Publications by authors named "Beatrix M Bold"

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Complex active site structures influence absorption spectrum of Chrimson wild type and mutants.
Katharina Spies, Beatrix M Bold, Marcus Elstner

Phys Chem Chem Phys· June 2025

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Correction: Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes.
Beatrix M Bold, Monja Sokolov, Sayan Maity, Marius Wanko, Philipp M Dohmen

Phys Chem Chem Phys· August 2023

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Geometry dependence of excitonic couplings and the consequences for configuration-space sampling.
Nils Schieschke, Beatrix M Bold, Philipp M Dohmen, Daniel Wehl, Marvin Hoffmann

J Comput Chem· July 2021

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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.
Monja Sokolov, Beatrix M Bold, Julian J Kranz, Sebastian Höfener, Thomas A Niehaus

J Chem Theory Comput· April 2021

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DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex.
Sayan Maity, Beatrix M Bold, Jigneshkumar Dahyabhai Prajapati, Monja Sokolov, Tomáš Kubař

J Phys Chem Lett· October 2020

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Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes.
Beatrix M Bold, Monja Sokolov, Sayan Maity, Marius Wanko, Philipp M Dohmen

Phys Chem Chem Phys· May 2020

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Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant.
Yanan Guo, Franziska E Beyle, Beatrix M Bold, Hiroshi C Watanabe, Axel Koslowski

Chem Sci· June 2016

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