Welcome to the Theoretical Chemical Biology Group

Schloss KA

Bachelor and Master Thesis

We are always looking for students interested in research projects or bachelor/master theses.

More information is available here

Contact us

Recent Publications

2022
Sara_Farhad_2022 F. Ghalami

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

Link to article

PCCP_2022 S. Inanlou
Influence of the applied methods on the computed vertical excitation energies

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

Link to article

Ziwei_Monja_2022 Monja Sokolov

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

Link to article

LeticiaGomez2022 Leticia Goméz

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

Link to article

2021
Toc_final_2021 Denis Maag
Thiol–disulfide exchange reactions in the protein

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

Link to article

PNAS_2021 Denis Maag
Three-dimensional structure of the bR state and the photocycle at pH ≥ 6

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

Link to article

Elstner_Höfener2021 Höfener2021

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

Link to article

JacobsUni_2021 U_Kleinekathoefer
Structure of the major LHCII trimer

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

Link to article

Elstner_Nienhaus2021 T_Nienhaus
TD-LC-DFTB

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

Link to article

ChemicalScience_2021 ChristofWöll
Surface-anchored crystalline thin film

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

Link to article

2020
BeaBold2020 BeatrixBold
DFTB/MM Molecular Dynamics Simulations

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

Link to article

MilaK MilaKraemer
Charge and exciton propagation in organic semiconductors.

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

Link to article

ChemEurope_2020 A_Masterlaz
Hole Transfer Integral

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

Link to article

WeiweiXie_2020 Weiwei Xie 2020
Hopping Transport

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

Link to article

Graphical_Abstract_2020 BeatrixBold
Graphical Abstract

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

Link to article