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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
Denis Maag, Marina Putzu, Claudia L. Gómez-Flores, Frauke Gräter, Marcus Elstner and Tomáš Kubař
"Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein"
Phys. Chem. Chem. Phys., 2021, Advance Article, first published 11 Nov 2021
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
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
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
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
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
Michael Mastalerz, Lucas Ueberricke, Ioana Ciubotaru, Farhad Ghalami, Felix Mildner, Frank Rominger, Marcus Elstner
"Di‐ and Tetracyano Substituted Pyrene‐Fused Pyrazaacenes –Aggregation in the Solid State"
Chemistry Europe, First published: 27 May 2020, https://doi.org/10.1002/chem.202002382
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