2025
The Best of Both Worlds: ΔDFT Describes Multiresonance TADF Emitters with Wave-Function Accuracy at Density-Functional Cost
L. Kunze, A. Hansen, S. Grimme, J.-M. Mewes
J. Phys. Chem. Lett. 16, 4, 1114–1125 (2025).
https://doi.org/10.1021/acs.jpclett.4c03192
Influencing optical and charge transport properties by controlling the molecular interactions of merocyanine thin films
L. Böhner, P. Weitkamp, T. Limböck, N. Gildemeister, D. Fazzi, M. Schiek, R. Bruker, D. Hertel, R. Schäfer, K. Lindfors, K. Meerholz
Org. Chem. Front., Advance Article (2025).
https://doi.org/10.1039/D4QO02088J
An Atomistic Analysis of the Carpet Growth of KCl Across Step Edges on the Ag(111) Surface
A. J. Kny, A. Sweetman, M. Sokolowski
J. Phys. Chem. Lett., 16, 3, 696-702 (2025)
https://doi.org/10.1021/acs.jpclett.4c02809
2024
Chemical interaction and molecular growth of a highly dipolar merocyanine molecule on metal surfaces: A photoelectron spectroscopy study
B. Öcal, P. Weitkamp, K. Meerholz, S. Olthof
Surface Science 754, 122690 (2025).
https://doi.org/10.1016/j.susc.2024.122690
Ultrafast Excitonic Transitions in Enantiopure and Racemic Squaraine Thin Films
R. Bernhardt, L. Rieland, T. Wang, M. F. Schumacher, A. Lützen, M. Schiek, P. H. M. Van Loosdrecht
Aggregate, e698 (2025).
https://doi.org/10.1002/agt2.698
A Semi-Automated Quantum-Mechanical Workflow for the Generation of Molecular Monolayers and Aggregates
J. T. Kohn, S. Grimme, A. Hansen
J. Chem. Phys. 161, 12, 124707 (2024).
https://doi.org/10.1063/5.0230341
Impact of static and dynamic disorder effects on the charge transport properties of merocyanine single crystals
N. Gildemeister, S. Geller, R. Herzhoff, F. Negri, K. Meerholz, D. Fazzi
Mater. Adv. 5, 8475-8489 (2024).
https://doi.org/10.1039/D4MA00669K
From π-Conjugated Rods to Shape-Persistent Rings, Wheels, and Ladders: The Question of Rigidity
S. Höger, J. M. Lupton
Acc. Chem. Res., 57, 17, 2561–2571 (2024).
https://doi.org/10.1021/acs.accounts.4c00383
Quadruple[6]Helicene Featuring Pyrene Core: Unravelling Contorted Aromatic Core with Larger Effective Conjugation
C. Wallerius, O. Erdene-Ochir, E. Van Doeselar, R. Alle, A. T. Nguyen, M. F. Schumacher, A. Lützen, K. Meerholz, S. H. Pun
Precis. Chem. 2, 9, 488-494 (2024).
https://doi.org/10.1021/prechem.4c00038
Understanding Vapor Phase Growth of Hexagonal Boron Nitride
A. Sutorius, R. Weißing, C. Rindtorff Pèrez, T. Fischer, F. Hartl, N. Basu, H. S. Shin, S. Mathur
Nanoscale 16, 15782-15792 (2024).
https://doi.org/10.1039/d4nr02624a
Size-increased all-phenylene molecular spoked wheels - a combined theoretical and experimental approach
P. Krämer, J. Kohn, D. A. Hofmeister, M. Kersten, C. Sterzenbach, A. Gres, A. Hansen, S.-S. Jester, S. Grimme, S. Höger
Angew. Chem. Int. Ed. 36, 46, e202411092 (2024).
https://doi.org/10.1002/anie.202411092
Open-Source Tools for the Fabrication and Characterization of Organic Electronics
J. F. Butscher, S. Kwon, A. Popczyk, M. C. Gather
Adv. Electron. Mater. 2400460 (2024).
