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
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
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
Sara Roosta, Farhad Ghalami, Marcus Elstner, and Weiwei Xie
"Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors"
J. Chem. Theory Comput., Published online18 February 2022
Samaneh Inanlou, Rodrigo Cortés-Mejia, Ali Deniz Özdemir, Sebastian Höfener, Wim Klopper, Wolfgang Wenzel, Weiwei Xie and Marcus Elstner
"Understanding excited state properties of host materials in OLEDs: simulation of absorption spectrum of amorphous 4,4-bis(carbazol-9-yl) -2,2-biphenyl (CBP)"
Phys. Chem. Chem. Phys., 2022, 24, 4576, accepted 1st February 2022
Ziwei Pang, Monja Sokolov, Tomáš Kubař and Marcus Elstner
"Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge model"
Phys. Chem. Chem. Phys., 2022, 24, 2441-2453, First published on 4th January 2022
Claudia L. Gómez-Flores, Denis Maag, Mayukh Kansari, Van-Quan Vuong, Stephan Irle, Frauke Gräter, Tomáš Kubař, and Marcus Elstner
"Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology"
J. Chem. Theory Comput., Publication Date: January 3, 2022
L. Ueberricke, F. Ghalami, W.-S. Zhang, W. Zhang, V. Rao, F. Rominger, R. Schröder, M. Elstner, M. Mastalerz
"Isostructural charge-transfer cocrystals based on triptycene end-capped quinoxalinophenanthrophenazine"
Crystal Growth & Design, vol. 21, no. 2, pp. 1329–1341, 2021
L. Ueberricke, D. Mizioch, F. Ghalami, F. Mildner, F., T. Oeser, M. Elstner, M. Mastalerz
"Quinoxalinophenanthrophenazine based cruciforms"
European Journal of Organic Chemistry, vol. 2021, no. 34, pp. 4816–4823, 2021
Orestis George Ziogos, Adam Kubas, Zdenek Futera, Weiwei Xie, Marcus Elstner, Jochen Blumberger
"HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations"
J. Chem. Phys. 155, 234115 (2021), https://doi.org/10.1063/5.0076010
Denis Maag, Thilo Mast, Marcus Elstner, Qiang Cui, and Tomáš Kubař
"O to bR transition in bacteriorhodopsin occurs through a proton hole mechanism"
PNAS, published September 28, 2021, 118 (39) e2024803118
Nils Schieschke, Beatrix M. Bold, Philipp M. Dohmen, Daniel Wehl, Marvin Hoffmann, Andreas Dreuw, Marcus Elstner, Sebastian Höfener
„Geometry dependence of excitonic couplings and the consequences for configuration-space sampling“
J Comput Chem. 2021;1–17, First published: 16 May 2021
Monja Sokolov, Beatrix M. Bold, Julian J. Kranz, Sebastian Höfener, Thomas A. Niehaus, and Marcus Elstner
„Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies“
J. Chem. Theory Comput. 2021, 17, 4, 2266–2282, Publication Date: March 9, 2021
Sayan Maity, Vangelis Daskalakis, Marcus Elstner and Ulrich Kleinekathöfer
„Multiscale QM/MM Molecular Dynamics Simulations of the Trimeric Major Light-harvesting Complex II“
Physical Chemistry Chemical Physics, 2021, 23, 7407 – 7417, first published on 18th March 2021
Ritesh Haldar, Mariana Kozlowska, Michael Ganschow, Samrat Ghosh, Marius Jakoby, Hongye Chen, Farhad Ghalami, Weiwei Xie, Shahriar Heidrich, Yusuke Tsutsui, Jan Freudenberg, Shu Seki, Ian A. Howard, Bryce S. Richards, Uwe H. F. Bunz, Marcus Elstner, Wolfgang Wenzel and Christof Wöll
"Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal–organic framework"
Chem. Sci., 2021,12, 4477-4483, First published 08 Feb 2021
L. Ueberricke, J. Schwarz, F. Ghalami, M. Matthiesen, F. Rominger, S. Elbert, J. Zaumseil, M. Elstner, M. Mastalerz
"Triptycene End-Capped Benzothienobenzothiophene and Naphthothienobenzothiophene"
Chemistry–A European Journal, vol. 26, no. 55, pp. 12 596–12 605, 2020
L. Ueberricke, I. Ciubotaru, F. Ghalami, F. Mildner, F. Rominger, M. Elstner, M. Mastalerz
"Di-and tetracyano-substituted pyrene- fused pyrazaacenes: Aggregation in the solid state"
Chemistry-A European Journal, vol. 26, no. 50, pp. 11 634–11 642, 2020
Sayan Maity, Beatrix M. Bold, Jigneshkumar Dahyabhai Prajapati, Monja Sokolov, Tomáš Kubař, Marcus Elstner, and Ulrich Kleinekathöfer
"DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex"
J. Phys. Chem. Lett. 2020, 11, XXX, 8660–8667, September 29, 2020
Mila Krämer, Philipp M. Dohmen, Weiwei Xie, Daniel Holub, Anders S. Christensen, and Marcus Elstner
"Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians"
J. Chem. Theory Comput, https://dx.doi.org/10.1021/acs.jctc.0c00246, published: June 3, 2020
Weiwei Xie, Daniel Holub, Tomáš Kubař, and Marcus Elstner
"Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors"
J. Chem. Theory Comput. 2020, 16, 4, 2071–2084, Publication Date: March 16, 2020
Beatrix M. Bold, Monja Sokolov, Sayan Maity, Marius Wanko, Philipp M. Dohmen, Julian J. Kranz, Ulrich Kleinekathöfer, Sebastian Höfener and Marcus Elstner
"Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes"
Phys. Chem. Chem. Phys., first published on 13 Jan 2020