Marcus Elstner

Publication Activity (10 Years)

Years Active: 2021-2024
Publications (10 Years): 18

Top Topics

Electron Transfer

Molecular Dynamics

Top Venues

Physical chemistry chemical physics : PCCP

Journal of chemical theory and computation

The Journal of chemical physics

Chemical science

This page only lists publications with an associated author ORCID identifier.

Publications

Till Johann, Weiwei Xie, Sara Roosta, Marcus Elstner, Martijn Kemerink
Theory for nonlinear conductivity switching in semiconducting organic ferroelectrics. Physical chemistry chemical physics : PCCP (2024)
Farhad Ghalami, Philipp M Dohmen, Mila Krämer, Marcus Elstner, Weiwei Xie
Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients. Journal of chemical theory and computation (2024)
Till Johann, Weiwei Xie, Sara Roosta, Marcus Elstner, Martijn Kemerink
Theory for nonlinear conductivity switching in semiconducting organic ferroelectrics. Physical chemistry chemical physics : PCCP 26 (27) (2024)
Farhad Ghalami, Philipp M Dohmen, Mila Krämer, Marcus Elstner, Weiwei Xie
Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients. Journal of chemical theory and computation 20 (14) (2024)
Monja Sokolov, David S Hoffmann, Philipp M Dohmen, Mila Krämer, Sebastian Höfener, Ulrich Kleinekathöfer, Marcus Elstner
Non-adiabatic molecular dynamics simulations provide new insights into the exciton transfer in the Fenna-Matthews-Olson complex. Physical chemistry chemical physics : PCCP 26 (28) (2024)
Monja Sokolov, David S Hoffmann, Philipp M Dohmen, Mila Krämer, Sebastian Höfener, Ulrich Kleinekathöfer, Marcus Elstner
Non-adiabatic molecular dynamics simulations provide new insights into the exciton transfer in the Fenna-Matthews-Olson complex. Physical chemistry chemical physics : PCCP (2024)
Denis Maag, Josua Böser, Henryk A Witek, Ben Hourahine, Marcus Elstner, Tomáš Kubař
Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding. The Journal of chemical physics 158 (12) (2023)
Philipp M Dohmen, Mila Krämer, Patrick Reiser, Pascal Friederich, Marcus Elstner, Weiwei Xie
Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces. Journal of chemical theory and computation (2023)
Ali Deniz Özdemir, Samaneh Inanlou, Franz Symalla, Weiwei Xie, Wolfgang Wenzel, Marcus Elstner
Dynamic Effects on Hole Transport in Amorphous Organic Semiconductors: a Combined QM/MM and kMC Study. Journal of chemical theory and computation (2023)
Samaneh Inanlou, Rodrigo Cortés-Mejía, Ali Deniz Özdemir, Sebastian Höfener, Wim Klopper, Wolfgang Wenzel, Weiwei Xie, 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). Physical chemistry chemical physics : PCCP 24 (7) (2022)
Sara Roosta, Farhad Ghalami, Marcus Elstner, Weiwei Xie
Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors. Journal of chemical theory and computation 18 (3) (2022)
Ziwei Pang, Monja Sokolov, Tomáš Kubař, Marcus Elstner
Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge model. Physical chemistry chemical physics : PCCP 24 (4) (2022)
Claudia L Gómez-Flores, Denis Maag, Mayukh Kansari, Van Quan Vuong, Stephan Irle, Frauke Gräter, Tomáš Kubař, Marcus Elstner
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology. Journal of chemical theory and computation 18 (2) (2022)
Julian Böser, Tomáš Kubař, Marcus Elstner, Denis Maag
Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction. The Journal of chemical physics 157 (15) (2022)
Denis Maag, Marina Putzu, Claudia L Gómez-Flores, Frauke Gräter, Marcus Elstner, Tomáš Kubař
Electrostatic interactions contribute to the control of intramolecular thiol-disulfide isomerization in a protein. Physical chemistry chemical physics : PCCP 23 (46) (2021)
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. Journal of computational chemistry 42 (20) (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, Christof Wöll
Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal-organic framework. Chemical science 12 (12) (2021)
Monja Sokolov, Beatrix M Bold, Julian J Kranz, Sebastian Höfener, Thomas A Niehaus, 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. Journal of chemical theory and computation 17 (4) (2021)