https://doi.org/10.1002/aelm.202400460
ΔDFT Predicts Inverted Singlet-Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches
L. Kunze, T. Froitzheim, A. Hansen, S. Grimme, J.-M. Mewes
J. Phys. Chem. Lett. 15, 31, 8065-8077 (2024).
https://doi.org/10.1021/acs.jpclett.4c01649
Synthesis of Hexabenzocoronene-cored Graphdiyne Nanosheets through Dehydrogenative Coupling on Au(111) Surface
L. Wang, Y. Han, M. Xie, X. Li, Q. Chen, Y. Tang, Y. Liu, H. Ge, H. Li,L. Cai, K. Meerholz, H. Zhang, K. Müllen, L. Chi
Angew. Chem. Int. Ed. 63, e202411722 (2024).
https://doi.org/10.1002/anie.202411722
Ultrafast Optical Control of Exciton Diffusion in WSe2/Graphene Heterostructures Revealed by Heterodyne Transient Grating Spectroscopy
L. Rieland, J. Wagner, R. Bernhardt, T. Wang, O. Abdul-Aziz, P. Stein, E. A. A. Pogna, S. Dal Conte, G. Cerullo, H. Hedayat, P. H. M. van Loosdrecht
Nano Lett. 24, 32, 9824-9831 (2024).
https://doi.org/10.1021/acs.nanolett.4c01516
Benchmarking Charge-Transfer Excited States in TADF Emitters: ΔDFT Outperforms TD-DFT for Emission Energies
T. Froitzheim, L. Kunze, S. Grimme, J. M. Herbert, J.-M. Mewes
J. Phys. Chem. A 128, 6324-6335 (2024).
https://doi.org/10.1021/acs.jpca.4c03273
Parametrization of the charge-carrier mobility in organic disordered
semiconductors
S. D. Baranovskii, A. V. Nenashev, D. Hertel, K. Meerholz, F. Gebhard
Phys. Rev. Appl. 22, 014019 (2024).
https://doi.org/10.1103/PhysRevApplied.22.014019
Computation of the Spatial Distribution of Charge-Carrier Density in Disordered Media
A. V. Nenashev, F. Gebhard, K. Meerholz, S. D. Baranovskii
Entropy 26, 356 (2024).
https://doi.org/10.3390/e26050356
High-Brightness Blue Polariton Organic Light-Emitting Diodes
J. Witt, A. Mischok, F. Tenopala Carmona, S. Hillebrandt, J. F. Butscher, M. C. Gather
ASC Photonics 11, 5, 1844-1850 (2024).
https://doi.org/10.1021/acsphotonics.3c01610
A highly stable and efficient organic microcavity polariton laser
J. Witt, A. Mischok, F. Le Roux, M. C. Gather
MRS Communications 14, 184-189 (2024).
https://doi.org/10.1557/s43579-024-00543-6
Wireless magnetoelectrically powered organic light-emitting diodes
J. F. Butscher, S. Hillebrandt, A. Mischok, A. Popczyk, J. H. H. Booth, M. C. Gather
Sci. Adv. 10, eadm7613 (2024).
https://doi.org/10.1126/sciadv.adm7613
Flexible Phenanthracene Nanotubes for Explosive Detection
S. C. Rickert, S.-X. L. Luo, J. Bahr, J. Kohn, M. Xue, A. Hansen, S. Grimme, S.-S. Jester, T. M. Swager, S. Höger
J. Am. Chem. Soc. 146, 5, 2986-2996 (2024).
https://doi.org/10.1021/jacs.3c08131
2023
Strong Light–Matter Interaction of Molecular Aggregates with Two Excitonic Transitions
R. Schäfer, L. Böhner, M. Schiek, D. Hertel, K. Meerholz, K. Lindfors
ACS Photonics 11, 1, 111-120 (2024).
https://doi.org/10.1021/acsphotonics.3c01042
Plasmon mediated coherent population oscillations in molecular aggregates
D. Timmer, M. Gittinger, T. Quenzel, S. Stephan, Y. Zhang, M. F. Schumacher, A. Lützen, M. Silies, S. Tretiak, J.-H. Zhong, A. De Sio & C. Lienau
Nat Commun 14, 8035 (2023).
