Beatrix M. Bold

DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex

Sayan Maity, Beatrix M. Bold, Jigneshkumar Dahyabhai Prajapati et al. · The Journal of Physical Chemistry Letters · 2020 · 63 citations

Natural Sciences, Chemistry, Physics +17

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, M.V. Sokolov, Sayan Maity et al. · Physical Chemistry Chemical Physics · 2020 · 62 citations · Full text

Natural Sciences, Biophysics, Biophysical Chemistry +14

Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant

Yanan Guo, Franziska E. Beyle, Beatrix M. Bold et al. · Chemical Science · 2016 · 44 citations · Full text

Natural Sciences, Biophysics, Chemistry +16

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

M.V. Sokolov, Beatrix M. Bold, Julian Kranz et al. · Journal of Chemical Theory and Computation · 2021 · 29 citations

Natural Sciences, Chemistry, Physics +14

Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling

Nils Schieschke, Beatrix M. Bold, Philipp M. Dohmen et al. · Journal of Computational Chemistry · 2021 · 13 citations · Full text

Natural Sciences, Chemistry, Physics +15