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Marcus Elstner

helmholtz association

75H指数
426论文数
2.7W被引数
收录论文 106
发表时间
Non-covalent Interactions at the QM-MM Interface in the Semiempirical and Density Functional Limit
err2025-12-01
err0
PREAI
errBoser, Julian; Cui, Qiang; Elstner, Marcus; Kubar, Tomas; Vuong, Van-Quan
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Interaction between bacterial phytochromes Agp1 and Agp2 of Agrobacterium fabrum by fluorescence resonance energy transfer and docking studies
err2025-01-26
err0
errOAAI
errEl Kurdi, Afaf; Kaeser, Gero; Scheerer, Patrick; Hoffmann, David; Akkus, Ebru; Elstner, Marcus; Krauss, Norbert; Lamparter, Tilman
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Disulfide bond reduction and exchange in C4 domain of von Willebrand factor undermines platelet binding
err2023-08-01
err3
errOAAI
errKutzki, Fabian; Butera, Diego; Lay, Angelina J.; Maag, Denis; Chiu, Joyce; Woon, Heng-Giap; Kubar, Tomas; Elstner, Marcus; Aponte-Santamaria, Camilo; Hogg, Philip J.; Graeter, Frauke
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Dynamic Effects on Hole Transport in Amorphous Organic Semiconductors: a Combined QM/MM and kMC Study
err2023-06-29
err6
PREAI
errOzdemir, Ali Deniz; Inanlou, Samaneh; Symalla, Franz; Xie, Weiwei; Wenzel, Wolfgang; Elstner, Marcus
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Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces
err2023-06-21
err3
PREAI
errDohmen, Philipp M.; Kramer, Mila; Reiser, Patrick; Friederich, Pascal; Elstner, Marcus; Xie, Weiwei
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Two Dimensional Triptycene End-Capping and Its Influence on the Self-Assembly of Quinoxalinophenanthrophenazines
err2023-03-22
err1
errOAAI
errRoss, Lisa; Reitemeier, Julius; Ghalami, Farhad; Zhang, Wen-Shan; Gross, Jurgen H.; Rominger, Frank; Elbert, Sven M.; Schroeder, Rasmus; Elstner, Marcus; Mastalerz, Michael
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Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding
err2023-03-22
err4
errOAAI
errMaag, Denis; Boeser, Josua; Witek, Henryk A.; Hourahine, Ben; Elstner, Marcus; Kubar, Tomas
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Optical and electronic properties of different thin-film polymorphs of PDIF-CN2 controlled by zone-casting conditions
err2023-01-01
err4
PREAI
errHerrmann, Niklas J.; von Coelln, Nadine; Teichgreber, Robin M.; Hoefener, Sebastian; Huck, Christian; Ghalami, Farhad; Settele, Simon; Hertzog, Manuel; Elstner, Marcus; Tegeder, Petra; Herzig, Eva M.; Zaumseil, Jana
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (vol 152, 124101, 2020)
err2022-07-18
err5
errOAAI
errHourahine, B.; Aradi, B.; Blum, V.; Bonafe, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitrica, T.; Dominguez, A.; Ehlert, S.; Elstner, M.; van der Heide, T.; Hermann, J.; Irle, S.; Jakowski, J.; Kranz, J. J.; Koehler, C.; Kowalczyk, T.; Kubar, T.; Lee, I. S.; Lutsker, V.; Maurer, R. J.; Min, S. K.; Mitchell, I.; Negre, C.; Niehaus, T. A.; Niklasson, A. M. N.; Page, A. J.; Pecchia, A.; Penazzi, G.; Persson, M. P.; Rezac, J.; Sanchez, C. G.; Sternberg, M.; Stohr, M.; Stuckenberg, F.; Tkatchenko, A.; Yu, V. W. -Z.; Frauenheim, T.
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Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology
err2022-01-03
err24
errOAAI
errGomez-Flores, Claudia L.; Maag, Denis; Kansari, Mayukh; Van-Quan Vuong; Irle, Stephan; Graeter, Frauke; Kubar, Tomas; Elstner, Marcus
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HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations
err2021-12-21
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PREAI
errZiogos, Orestis George; Kubas, Adam; Futera, Zdenek; Xie, Weiwei; Elstner, Marcus; Blumberger, Jochen
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Geometry dependence of excitonic couplings and the consequences for configuration-space sampling
err2021-05-16
err11
errOAAI
errSchieschke, Nils; Bold, Beatrix M.; Dohmen, Philipp M.; Wehl, Daniel; Hoffmann, Marvin; Dreuw, Andreas; Elstner, Marcus; Hoefener, Sebastian
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