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Contact usSara 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
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
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
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
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
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
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
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
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
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
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