Graduiertenkolleg 2112


:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   2022   :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

F. Hirsch, I. Fischer, S. Bakels, AM Rijs
Gas-Phase Infrared Spectra of the C7H5 Radical and Its Bimolecular Reaction Products
J. Phys. Chem. A 2022, 126, 16, 2532–2540
DOI: 10.1021/acs.jpca.2c01228

T. Preitschopf, F. Hirsch, A.K. Lemmens, A.M. Rijs, I. Fischer
The gas-phase infrared spectra of the 2-methylallyl radical and its high-temperature reaction products
Phys. Chem. Chem. Phys., 2022, 24, 7682-7690
DOI: 10.1039/d2cp00400c

F. Fantuzzi, Y. Jiao, R.D. Dewhurst, F. Weinhold, H. Braunschweig, B. Engels
Can a Wanzlick-like equilibrium exist between dicoordinate borylenes and diborenes?
Chem. Sci., 2022,13, 5118-5129
DOI: 10.1039/d1sc05988b

A. Hochgesang, S. Biberger, J. Grüne, J. Mohanraj, F.-J. Kahle, V. Dyakonov, A. Köhler, M. Thelakkat
Intricacies and Mechanism of p-Doping Spiro-MeOTAD Using Cu(TFSI)2
Adv. Electron. Mater. 2022, 2200113
DOI: 10.1002/aelm.202200113

D. Schleier, M. Gerlach, D. P. Mukhopadhyay, E. Karaev, D. Schaffner, P. Hemberger, I. Fischer
Ammonia Borane, NH3BH3: A Threshold Photoelectron–Photoion Coincidence Study of a Potential Hydrogen-Storage Material
Chem. Eur. J. 2022, e202201378
DOI: 10.1002/chem.202201378

Z.Wu, F. Dinkelbach, F. Kerner, A. Friedrich, L. Ji, V. Stepanenko, F. Würthner, C.M. Marian, T.B. Marder
Aggregation-Induced Dual Phosphorescence from (o -Bromophenyl)-Bis(2,6-Dimethylphenyl)Borane at Room Temperature
Chem. Eur. J. 2022, 28, e202200525
DOI: 10.1002/chem.202200525

Z. Wu, J.C. Roldao, F. Rauch, A. Friedrich, M. Ferger, F. Würthner, J. Gierschner, T.B. Marder
Pure Boric Acid Does Not Show Room-Temperature Phosphorescence (RTP)
Angew. Chem. Int. Ed. 2022, 61, e202200599; Angew. Chem. 2022, 134, e202200599
DOI: 10.1002/anie.202200599

L. Ji, S. Riese, A. Schmiedel, M, Holzapfel, M, Fest, J. Nitsch, B.F.E. Curchod, A. Friedrich, L. Wu, H.H. Al Mamari, S. Hammer, J. Pflaum, M.A. Fox, D.J. Tozer, M. Finze, C. Lambert, T.B. Marder
Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane
Chem. Sci., 2022, 13, 5205-5219
DOI: 10.1039/d1sc06867a

A. Privitera, J. Grüne, A. Karki, W.K. Myers, V. Dyakonov, T.-Q. Nguyen, M.K. Riede, R.H. Friend, A. Sperlich, A.J. Gillett
Geminate and Nongeminate Pathways for Triplet Exciton Formation in Organic Solar Cells
Adv. Energy Mater. 2022, 12, 2103944
DOI: 10.1002/aenm.202103944

C. T. Matthaei, D. P. Mukhopadhyay, A. Röder, L. Poisson, I. Fischer
Photodissociation of the trichloromethyl radical: photofragment imaging and femtosecond photoelectron spectroscopy
Phys. Chem. Chem. Phys., 2022, 24, 928-940
DOI: 10.1039/d1cp04084g

:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   2021   :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

D. Schleier, D. Schaffner, M. Gerlach, P. Hemberger, I. Fischer
Threshold photoelectron spectroscopy of iminoborane, HBNH
Phys. Chem. Chem. Phys., 2022, 24, 20-24
DOI: 10.1039/d1cp04899f

A. Sperlich, M. Auth, V. Dyakonov
Charge Transfer in Ternary Solar Cells Employing Two Fullerene Derivatives: Where do Electrons Go?
Isr. J. Chem., 2021, 0021-2148
DOI: 10.1002/ijch.202100064

A. B. Skov, L. M. Folkmann, A. E. Boguslavskiy, A. Röder, R. Lausten, A. Stolow, M. S. Johnson, M. Pittelkow, O. J. Nielsen, T. I. Sølling, T. Hansen
The Sulfolene Protecting Group: Observation of a Direct Photoinitiated Cheletropic Ring Opening
ChemPhotoChem 2021, 5, 863-870
DOI: 10.1002/cptc.202100048

X. Jia, J. Nitsch, Z. Wu, A. Friedrich, J. Krebs, I. Krummenacher, F. Fantuzzi, H. Braunschweig, M. Moos, C. Lambert, . Engels, T. B. Marder
One- and two-electron reduction of triarylborane-based helical donor–acceptor compounds
Chem. Sci. 2021,12, 11864-11872
DOI: 10.1039/d1sc02409d

J. Grüne, V. Dyakonov, A. Sperlich
Detecting triplet states in opto-electronic and photovoltaic materials and devices by transient optically detected magnetic resonance
Mater. Horiz. 2021, 8, 2569-2575
DOI: 10.1039/d1mh00999k

