Sara Roosta, Marcus Elstner and Weiwei Xie

"Effect of Halogen Substituents on Charge Transport Properties of n-type Organic Semiconductors: A Theoretical Study"

J. Phys. Chem. A 2024, 128, 41, 8878–8885, Published October 3, 2024

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Sven M. Elbert, Evelin Bolgert, Owen T. A. Paine, Farhad Ghalami, Wen-Shan Zhang, Ute Zschieschang, Frank Rominger, Dennis Popp, Hagen Klauk, Marcus Elstner and Michael Mastalerz

"Z-shaped polycyclic aromatic hydrocarbons with embedded five-membered rings and their application in organic thin-film transistors"

Org. Chem. Front., 2024, 11, 5340

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Farhad Ghalami, Philipp M. Dohmen, Mila Krämer, Marcus Elstner and Weiwei Xie

"Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients"

J. Chem. Theory Comput. 2024, 20, 14, 6160–6174, Published July 8, 2024

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Monja Sokolov, David S. Hoffmann, Philipp M. Dohmen, Mila Krämer, Sebastian Höfener, Ulrich Kleinekathöfer and Marcus Elstner

"Non-adiabatic molecular dynamics simulations provide new insights into the exciton transfer in the Fenna–Matthews–Olson complex"

Phys. Chem. Chem. Phys., 2024, 26, 19469

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Till Johann, Weiwei Xie, Sara Roosta, Marcus Elstner and  Martijn Kemerink

"Theory for nonlinear conductivity switching in semiconducting organic ferroelectrics"

Phys. Chem. Chem. Phys.,First published on 25 June 2024, DOI: 10.1039/d4cp01632g

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Xiaodi Hu, David S. Hoffmann, Mai Wang, Lars Schuhmacher, Maria C. Stroe , Birgit Schreckenberger, Marcus Elstner & Reinhard Fischer

"GprC of the nematode-trapping fungus Arthrobotrys flagrans activates mitochondria and reprograms fungal cells for nematode hunting"

Nat Microbiol (2024); doi.org/10.1038/s41564-024-01731-9, published online 14 June 2024

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Ali Deniz Özdemir, Samaneh Inanlou, Franz Symalla, Weiwei Xie, Wolfgang Wenzel, and Marcus Elstner

"Dynamic Effects on HoleTransport in Amorphous Organic Semiconductors: a Combined QM/MM and kMC Study"

J. Chem.Theory Comput. 2023,19, 3849−3860

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N. J. Herrmann, N. von Coelln, R. M. Teichgreber, S. Höfener, C. Huck., F. Ghalami, S. Settele, M. Hertzog, M. Elstner, P. Tegeder, E. Herzig, J. Zaumseil

"Optical and electronic properties of different thin-film polymorphs of pdif-cn 2 controlled by zone-casting conditions"

 J. Mater. Chem. C, 2023,11, 10185-10197

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Mayukh Kansari, Lena Eichinger and Tomas Kubar

"Extended-sampling QM/MM simulation of biochemical reactions involving P–N bonds"

Phys. Chem. Chem. Phys., 2023, 10.1039.D2CP05890A, https://doi.org/10.1039/D2CP05890A

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Denis Maag, Josua Böser, Henryk A. Witek, Ben Hourahine, Marcus Elstner and Tomáš Kubař

"Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding"

J. Chem. Phys. 158, 124107 (2023); https://doi.org/10.1063/5.0137122

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Lisa Roß, Julius Reitemeier, Farhad Ghalami, Wen-Shan Zhang, Jürgen H. Gross, Frank Rominger, Sven M. Elbert, Rasmus Schröder, Marcus Elstner, Michael Mastalerz

"Two Dimensional Triptycene End-Capping and Its Influence on the Self-Assembly of Quinoxalinophenanthrophenazines"

Chin. J. Chem., 41, 2023: 1198—1208. https://doi.org/10.1002/cjoc.202200754

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T. Kubar, M. Elstner, and Q. Cui

"Hybrid QM/MM Methods For Studying Energy Transduction in Biomolecular Machines"

Annu. Rev. Biophys. 2023. AA: 1-27

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