https://doi.org/10.1038/s41467-023-43578-4
Growth of Hydrogen-Bonded Molecular Aggregates on a Thin Alkali Halide Layer: Quinacridone on KCl/Ag(100)
N. Humberg, Q. Guo, T. Bredow, M. Sokolowski
J. Phys. Chem. C 127, 49, 23814-23826 (2023).
https://doi.org/10.1021/acs.jpcc.3c04402
Orbital-selective chemical functionalization of MoS2 by Fe
N. Ehlen, Y. Falke, B. V. Senkovskiy, T. Knispel, J. Fischer, O. N. Gallego, C. Tresca, M. Buchta, K. P. Shchukin, A. D'Elia, G. Di Santo, L. Petaccia, D. Smirnov, A. Makarova, G. Profeta, T. Michely, and A. Grüneis
Phys. Rev. B 108, 19, 195430 (2023).
https://doi.org/10.1103/PhysRevB.108.195430
Theoretical Study on the Optoelectronic Properties of Merocyanine-Dyes
R. Tomar, L. Bernasconi, D. Fazzi, T. Bredow
J. Phys. Chem. A 127, 46, 9661-9671 (2023).
https://doi.org/10.1021/acs.jpca.3c04226
Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential
J. T. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen
J. Chem. Phys. 159, 144106 (2023).
https://doi.org/10.1063/5.0167484
Orientation distributions of vacuum-deposited organic emitters revealed by single-molecule microscopy
F. Tenopala-Carmona, D. Hertel, S. Hillebrandt, A. Mischok, A. Graf, P. Weitkamp, K. Meerholz, M. C. Gather
Nat Commun 14, 6126 (2023).
https://doi.org/10.1038/s41467-023-41841-2
Modular Bicyclophane-Based Molecular Platforms
D. Kalle, J. Bahr, T. J. Keller, J. B. Kleine Büning, S. Grimme, M. Bursch, S.-S. Jester, S. Höger
Chem. Eur. J. 29, e202302662 (2023).
https://doi.org/10.1002/chem.202302662
Impact of Truncation on Optoelectronic Properties of Azaborole Helicenes
J. Full, M. J. Wildervanck, C. Dillmann, S. P. Panchal, D. Volland, F. Full, K. Meerholz, A. Nowak-Król
Chem. Eur. J. 29, e202302808 (2023).
https://doi.org/10.1002/chem.202302808
Revealing the interplay between the structural complexity of triphenylamine redox derivatives and their charge transport processes via computational modeling
R. Herzhoff, F. Negri, K. Meerholz, D. Fazzi
J. Mater. Chem. C 11, 11969-11979 (2023).
https://doi.org/10.1039/D3TC02206D
An Exciplex-Based Light-Emission Pathway for Solution-State Electrochemiluminescent Devices
Chang-Ki Moon, J. F. Butscher, Malte C. Gather
Adv. Mater. 35, 38, 2302544 (2023).
https://doi.org/10.1002/adma.202302544
Increasing the scan speed in high resolution, low energy electron diffraction measurements by presetting the gate time
A. J. Kny, M. Sokolowski, P. Kury
Rev. Sci. Instrum. 94, 064707 (2023).
https://doi.org/10.1063/5.0137991
A marvel of chiral squaraine aggregates: chiroptical spectra beyond the exciton model
D. Giavazzi, M. F. Schumacher, L. Grisanti, M. Anzola, F. Di Maiolo, J. Zablocki, A. Lützen, M. Schiek and A. Painelli
J. Mater. Chem. C 11, 8307-8321 (2023).
https://doi.org/10.1039/D2TC05555D
Chiral self-organized single 2D-layers of tetramers from a functional donor–acceptor molecule by the surface template effect
A. J. Kny, M. Reimer, N. Al-Shamery, R. Tomar, T. Bredow, S. Olthof, D. Hertel, K. Meerholz and M. Sokolowski
Nanoscale 15, 10319-10329 (2023).
https://doi.org/10.1039/D3NR00767G
Quantum Chemistry Insight into the Multifaceted Structural Properties of Two-Dimensional Covalent Organic Frameworks
J. T. Kohn, H. Li, A. M. Evans, J.-L. Brédas, and S. Grimme
Chem. Mater. 35, 7, 2820-2826 (2023).