S. M. Berger, J. Rühe, J. Schwarzmann, A. Phillipps, A. Richard, M.s Ferger, I. Krummenacher, L. Tumir, Ž. Ban, I. Crnolatac, D. Majhen, I. Barišić, I. Piantanida, D. Schleier, S. Griesbeck, A. Friedrich, H. Braunschweig, T. B. Marder
Bithiophene-Cored, mono-, bis-, and tris-(Trimethylammonium)-Substituted, bis-Triarylborane Chromophores: Effect of the Number and Position of Charges on Cell Imaging and DNA/RNA Sensing
Chem. Eur. J. 2021, 27, 14057
DOI: 10.1002/chem.202102308

L. Bosse, B. P. Mant, D. Schleier, M. Gerlach, I. Fischer, A. Krueger, P. Hemberger, G. Worth
Threshold Photoelectron Spectrum of Cyclobutadiene: Comparison with Time-Dependent Wavepacket Simulations
J. Phys. Chem. Lett. 2021, 12, 29, 6901–6906
DOI: 10.1021/acs.jpclett.1c01848

S. M. Berger, T. B. Marder
Applications of triarylborane materials in cell imaging and sensing of bio-relevant molecules such as DNA, RNA, and proteins
Mater. Horiz., 2022,9, 112-120
DOI: 10.1039/d1mh00696g

L. Ress, D. Kaiser, J. Grüne, M. Gerlach, E. Reusch, T. Brixner, A. Sperlich, B. Engels, I. Fischer
Femtosecond dynamics of diphenylpropynylidene in ethanol and dichloromethane
Spectrochim. Acta Part A 2021, 254, 119606
DOI: 10.1016/j.saa.2021.119606

M. Ferger, S. M. Berger, F. Rauch, M. Schönitz, J. Rühe, J. Krebs, A. Friedrich, T. B. Marder
Synthesis of Highly Functionalizable Symmetrically and Unsymmetrically Substituted Triarylboranes from Bench-Stable Boron Precursors
Chem. Eur. J. 2021, 27, 9094-9101
DOI: 10.1002/chem.202100632

J. Heitmüller, K. Eckstein, R. Renner, M. Stolte, T. Hertel, F. Würthner, T. Brixner
Coherent two-dimensional electronic spectroelectrochemistry
Spectrochim. Acta Part A 2021, 253, 119567
DOI: 10.1016/j.saa.2021.119567

C. T. Matthaei, D. P. Mukhopadhyay, I. Fischer
Photodissociation of Benzoyl Chloride: A Velocity Map Imaging Study Using VUV Detection of Chlorine Atoms
J. Phys. Chem. A 2021, 125, 14, 2816–2825
DOI: 10.1021/acs.jpca.0c11236

S. M. Berger, M. Ferger, T. B. Marder
Synthetic Approaches to Triarylboranes from 1885 to 2020
Chem. Eur. J.  2021, 27, 7043
DOI: 10.1002/chem.202005302  

R. Rausch, A.-M. Krause, I. Krummenacher, H. Braunschweig, F. Würthner
Nitronyl Nitroxide Bifunctionalized Electron-Poor Chromophores: Synthesis of Stable Dye Biradicals by Lewis Acid Promoted Desilylation
J. Org. Chem. 2021, 86, 3, 2447–2457
DOI: 10.1021/acs.joc.0c02613 

K. H. Eckstein, F. Hirsch, R. Martel, T. Hertel
Infrared Study of Charge Carrier Confinement in Doped (6,5) Carbon Nanotubes
J. Phys. Chem. C 2021, 125, 10, 5700–5707
DOI: 10.1021/acs.jpcc.1c00123

A. A. M. H. M. Darghouth, M. E. Casida, X. Zhu, B. Natarajan, H. Su, A. Humeniuk, E. Titov, X. Miao, R. Mitrić
Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction
J. Chem. Phys. 2021, 154, 054102
DOI: 10.1063/5.0024559

G. K. Kole, J. Merz, A. Amar, B. Fontaine, A. Boucekkine, J. Nitsch, S. Lorenzen, A. Friedrich, I. Krummenacher, M. Košćak, H. Braunschweig, I. Piantanida, J.‐F. Halet, K. Müller‐Buschbaum, T. B. Marder
2‐ and 2,7‐Substituted para‐N‐Methylpyridinium Pyrenes: Syntheses, Molecular and Electronic Structures, Photophysical, Electrochemical, and Spectroelectrochemical Properties and Binding to Double‐Stranded (ds) DNA
Chem. Eur. J. 2021, 27, 2837-2853
DOI: 10.1002/chem.202004748

N. Bunzmann, B. Krugmann, S. Weissenseel, L. Kudriashova, K. Ivaniuk, P. Stakhira, V. Cherpak, M. Chapran, G. Grybauskaite‐Kaminskiene, J. V. Grazulevicius, V. Dyakonov, A. Sperlich
Spin‐ and Voltage‐Dependent Emission from Intra‐ and Intermolecular TADF OLEDs
Adv. Electron. Mater. 2021, 7, 2000702
DOI: 10.1002/aelm.202000702 

R. Rausch, M. I. S. Röhr, D. Schmidt, I. Krummenacher, H. Braunschweig, F. Würthner
Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to biradical ground states through (hetero-)aromatic linkers
Chem. Sci. 2021, 12, 793-802
DOI: 10.1039/d0sc05475e

