-Kekulé Meta-Quinodimethane with Large Two-Photon Cross-Sections in the Infrared Spectral Region Kathleen Fuchs, Nils Oberhof, Gabriel Sauter, Audrey Pollien, Kerstin Brödner, Frank Rominger, Jan Freudenberg, Andreas Dreuw, Petra Tegeder, and Uwe H. F. Bunz Angew. Chem. Int. Ed., 2024, e202406384.
284.	Experimental Evidence of Direct Exchange Interaction Mediating Intramolecular Singlet Fission in Weakly-Coupled Dimers O. Kefer, P. Kolesnichenko, L. Ahrens, J. Freudenberg, U. H. F. Bunz, T. Buckup
283.	Modular Synthetic Strategies for Dipyrrolopyrazines Justin Kahle, Alexandra V. Mackenroth, Christopher Hüßler, Patrick D. Römgens, Paul Schimanski, Petra Krämer, Margit Brückner, Thomas Oeser, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi Organic Chemistry Frontiers, 2024, 11, 2996 - 3003
282.	Gold(I)-Catalyzed Intramolecular 7-endo-dig Cyclization of Triene-Yne Systems: New Access towards Azulenothiophenes Rebeka Eshagh Saatlo, Julian Oczlon, Jonas F. Wunsch, Matthias Rudolph, Frank Rominger, Thomas Oeser, Farshad Shiri, Alireza Ariafard, A. Stephen K. Hashmi Angew. Chem. 2024, 136, e202402481
281.	Effect of Halogen Substituents on Charge Transport Properties of n-type Organic Semiconductors: A Theoretical Study Sara Roosta, Marcus Elstner, Weiwei Xie
280.	Photochemistry upon Charge Separation in Triphenylamine Derivatives from fs to μs H. J. Brockmann, L. Huang, F. Hainer, D. Galindo, A. Jocic, M. Kivala, A. Dreuw, T. Buckup submitted
279.	Helically Chiral π-Expanded Azocines Through Regioselective Beckmann Rearrangement and Their Charged States J. Borstelmann, L. Schneider, F. Rominger, F. Deschler, M. Kivala Angew. Chem. Int. Ed. 2024, 10, 63, e202405570
278.	Unveiling the Multi-Electron Acceptor Properties of π-Expanded Pyracylene: Reversible Boat to Chair Conversion Z. Yikun, J. Borstelmann, O. Bertleff, J. Bergner, Z. Wei, C. Neiss, A. Görling, M. Kivala, M. Petrukhina J. Am. Chem. Soc. 2024, 10, accepted
277.	Indenoannulated Tridecacyclene: An All-Carbon Seven-Stage Redox-Amphoter E. Misselwitz, J. Spengler, F. Rominger, M. Kivala Chem. Eur. J. 2024, 10, e202400696
276.	Comparative Study of Silver and Gold Source/Drain Contacts for Organic Thin-Film Transistors with Low Contact Resistance T. Wollandt, F. Letzkus, J. N. Burghartz, H. Klauk Adv. Electron. Mater. 2024, 10, 2300841
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
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 J. Phys. Chem. C,128 (2024) 14399-14406.
273.	Determination of Energetic Positions of Electronic States and the Exciton Dynamics in a pi-Expanded N-Heterotriangulene Derivative Adsorbed on Au(111) Jakob Steidel, Ina Michalsky, Mohsen Ajdari, Milan Kivala, and Petra Tegeder Phys. Chem. Chem. Phys. (communication), 26, (2024) 16454-16458
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.
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
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.
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.
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.
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.
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.
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
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.
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.
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.
261.	Stabilization of Acenes: "Geländer"-Pentacenes P. Ludwig, F. Rominger, J. Freudenberg, U. H. F. Bunz Angew. Chem. Int. Ed. 2024, 63, Accepted Article.
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.

2023

Table

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
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
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
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
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
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
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.
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.
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.
249.	Cavity Jahn-Teller polaritons in molecules Krishna R. Nandipati, Oriol Vendrell Phys. Rev. A 107, L061101, 2023
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
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
246.	Synthesis of a Benzotrisazulene via Trioxobenzotrisazulene T. Kirschbaum, F. Rominger, M. Mastalerz* 2023, Chem. Eur. J. 2023, e202301470
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. 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.
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.
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*
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.
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)
239.	The inverted singlet-triplet gap: a vanishing myth? A Dreuw, MT Hoffmann Frontiers in Chemistry 11, 1239604 (2023)
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)
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)
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
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.
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.
233.	Etheno-bridged Azaacene Spiro Dimers L. Ahrens, F. Rominger, J. Freudenberg, U. H. F. Bunz Chem. Eur. J. 2023, 29, e202301018.
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.
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
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.
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.
228.	High-Resolution Lithography for High-Frequency Organic Thin-Film Transistors U. Zschieschang, H. Klauk, J. W. Borchert Adv. Mater. Technologies 2023, 8, 2201888.
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.
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.
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.
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..
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.
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.
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
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
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.

2022

Table

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.
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.
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.
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.
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.
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.
212.	Switching Behavior of Dip-Coated Organic Ferroelectric Trialkylbenzene-1,3,5-tricarboxamide (BTA) Andrey A. Butkevich, Martijn Kemerink Advanced Materials Technologies 2022
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.

2021

Table

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.
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.
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.
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.
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.
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.
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
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
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.
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.
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.
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.
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.
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
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
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.
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.
157.	Diazapentacenes from Quinacridones T. Wiesner, L. Ahrens, F. Rominger, J. Freudenberg, U. H. F. Bunz Chem. Eur. J. 2021, 4553-4556
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
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.

2020

Table

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.
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.
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
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
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.
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.
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
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.
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.
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.
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.
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
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.
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.
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.

2019

Table

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
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.
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.
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
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.
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).
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).
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.
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.
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.
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.
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.

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