https://doi.org/10.1021/acs.chemmater.2c03555
Quantum states in disordered media. I. Low-pass filter approach
F. Gebhard, A. V. Nenashev, K. Meerholz, S. D. Baranovskii
Phys. Rev. B 107, 064206 (2023).
https://doi.org/10.1103/PhysRevB.107.064206
Quantum states in disordered media. II. Spatial charge carrier distribution
A. V. Nenashev, S. D. Baranovskii, K. Meerholz, F. Gebhard
Phys. Rev. B 107, 064207 (2023).
https://doi.org/10.1103/PhysRevB.107.064207
2022
Energy Scales of Compositional Disorder in Alloy Semiconductors
S. D. Baranovskii, A. V. Nenashev, D. Hertel, F. Gebhard, K. Meerholz
ACS Omega 7, 50, 45741-45751 (2022).
https://doi.org/10.1021/acsomega.2c05426
Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes
J. Gorges, B. Bädorf, S. Grimme, A. Hansen
Synlett 34, 10, 1135-1146 (2023).
https://doi.org/10.1055/s-0042-1753141
An Azobenzene-Clamped Bichromophore
N. Schmickler, D. A. Hofmeister, J. Bahr, J. Schedlbauer, S.-S. Jester, J. M. Lupton, S. Höger
Organic Materials 4, 153-162 (2022).
https://doi.org/10.1055/a-1941-7757
Structural Disorder as the Origin of Optical Properties and Spectral Dynamics in Squaraine Nano-Aggregates
R. Bernhardt, M. Manrho, J. Zablocki, L. Rieland, A. Lützen, M. Schiek, K. Meerholz, J. Zhu, T. L. C. Jansen, J. Knoester, P. H. M. van Loosdrecht
J. Am. Chem. Soc. 144, 42, 19372-19381 (2022).
https://doi.org/10.1021/jacs.2c07064
Charge Delocalization and Vibronic Couplings in Quadrupolar Squaraine Dyes
D. Timmer, F. Zheng, M. Gittinger, T. Quenzel, D. C. Lünemann, K. Winte, Y. Zhang, M. E. Madjet, J. Zablocki, A. Lützen, J.-H. Zhong, A. De Sio, T. Frauenheim, S. Tretiak, C. Lienau
J. Am. Chem. Soc. 144, 41, 19150-19162 (2022).
https://doi.org/10.1021/jacs.2c08682
Tale of Two Bismuth Alkylthiolate Precursors’ Bifurcating Paths in Chemical Vapor Deposition
U. Atamtürk, E. Jung, T. Fischer, and S. Mathur
Chem. Mater. 34, 16, 7344-7356 (2022).
https://doi.org/10.1021/acs.chemmater.2c01351
Spotlight on Charge-Transfer Excitons in Crystalline Textured n-Alkyl Anilino Squaraine Thin Films
F. Balzer, N. J. Hestand, J. Zablocki, G. Schnakenburg, A. Lützen, M. Schiek
J. Phys. Chem. C 126, 32, 13802-13813 (2022).
https://doi.org/10.1021/acs.jpcc.2c03665
Exploring Structure−Property Relations of B,S-Doped Polycyclic Aromatic Hydrocarbons through the Trinity of Synthesis, Spectroscopy, and Theory
T. Jin, L. Kunze, S. Breimaier, M. Bolte, H.-W. Lerner, F. Jäkle, R. F. Winter, M. Braun, J.-M. Mewes, M. Wagner
J. Am. Chem. Soc. 144, 30, 13704-13716 (2022).
https://doi.org/10.1021/jacs.2c04516
Comment on “Interplay of Structural and Optoelectronic Properties in Formamidinium Mixed Tin-Lead Triiodide Perovskites”
S. D. Baranovskii, P. Höhbusch, A. V. Nenashev, A. V. Dvurechenskii, M. Gerhard, D. Hertel, K. Meerholz, M. Koch, F. Gebhard
Adv. Funct. Mater. 32, 2201309 (2022).