J. He, F. Rauch, A. Friedrich, J. Krebs, I. Krummenacher, R. Bertermann, J. Nitsch, H. Braunschweig, M. Finze, T.B. Marder
Phenylpyridyl‐Fused Boroles: A Unique Coordination Mode and Weak B−N Coordination‐Induced Dual Fluorescence
Angew. Chem. Int. Ed. 2021, 60, 4833-4840
DOI: 10.1002/anie.202013692

J. He, F. Rauch, M. Finze, T.B. Marder
(Hetero)arene-fused boroles: a broad spectrum of applications
Chem. Sci. 2021, 12, 128-147
DOI: 10.1039/d0sc05676f 

:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   2020   :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

J. He, F. Rauch, I. Krummenacher, H. Braunschweig, M. Finze, T. B. Marder
Two derivatives of phenylpyridyl-fused boroles with contrasting electronic properties: decreasing and enhancing the electron accepting ability
Dalton Trans. 2021, 50, 355-361
DOI: 10.1039/d0dt03619f

S. Hammer, C. Zeiser, M. Deutsch, B. Engels, K. Broch, J. Pflaum
Spatial Anisotropy of Charge Transfer at Perfluoropentacene–Pentacene (001) Single-Crystal Interfaces and its Relevance for Thin Film Devices
ACS Appl. Mater. Interfaces 2020, 12, 47, 53547–53556
DOI: 10.1021/acsami.0c17152 

J. Maier, M. Deutsch, J. Merz, Q. Ye, O. Diamond, M.‐T. Schilling, A. Friedrich, B. Engels, T.B. Marder
Highly Conjugated π‐Systems Arising from Cannibalistic Hexadehydro‐Diels–Alder Couplings: Cleavage of C−C Single and Triple Bonds
Chem. Eur. J. 2020, 26, 15989-16000
DOI: 10.1002/chem.202002511

J. Süß, V. Engel
Exciton–exciton annihilation in a molecular trimer: Wave packet dynamics and 2D spectroscopy
J. Chem. Phys. 2020, 153, 164310
DOI: 10.1063/5.0027837

Y. Tian, X. Guo, I. Krummenacher, Z. Wu, J. Nitsch, H. Braunschweig, U. Radius, and T. B. Marder
Visible-Light-Induced Ni-Catalyzed Radical Borylation of Chloroarenes
J. Am. Chem. Soc. 2020, 142, 42, 18231–18242
DOI: 10.1021/jacs.0c08834 

X. Tang, X. Lin, G. A. Garcia, J. Loison, C. Fittschen, A. Röder, D. Schleier, X. Gu, W. Zhang, L. Nahon
Threshold photoelectron spectroscopy of the HO2 radical
J. Chem. Phys. 2020, 153, 124306
DOI: 10.1063/5.0022410 

J. M. Rotter, R. Guntermann, M. Auth, A. Mähringer, A. Sperlich, V. Dyakonov, D. D. Medina, T. Bein
Highly conducting Wurster-type twisted covalent organic frameworks
Chem. Sci. 2020, 11, 12843-12853
DOI: 10.1039/d0sc03909h

J. Grüne, N. Bunzmann, M. Meinecke, V. Dyakonov, A. Sperlich
Kinetic Modeling of Transient Electroluminescence Reveals TTA as an Efficiency-Limiting Process in Exciplex-Based TADF OLEDs
J. Phys. Chem. C 2020, 124, 25667–25674
DOI: 10.1021/acs.jpcc.0c06528

X. Ma, J. Maier, M. Wenzel, A. Friedrich, A. Steffen, T. B. Marder, R. Mitric, T. Brixner
Direct observation of o-benzyne formation in photochemical hexadehydro-Diels–Alder (hv-HDDA) reactions
Chem. Sci., 2020, 11, 9198-9208
DOI: 10.1039/d0sc03184d

U. Müller, L. Roos, M. Frank, M. Deutsch, S. Hammer, M. Krumrein, A. Friedrich, T. B. Marder, B. Engels, A. Krueger, J. Pflaum
Role of Intermolecular Interactions in the Excited-State Photophysics of Tetracene and 2,2′-Ditetracene
J. Phys. Chem. C 2020, 124, 19435–19446
DOI: 10.1021/acs.jpcc.0c04066

N. Bunzmann, S. Weissenseel, L. Kudriashova, J. Gruene, B. Krugmann, J. Vidas Grazulevicius, A.Sperlich, V. Dyakonov
Optically and electrically excited intermediate electronic states in donor:acceptor based OLEDs
Mater. Horiz., 2020, 7, 1126-1137
DOI: 10.1039/c9mh01475f

A. Opitz, C. Peter, B. Wegner, H.S.S. R. Matte, A. Röttger, T. Florian, X. Xu, P. Beyer, L. Grubert, S. Hecht, V. Belova, A. Hinderhofer, F. Schreiber, C. Kasper, J. Pflaum, Y. Zhang, S. Barlow, S. R. Marder, N. Koch
Ordered Donor-Acceptor Complex Formation and Electron Transfer in Co-deposited Films of Structurally Dissimilar Molecules
J. Phys. Chem. C 2020, 124, 11023–11031
DOI: 10.1021/acs.jpcc.0c02465

F. Hirsch, K. Pachner, I. Fischer, K. Issler, J. Petersen, R. Mitric, S. Bakels, A. M. Rijs
Do Xylylenes Isomerize in Pyrolysis?
ChemPhysChem 2020, 21, 1515-1518
DOI: 10.1002/cphc.202000317

