SFB 1249






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.


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.


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.


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 #


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 201796, 045434.
# DOI:https://doi.org/10.1103/PhysRevB.96.045434


Triisopropylsilylethynyl-Pentacene on Au(111): Adsorption Properties, Electronic Structure and Singlet-Fission Dynamics
A. Stein, F. Maass, and P. Tegeder
J. Phys. Chem. C 2017121, 18075-18083.
# DOI: 10.1021/acs.jpcc.7b06340 #


Adsorbate-mediated relaxation dynamics of hot electrons at metal/organic interfaces
D. Gerbert and P. Tegeder
Phys. Rev. B 201796, 144304.
# DOI: https://doi.org/10.1103/PhysRevB.96.144304 #


Molecular Ion Formation by Photo-Induced Electron Transfer at the Tetracyanoquinodimethane/Au(111) Interface
D. Gerbert and P. Tegeder
J. Phys. Chem. Lett. 20178, 4685-4690.
# DOI: 10.1021/acs.jpclett.7b01897 #   


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. 2017, Accepted Manuscript.


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.


Dibenzohexacene: Stabilization Through Additional Clar Sextets
E. C. Rüdiger, M. Müller, S. Koser, F. Rominger, J. Freudenberg, U. H. F. Bunz
Chem. Eur. J. 2017, Accepted Article.


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 20171 (6), 1700053.


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. 201723, 10543-10550.


Alkyne-Substituted N-Heterophenes
S. Hahn, F. Rominger, S. Koser, O. Tverskoy, A. Dreuw, M. Hodecker, U. H. F. Bunz
Chem. Eur. J. 201723, 8148-8151.


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.


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. 201723, 4415-4421.


(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. 201782, 12492.


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 201782 (12), 1390-1395.

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 #
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 #
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.
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 #
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 20179, 39821-39829.
# DOI: 10.1021/acsami.7b12784 #




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.


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.


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.


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.


Benzopyrano-fused N-heterocyclic Polyaromatics
Sven M. Elbert, Martin Reinschmidt, Kevin Baumgärtner, Frank Rominger, Michael Mastalerz*
Eur. J. Org. Chem. 2018, 532 - 536.


Gulf-Selective Post-Synthetic Functionalization of a Soluble Hexabenzoovalene
Kevin Baumgärtner, Frank Rominger, Michael Mastalerz*
Chem. Eur. J. 2018, 35, 8751-8755.


A Nickel-Salphen Type Complex with  a Heteropicene Backbone
Sven M. Elbert, Frank Rominger, Michael Mastalerz*
ZAAC 2018, 14, 606-610.


Cata-condensed Heteroannulated Coronenes via Selective Bromination of Diarenoperylenes as Key-Step
Xuan Yang, Frank Rominger, Michael Mastalerz*
Org. Lett. 2018, 20, 7270-7273.


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 2018122, 27554-27560.
# DOI: 10.1021/acs.jpcc.8b09606 #

33. 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 2018122, 25555-25564.
# DOI: 10.1021/acs.jpcc.8b08212 #

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. 2018148, 214703.
# DOI: https://aip.scitation.org/doi/10.1063/1.5030094 #    "Editor´s picks"

35. 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 201898, 075410.
# DOI: https://doi.org/10.1103/PhysRevB.98.075410 #

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.


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.

38. 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 #
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 #
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 #
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. C2018122 (26), 4518–14527.
# DOI: 10.1021/acs.jpcc.8b02657 #
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.

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 #


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 #

45. 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.
46. 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.
47. 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.       
48. 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.       
49. 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.
50. "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.
51. 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.
52. 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.       
53. 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.       
54. 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.       

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules
Q. Vuong et. al.
J. Chem. Theory Comput. 2018, 14, 11.


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.

57. 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.



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. 2019141 (22), 8834-8845.


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. 2019150, 164125.
# DOI: dx.doi.org/10.1063/1.5093606 #


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 #


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 201911, 27104-27111.


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. 201910, 1119.

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Letzte Änderung: 15.08.2019
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