https://doi.org/10.1002/adfm.202201309
Computational study of ground-state properties of μ2-bridged group 14 porphyrinic sandwich complexes
J. Kohn, M. Bursch, A. Hansen, S. Grimme
J. Comput. Chem. 44, 3, 229-239 (2023).
https://doi.org/10.1002/jcc.26870
Plasmon-enhanced exciton delocalization in squaraine-type molecular aggregates
T. Qenzel, D. Timmer, M. Gittinger, J. Zablocki, F. Zheng, M. Schiek, A. Lützen, T. Frauenheim, S. Tretiak, M. Silies, J.-H. Zhong, A. De Sio, C. Lienau
ACS Nano 16, 3, 4693-4704 (2022).
https://doi.org/10.1021/acsnano.1c11398
Increased Antiaromaticity through Pentalene Connection in [n]Cyclo-1,5-dibenzopentalenes
J. S. Wössner, J. Kohn, D. Wassy, M. Hermann, S. Grimme, B. Esser
Org. Lett. 24, 4, 983-988 (2022).
https://doi.org/10.1021/acs.orglett.1c03900
Quickstart guide to model structures and interactions of artificial molecular muscles with efficient computational methods
J. Kohn, S. Spicher, M. Bursch, S. Grimme
Chem. Commun. 58, 258-261 (2022).
https://doi.org/10.1039/d1cc05759f
2021
Single source precursor route to nanometric tin chalcogenides
V. Brune, N. Raydan, A. Sutorius, F. Hartl, B. Purohit, S. Gahlot, P. Bargiela, L. Burel, M. Wilhelm, C. Hegemann, U. Atamtürk, S. Mathur and S. Mishra
Dalton Trans. 50, 17346-17360 (2021).
https://doi.org/10.1039/D1DT02964A
The Impact of Chiral Citronellyl-Functionalization on Indolenine and Anilino Squaraine Thin Films
F. Balzer, M. F. Schumacher, S. Mattiello, M. Schulz, J. Zablocki, M. Schmidtmann, K. Meerholz, N. S. Sariciftci, L. Beverina, A. Lützen, M. Schiek
Isr. J. Chem. 62, e202100079 (2022).
https://doi.org/10.1002/ijch.202100079
PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet−Triplet Gaps with Chemical Accuracy from Open-Shell Kohn−Sham Reaction-Field Calculations
L. Kunze, A. Hansen, S. Grimme, J.-M. Mewes
J. Phys. Chem. Lett. 12, 35, 8470-8480 (2021).
https://doi.org/10.1021/acs.jpclett.1c02299
Influence of the choice of precursors on the synthesis of two-dimensional transition metal dichalcogenides
V. Brune, M. Grosch, R. Weißing, F. Hartl, M. Frank, S. Mishra, S. Mathur
Dalton Trans. 50, 12365-12385 (2021).
https://doi.org/10.1039/d1dt01397a
Understanding the structural and charge transport property relationships for a variety of merocyanine single-crystals: a bottom up computational investigation
N. Gildemeister, G. Ricci, L. Böhner, J. M. Neudörfl, D. Hertel, F. Würthner, F. Negri, K. Meerholz, D. Fazzi
J. Mater. Chem. C 9, 10851-10864 (2021).
https://doi.org/10.1039/d1tc01511g
Energy Scaling of Compositional Disorder in Ternary Transition-Metal Dichalcogenide Monolayers
H. Masenda, L. M. Schneider, M. Adel Aly, S. J. Machchhar, A. Usman, K. Meerholz, F. Gebhard, S. D. Baranovskii, M. Koch
Adv. Electron. Mater. 7, 2100196 (2021).
https://doi.org/10.1002/aelm.202100196
Parametrization of the Gaussian Disorder Model to Account for the High Carrier Mobility in Disordered Organic Transistors
Y. Lee, S. Jung, A. Plews, A. Nejim, O. Simonetti, L. Giraudet, S. D. Baranovskii, F. Gebhard, K. Meerholz, S. Jung, G. Horowitz, and Y. Bonnassieux
Phys. Rev. Applied 15, 024021 (2021).
https://doi.org/10.1103/PhysRevApplied.15.024021