Z. Wu, J. Nitsch, J. Schuster, A. Friedrich, K. Edkins, M. Loebnitz, F. Dinkelbach, V. Stepanenko, F. Würthner, C. M. Marian, L. Ji, T. B. Marder
Persistent Room Temperature Phosphorescence from Triarylboranes: A Combined Experimental and Theoretical Study
Angew. Chem. Int. Ed. 2020, 59, 17137-17144
DOI: 10.1002/anie.202007610

D. P. Mukhopadhyay, D. Schleier, S. Wirsing, J. Ramler, D. Kaiser, E. Reusch, P. Hemberger, T. Preitschopf, I. Krummenacher, B. Engels, I. Fischer, C. Lichtenberg
Methylbismuth: an organometallic bismuthinidene biradical
Chem. Sci. 2020, 11, 7562-7568
DOI: 10.1039/d0sc02410d

H. Belaidi, F. Rauch, Z. Zhang, C. Latouche, A. Boucekkine, T. B. Marder, J.‐F. Halet
Insights into the Optical Properties of Triarylboranes with Strongly Electron-Accepting Bis(fluoromesityl)boryl Groups: when Theory Meets Experiment
ChemPhotochem 2020, 4, 173
DOI: 10.1002/cptc.201900256

:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   2019   :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

K. H. Eckstein, F. Oberndorfer, M. M. Achsnich, F. Schöppler, T. Hertel
Quantifying Doping Levels in Carbon Nanotubes by Optical Spectroscopy
J. Phys. Chem. C 2019, 123, 30001
DOI: 10.1021/acs.jpcc.9b08663

J. O. Lindner, M. I. S. Röhr
Metadynamics for automatic sampling of quantum property manifolds: exploration of molecular biradicality landscapes
Phys. Chem. Chem. Phys. 2019, 21, 24716
DOI: 10.1039/c9cp05182a

J. Merz, M. Dietz, Y. Vonhausen, F. Wöber, A. Friedrich, D. Sieh, I. Krummenacher, H. Braunschweig, M. Moos, M. Holzapfel, C. Lambert, T. B. Marder
Synthesis, Photophysical and Electronic Properties of New Red-to-NIR Emitting Donor-Acceptor Pyrene Derivatives
Chem. Eur. J. 2019, 26, 438
DOI: 10.1002/chem.201904219

Y. Hattori, E. Michail, A. Schmiedel, M. Moos, M. Holzapfel, I. Krummenacher, H. Braunschweig, U. Müller, J. Pflaum, C. Lambert
Luminescent Mono-, Di-, and Triradicals: Bridging Polychlorinated Triarylmethyl Radicals by Triarylamines and Triarylboranes
Chem. Eur. J. 2019, 25, 15463
DOI: 10.1002/chem.201903007

S. Wirsing, M. Hänsel, V. Belova, F. Schreiber, K. Broch, B. Engels, P. Tegeder
Excited-State Dynamics in Perylene-Based Organic Semiconductor Thin Films: Theory Meets Experiment
J. Phys. Chem. C 2019, 123, 27561
DOI: 10.1021/acs.jpcc.9b07511

S. Hammer, T. Ferschke, GV. Eyb, J. Pflaum
Phase transition induced spectral tuning of dual luminescent crystalline zinc-phthalocyanine thin films and OLEDs
Appl. Phys. Lett. 2019, 115, 263303
DOI: 10.1063/1.5132698

D. Schleier, E. Reusch, L. Lummel, P. Hemberger, I. Fischer
Threshold photoelectron spectroscopy of IO and HOI
ChemPhysChem 2019, 20, 2413
DOI: 10.1002/cphc.201900813

A. Röder, J. Petersen, K. Issler, I. Fischer, R. Mitric, L. Poisson
Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals, and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations
J. Phys. Chem. A, 2019, 123, 10643
DOI: 10.1021/acs.jpca.9b06346

P. M. Burrezo, W. D. Zeng, M. Moos, M. Holzapfel, S. Canola, F. Negri, C. Rovira, J. Veciana, H. Phan, J. S. Wu, C. Lambert, J. Casado
Perylene p-Bridges Equally Delocalize Anions and Cations: Proportioned Quinoidal and Aromatic Content
Angew. Chem. Int. Ed. 2019, 58, 14467
DOI: 10.1002/anie.201905657

J. He, F. Rauch, A. Friedrich, S. Sieh, T. Ribbeck, I. Krummenachaer, H. Braunschweig, M. Finze, T. B. Marder
N-Heterocyclic Olefins as Electron Donors in Combination with Triarylborane Acceptors: Synthesis, Optical and Electronic Properties of D-p-A Compounds
Chem. Eur. J., 2019, 25, 13777
DOI: 10.1002/chem.201903118

S. Mueller, J. Lüttig, P. Malý, L. Ji, A. Dreuw, M. Moos, C. Lambert, U. Bunz, T. B. Marder, J. Han, T. Brixner
Rapid Multiple-quantum Three-dimensional Fluorescence Spectroscopy Disentangles Quantum Pathways
Nature Comm. 2019, 10, 4735
DOI: 10.1038/s41467-019-12602-x

X. Q. Jia, J. Nitsch, L. Ji, Z. Wu, A. Friedrich, F. Kerner, M. Moos, C. Lambert, T. B. Marder
Triarylborane-Based Helical Donor-Acceptor Compounds: Synthesis, Photophysical, and Electronic Properties
Chem. Eur. J. 2019, 46, 10845  
DOI: 10.1002/chem.201902258

