Treffer 1 - 7 von 7 für Suche 'Bold, Beatrix M.', Suchdauer: 0,56s Treffer weiter einschränken
  1. 1
    Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes

    Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes von Bold, Beatrix M, Sokolov, Monja, Maity, Sayan, Wanko, Marius, Dohmen, Philipp M, Kranz, Julian J, Kleinekathöfer, Ulrich, Höfener, Sebastian, Elstner, Marcus


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  2. 2
    Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling

    Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling von Schieschke, Nils, Bold, Beatrix M., Dohmen, Philipp M., Wehl, Daniel, Hoffmann, Marvin, Dreuw, Andreas, Elstner, Marcus, Höfener, Sebastian


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  3. 3
    Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant

    Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant von Guo, Yanan, Beyle, Franziska E, Bold, Beatrix M, Watanabe, Hiroshi C, Koslowski, Axel, Thiel, Walter, Hegemann, Peter, Marazzi, Marco, Elstner, Marcus

    Veröffentlicht in Chemical science (Cambridge)

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  4. 4
    DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex

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


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  5. 5
    Correction: Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes

    Correction: Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes von Bold, Beatrix M, Sokolov, Monja, Maity, Sayan, Wanko, Marius, Dohmen, Philipp M, Kranz, Julian J, Kleinekathöfer, Ulrich, Höfener, Sebastian, Elstner, Marcus


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  6. 6
    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

    Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Trans... von Sokolov, Monja, Bold, Beatrix M, Kranz, Julian J, Höfener, Sebastian, Niehaus, Thomas A, Elstner, Marcus


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  7. 7
    Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant† †Electronic supplementary information (ESI) available: Details about molecular dynamics simulations and excited-state calculations; comparison between SORCI and OM2/MRCI excited-state calculations on QM/MM optimized ChR2-WT structures; characterization of the structural transition for ChR2-WT and ChR2-C128T; Cartesian coordinates of representative BR and ChR2 active site structures; details about the

    Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant† †Electronic supplementary information (ESI) available: Details about molecular dynam... von Guo, Yanan, Beyle, Franziska E., Bold, Beatrix M., Watanabe, Hiroshi C., Koslowski, Axel, Thiel, Walter, Hegemann, Peter, Marazzi, Marco, Elstner, Marcus

    Veröffentlicht in Chemical science (Cambridge)

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