L. Ji, S. Hahn, P. Biegger, H. Reiss, J. Han, A. Friedrich, I. Krummenacher, H. Braun-schweig, M. Moos, J. Freudenberg, C. Lambert, A. Dreuw, T.B. Marder, U.H.F. Bunz
Mono- and Dianion of a Bis(benzobuta)tetraazapentacene Derivative
Chem. Eur. J. 2019, 25, 9840 
DOI: 10.1002/chem.201901982

S. Griesbeck, M. Ferger, C. Czernetzi, C.G.  Wang, R. Bertermann, A. Friedrich, M. Haehnel, D. Sieh, M. Taki, S. Yamaguchi, T. B. Marder
Optimization of Aqueous Stability versus pi-Conjugation in Tetracationic Bis(triarylborane) Chromophores: Applications in Live-Cell Fluorescence Imaging,
Chem. Eur. J. 2019, 25, 7679  
DOI: 10.1002/chem.201900723

M. Flock, L. Bosse, D. Kaiser, B. Engels, I. Fischer
A time-resolved photoelectron imaging study on isolated tolane: observation of the biradicalic 1Au state
Phys. Chem. Chem. Phys. 2019, 21, 13157  
DOI: 10.1039/c9cp02222h

S. Griesbeck, E. Michail, F. Rauch, H. Ogasawara, C. Wang, Y. Sato, R. Edkins, Z. Zhang, M. Taki, C. Lambert, S. Yamaguchi, T. B. Marder
The effect of branching one- and two-photon absorption, cell viability and localization of cationic triarylborane chromophores with dipolar vs. octopular charge distributions for cellular imaging
Chem. Eur. J. 2019, 25, 13164
DOI: 10.1002/chem.201902461

M. Hailmann, B. Hupp, A. Himmelspach, F. Keppner, P. T. Hennig, R. Bertermann, A. Steffen, M. Finze
Carba-closo-dodecaboranylethynyl ligands facilitating luminescent reversed charge-transfer excited states in gold/silver complexes
Chem. Comm 2019, 5, 9351       
DOI: 10.1039/c9cc05060d0

A. Liske, L. Wallbaum, T. Holze, J. Foller, M. Gernert, B. Hupp, C. Ganter, C. M. Marian, A. Steffen
Cu-F Interactions between Cationic Linear N-Heterocyclic Carbene Copper(I) Pyridine Complexes and Their Counterions Greatly Enhance Blue Luminescence Efficiency
Inorg. Chem. 2019, 58, 5433   
DOI: 10.1021/acs.inorgchem.9b00337

Z. Gouid, A. Röder, B. K. Cunha de Miranda, M.-A. Gaveau, M. Briant, B. Soep, J.–M. Mestdagh, M. Hochlaf, L. Poisson
Energetics and ionization dynamics of two diarylketone molecules: benzophenone and fluorenone
Phys. Chem. Chem. Phys. 2019, 21, 14453
DOI: 10.1039/c9cp02385b

T. Sick, J. M. Rotter, S. Reuter, S. Kandambeth, N. N. Bach, M. Doblinger, J. Merz, T. Clark, T.B. Marder, T. Bein, D. D. Medina
Switching on and off Interlayer Correlations and Porosity in 2D Covalent Organic Frameworks
J. Am. Chem. Soc. 2019, 141, 12570  
DOI: 10.1021/jacs.9b02800

J. O. Lindner, K. Sultangaleeva, M. I. S. Röhr, R. Mitric
metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics
J. Chem. Theory Comput. 2019, 15, 3450  
DOI: 10.1021/acs.jctc.9b00029

J. Merz, A. Steffen, J. Nitsch, J Fink, C. B. Schurger, A. Friedrich, I. Krummenacher, H. Braunschweig, M. Moos, D. Mims, C. Lambert, T. B. Marder
Synthesis, photophysical and electronic properties of tetra-donor- or acceptor-substituted orthoperylenes displaying four reversible oxidations or reductions
Chem. Sci. 2019, 10, 7516  
DOI: 10.1039/c9sc02420d

Griesbeck S.; Michail E.; Wang C.; Ogasawara H.; Lorenzen S.; Gerstner L.;  Zang T.; Nitsch J.; Sato Y.; Bertermann R.; Taki M; Lambert C.; Yamaguchi S.; Marder T.B.
Tuning the p-Bridge of Quadrupolar Triarylborane Chromophores for One- and Two-Photon Excited Fluorescence Imaging of Lysosomes in Live Cells,
Chem. Sci. 2019, 10, 5405
DOI: 10.1039/C9SC00793H

Ramler J.; Poater J.; Hirsch F.; Ritschel B.; Fischer I.; Bickelhaupt F. M.; Lichtenberg C.
Carbon monoxide insertion at a heavy p-block element: unprecedented formation of a cationic bismuth carbamoyl
Chem. Sci. 2019, 10, 4169 
DOI: 10.1039/c9sc00278b

Smit B.; Hüwe F.; Payne N.; Olaoye O.; Bauer I.; Pflaum J.; Schwoerer M.; Schwoerer H.
Ultrafast Pathways of the Photoinduced Insulator–Metal Transition in a Low‐Dimensional Organic Conductor
Adv. Mater.  2019, 31, 1900652
DOI: 10.1002/adma.201900652

Stennett T. E.; Bissinger P.; Griesbeck S.; Ullrich S.; Krummenacher I.; Auth M.; Sperlich A.; Stolte M.; Radacki K.; Yao C.-J.; Würthner F. ; Steffen A.; Marder T. B.; Braunschweig H.
Near-Infrared Quadrupolar Chromophores Combining Three-Coordinate Boron-Based Superdonor and Superacceptor Units
Angew. Chem. Int. Ed. 2019, 58, 6449 
DOI: 10.1002/ange.201900889

Légaré M.A.; Rang M.; Bélanger-Chabot G.; Schweizer J. I.; Krummenacher I.; Bertermann R.; Arrowsmith M.; Holthausen M. C.; Braunschweig H.
The reductive coupling of dinitrogen
Science  2019, 363, 1329-1332
DOI: 10.1126/science.aav9593
Vogt M.; Buschmann R.; Toksabay S.; Schmitt M.; Schwab M.; Bode M.; Krueger A.
Self-Assembly and Electronic Structure of Tribenzotriquinacenes on Ag(111)
J. Phys. Chem. C 2019,  123, 9, 5469-5478 
DOI: 10.1021/acs.jpcc.8b11375
Gasparini N.; Kahmann S.;, Salvador M.; Perea J. D.; Sperlich A.; Baumann A.; Li N.; Rechberger S.; Spiecker E.; Dyakonov V.; Portale G.; Loi M. A.; Brabec C.J.; Ameri T.
Favorable mixing thermodynamics in ternary polymer blends for realizing high efficiency plastic solar cells
Adv. Ener. Mat. 2019, 9, 1803394 
DOI: 10.1002/aenm.201803394
Meier, M. ; Ji, L.; Nitsch, J.; Krummenacher, I.; Deissenberger, A.; Auerhammer, D.; Schaefer, M.; Marder, T.B.; Braunschweig, H.
Preparation and Characterization of a pi-Conjugated Donor-Acceptor System Containing the Strongly Electron-Accepting Tetraphenylborolyl Unit
Chem. Eur. J. 2019, 25,  4707-4712 
DOI: 10.1002/chem.201805454

Reusch E.; Kaiser D.; Schleier D.; Buschmann R.; Krueger A.; Hermann T.; Engels B.; Fischer I.; Hemberger P.
Pentadiynylidene and Its Methyl-Substituted Derivates: Threshold Photoelectron Spectroscopy of R1-C5-R2 Triplet Carbon Chains
J. Phys. Chem. A 2019, 123, 2008-2017
DOI: 10.1021/acs.jpca.8b12244
Riese S.; Mungenast L.; Schmiedel A.; Holzapfel M.; Lukzen N. N.; Steiner U. E.; Lambert C.
Nanoviscosity effect on the spin chemistry of an electron donor/Pt-complex /electron acceptor triad - classical and quantum kinetics interpretation
Mol. Phys. 2019, 117, 2632
DOI: 10.1080/00268976.2018.1511867

Deissenberger, A.; Welz, E.; Drescher, R.; Krummenacher, I.; Dewhurst, R.D.; Engels, B.; Braunschweig, H.
A New Class of Neutral Boron‐Based Diradicals Spanned by a Two-Carbon Bridge
Angew. Chem. Int. Ed. 2019, 58, 1842
DOI: 10.1002/ange.201813335

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

Issler, K.; Röder, A.; Hirsch, F.; Poisson, L.; Fischer, I.; Mitric, R.; Petersen, J.
Excited state dynamics and time-resolved photoelectron spectroscopy of paraxylylene
Faraday Discuss. 2018, 212, 83-100
DOI: 10.1039/c8fd00083b

Hirsch, F.; Reusch, E.; Constantinidis, P.; Fischer, I.; Bakels, S.; Rijs, A.M.; Hemberger, P.
Self-Reaction of ortho-Benzyne at High Temperatures Investigated by Infrared and Photoelectron Spectroscopy
J. Phys. Chem. A 2018, 122, 9563−9571
DOI: 10.1021/acs.jpca.8b09640

Coudert, L. H. Gans, B.; Holzmeier, F.; Loison, J.-C.; Garcia, G. A.; Alcaraz, C.; Lopes, A.; Röder, A.
Experimental and theoretical threshold photoelectron spectra of methylene
J. Chem. Phys. 2018, 149, 224304 
DOI: 10.1063/1.5062834

Schafer, J.Holzapfel, M.; Schmiedel, A.; Steiner, U.E.; Lambert, C.
Fine tuning of electron transfer and spin chemistry parameters in triarylamine-bridge-naphthalene diimide dyads by bridge substituents
Phys. Chem. Chem. Phys. 2018, 20,  27093-27104
DOI: 10.1039/c8cp04910f

Welz, E.;  Böhnke, J.; Dewhurst, R.D.; Braunschweig, H.; Engels, B.
Unravelling the Dramatic Electrostructural Differences Between N-Heterocyclic Carbene- and Cyclic (Alkyl)(amino)carbene-Stabilized Low-Valent Main Group Species
J. Am. Chem. Soc. 2018, 140, 12580−12591

DOI: 10.1021/jacs.8b07644

Hupp, B. ; Nitsch, J.; Schmitt, T.; Bertermann, R.; Edkins, K.; Hirsch, F. ; Fischer, I.; Auth, M.; Sperlich, A.; Steffen, A.
Stimulus-Triggered Formation of an Anion-Cation Exciplex in Copper(I) Complexes as a Mechanism for Mechanochromic Phosphorescence
Angew. Chem. Int. Ed. 2018, 57, 13671-13675    
DOI: 10.1002/anie.201807768

Riese, S.; Holzapfel, M.; Schmiedel, A.; Gert, I.; Schmidt, D.; Würthner, F.; Lambert, C.
Photoinduced Dynamics of Bis-dipyrrinato-palladium(II) and Porphodimethenato-palladium(II) Complexes: Governing Near Infrared Phosphorescence by Structural Restriction
Inorg. Chem. 2018, 57, 12480
DOI: 10.1021/acs.inorgchem.8b00974

Roy, D. K.; Krummenacher, I.; Stennett, TE.; Lenczyk, C.; Thiess, T.; Welz, E.; Engels, B.; Braunschweig, H.
Selective one- and two-electron reductions of a haloborane enabled by a pi-withdrawing carbene ligand
Chem. Comm. 2018, 54, 9015
doi: 10.1039/c8cc03433h

Welz, E.; Böhnke, J.;  Dewhurst, R. D. ; Braunschweig, H. Engels, B.
Unravelling the Dramatic Electrostructural Differences Between N‐Heterocyclic Carbene- and Cyclic (Alkyl)(amino)carbene-Stabilized Low-Valent Main Group Species
J. Am. Chem. Soc. 2018, 140, 12580

Seufert, J; Welz, E; Krummenacher, I; Paprocki, V; Böhnke, J; Hagspiel, S; Dewhurst, RD; Tacke, R; Engels, B; Braunschweig, H.
Isolation and Characterization of Crystalline, Neutral Diborane(4) Radicals
Angew. Chem.-Int. Ed. 2018, 57, 10752  
doi: 10.1002/anie.201804048

Schleier D.; Humeniuk A.; Reusch E.; Holzmeier F.; Nunez-Reyes D.; Alcaraz C.; Garcia G. A.; Loison J.-C.; Fischer I. , Mitric R.
Diborene: Generation and Photoelectron Spectroscopy of an Inorganic Biradical.
J. Phys. Chem. Lett., 2018, 9, 5921-5925

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Eckstein K.; Hartleb H.; Achsnich M.; Schöppler.; Hertel T.
Localized Charges Control Exciton Energetics and Energy Dissipation in Doped Carbon Nanotubes
ACS Nano, 2017,  11, 10, 10401-10408

Hupp, B.; Schiller, C.; Lenczyk, C.; Stanoppi, M.; Edkins, K.; Lorbach, A.; Steffen, A.
Synthesis, Structures, and Photophysical Properties of a Series of Rare Near-IR Emitting Copper(I) Complexes
J. Am. Chem. Soc. 2017, 56 (15),  8996–9008

Hailmann, M.; Wolf N.; Renner R.; Hupp, B.; Steffen, A.; Finze, M.
Silver(I) Clusters with Carba-closo-dodecaboranylethynyl Ligands: Synthesis, Structure, and Phosphorescence
Chem. Eur. J. 2017, 23, 11684–11693

Brückner, C.; Engels, B.
Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps
Chemical Physics 2017, 482, 319-338

Brückner, C.; Würthner, F.; Meerholz, K.; Engels, B.
Structure-Property Relationships from Atomistic Multiscale Simulations of the Relevant Processes in Organic Solar Cells. I. Thermodynamic Aspects
Journal of Physical Chemistry C 2017, 121, 4-25

Brückner, C.; Würthner, F.; Meerholz, K.; Engels, B.
Atomistic Approach To Simulate Processes Relevant for the Efficiencies of Organic Solar Cells as a Function of Molecular Properties. II. Kinetic Aspects
Journal of Physical Chemistry C 2017, 121, 26-51

Burrezo, P. M.; Lin, N. T.; Nakabayashi, K.; Ohkoshi, S.; Calzado, E. M.; Boj, P. G.; Garcia, M. A. D.; Franco, C.; Rovira, C.; Veciana, J.; Moos, M.; Lambert, C.; Navarrete, J. T. L.; Tsuji, H.; Nakamura, E.; Casado, J.
Bis(aminoaryl) Carbon-Bridged Oligo(phenylenevinylene)s Expand the Limits of Electronic Couplings
Angewandte Chemie-International Edition 2017, 56, 2898-2902

Gans, B.; Garcia, G. A.; Holzmeier, F.; Kruger, J.; Röder, A.; Lopes, A.; Fittschen, C.; Loison, J. C.; Alcaraz, C.
Communication: On the first ionization threshold of the C2H radical
Journal of Chemical Physics 2017, 146

Gernert, M.; Muller, U.; Haehnel, M.; Pflaum, J.; Steffen, A.
A Cyclic Alkyl(amino)carbene as Two-Atom π-Chromophore Leading to the First Phosphorescent Linear Cu-I Complexes
Chemistry - A European Journal 2017, 23, 2206-2216

Hobbollahi, E.; List, M.; Hupp, B.; Mohr, F.; Berger, R. J. F.; Steffen, A.; Monkowius, U.
Highly efficient cold-white light emission in a [Au2CuCl2(P∩N)2]PF6 type salt
Dalton Transactions 2017, 46, 3438-3442

Ji, L.; Griesbeck, S.; Marder, T. B.
Recent developments in and perspectives on three-coordinate boron materials: a bright future
Chemical Science 2017, 8, 846-863

Lukzen, N. N.; Klein, J. H.; Lambert, C.; Steiner, U. E.
The Quantum Dynamical Basis of a Classical Kinetic Scheme Describing Coherent and Incoherent Regimes of Radical Pair Recombination
Zeitschrift Fuer Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 2017, 231, 197-223

Röder, A.; Humeniuk, A.; Giegerich, J.; Fischer, I.; Poisson, L.; Mitric, R.
Femtosecond time-resolved photoelectron spectroscopy of the benzyl radical
Physical Chemistry Chemical Physics 2017, 19, 12365-12374

Röder, A.; Issler, K.; Poisson, L.; Humeniuk, A.; Wohlgemuth, M.; Comte, M.; Lepetit, F.; Fischer, I.; Mitric, R.; Petersen, J.
Femtosecond dynamics of the 2-methylallyl radical: A computational and experimental study
Journal of Chemical Physics 2017, 147

Schmitt, H. C.; Flock, M.; Welz, E.; Engels, B.; Schneider, H.; Radius, U.; Fischer, I.
Electronic Structure and Excited-State Dynamics of an Arduengo-Type Carbene and its Imidazolone Oxidation Product
Chemistry - A European Journal 2017, 23, 3084-3090

Seifert, S.; Schmidt, D.; Shoyama, K.; Würthner, F.
Base-Selective Five- versus Six-Membered Ring Annulation in Palladium-Catalyzed C-C Coupling Cascade Reactions: New Access to Electron-Poor Polycyclic Aromatic Dicarboximides
Angewandte Chemie-International Edition 2017, 56, 7595-7600

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:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   2016   :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

Stehr, V.; Fink, R.F.; Deibel, C.; Engels, B.
Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap
J. Comp. Chem  2016, 37, 2146
DOI: 10.1002/jcc.24441

Bellinger, D.; Settels, V.; Liu, W. L.; Fink, R. F.; Engels, B.
Influence of a Polarizable Surrounding on the Electronically Excited States of Aggregated Perylene Materials
Journal of Computational Chemistry 2016, 37, 1601-1610

Brückner, C.; Walter, C.; Engels, B.
Theoretical Investigation of the Interactions Between the π-Systems of Molecular Organic Semiconductors and an Analysis of the Contributions of Repulsion and Electrostatics
International Journal of Quantum Chemistry 2016, 116, 1138-1152

Gans, B.; Holzmeier, F.; Kruger, J.; Falvo, C.; Röder, A.; Lopes, A.; Garcia, G. A.; Fittschen, C.; Loison, J. C.; Alcaraz, C.
Synchrotron-based valence shell photoionization of CH radical
Journal of Chemical Physics 2016, 144

Hailmann, M.; Wolf, N.; Renner, R.; Schafer, T. C.; Hupp, B.; Steffen, A.; Finze, M.
Unprecedented Efficient Structure Controlled Phosphorescence of Silver(I) Clusters Stabilized by Carba-closo-dodecaboranylethynyl Ligands
Angewandte Chemie-International Edition 2016, 55, 10507-10511

Holzmeier, F.; Wagner, I.; Fischer, I.; Bodi, A.; Hemberger, P.
Pyrolysis of 3-Methoxypyridine. Detection and Characterization of the Pyrrolyl Radical by Threshold Photoelectron Spectroscopy
Journal of Physical Chemistry A 2016, 120, 4702-4710

Molitor, S.; Gessner, V. H.
Alkali Metal Carbenoids: A Case of Higher Stability of the Heavier Congeners
Angewandte Chemie-International Edition 2016, 55, 7712-7716

Seifert, S.; Schmidt, D.; Würthner, F.
A cross-coupling-annulation cascade from peri-dibromonaphthalimide to pseudo-rylene bisimides Organic Chemistry Frontiers 2016, 3, 1435-1442

Seifert, S.; Shoyama, K.; Schmidt, D.; Würthner, F.
An Electron-Poor C64 Nanographene by Palladium-Catalyzed Cascade C-C Bond Formation: One-Pot Synthesis and Single-Crystal Structure Analysis
Angewandte Chemie-International Edition 2016, 55, 6390-6395

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:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::   2015   :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

Ji, L.; Edkins, R.M.; Lorbach, A; Krummenacher, I; Bruckner, C.; Eichhorn, A.; Braunschweig, H.; Engels, B.; Low, P.J.; Marder, T.B.
Electron Delocalization in Reduced Forms of 2-(BMes(2))pyrene and 2,7-Bis(BMes(2))pyrene
J. Am. Chem. Soc.,  2015, 137, 6750-6753
DOI: 10.1021/jacs.5b03805

Holzmeier, F.; Lang, M.; Fischer, I.; Hemberger, P.; Garcia, G. A.; Tang, X.; Loison, J. C.
Assignment of high-lying bending mode levels in the threshold photoelectron spectrum of NH2: a comparison between pyrolysis and fluorine-atom abstraction radical sources
Physical Chemistry Chemical Physics 2015, 17, 19507-19514

Klein, J. H.; Schmidt, D.; Steiner, U. E.; Lambert, C.
Complete Monitoring of Coherent and Incoherent Spin Flip Domains in the Recombination of Charge-Separated States of Donor-Iridium Complex-Acceptor Triads
Journal of the American Chemical Society 2015, 137, 11011-11021

Schmidt, D.; Son, M.; Lim, J. M.; Krummenacher, I.; Braunschweig, H.; Kim, D.; Würthner, F. Perylene Bisimide Radicals and Biradicals: Synthesis and Molecular Properties
Angewandte Chemie-International Edition 2015, 54, 13980-13984

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