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Akademický článek

Innovative clearance data model for demining operational data collection: Insights from field trials in Zimbabwe

Autor: R. Evans, M. Bold, L. Nelson, T. Temple

Publikováno v: Heliyon, Vol 10, Iss 23, Pp e40538- (2024)

From September 2023 to March 2024 a field trial on a live manual demining site was conducted to test a new and innovative approach for the collection and analysis of operational data. The approach, titled the Clearance Data Model, involved the collec

Externí odkaz: https://doaj.org/article/5e3f03defb5a4b12b1d0ade128b2c73a

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

Autor: Nils Schieschke, Sebastian Höfener, Beatrix M. Bold, Daniel Wehl, Marcus Elstner, Philipp M. Dohmen, Andreas Dreuw, Marvin Hoffmann

Publikováno v: Journal of Computational Chemistry. 42:1402-1418

Excitonic coupling plays a key role for the understanding of excitonic energy transport (EET) in, for example, organic photovoltaics. However, the calculation of realistic systems is often beyond the applicability range of accurate wavefunction metho

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7442ffb3d772d7375dddfeefdccfbf88
https://doi.org/10.1002/jcc.26552

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

Autor: Tomáš Kubař, Beatrix M. Bold, Sayan Maity, Ulrich Kleinekathöfer, Jigneshkumar Dahyabhai Prajapati, Marcus Elstner, Monja Sokolov

Publikováno v: The Journal of Physical Chemistry Letters. 11:8660-8667

Because of the size of light-harvesting complexes and the involvement of electronic degrees of freedom, computationally these systems need to be treated with a combined quantum-classical description. To this end, Born-Oppenheimer molecular dynamics s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee69025c4c998105c11b5912350dd0ee
https://doi.org/10.1021/acs.jpclett.0c02526

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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

Autor: Sebastian Höfener, Beatrix M. Bold, Marcus Elstner, Monja Sokolov, Thomas A. Niehaus, Julian J. Kranz

Publikováno v: Journal of chemical theory and computation. 17(4)

The absorption and emission of light is a ubiquitous process in chemical and biological processes, making a theoretical description inevitable for understanding and predicting such properties. Although ab initio and DFT methods are capable of describ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fcb43e0c1206f71adafb57add56ad4a3
https://pubmed.ncbi.nlm.nih.gov/33689344

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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

Autor: Julian J. Kranz, Beatrix M. Bold, Philipp M. Dohmen, Sayan Maity, Monja Sokolov, Marius Wanko, Ulrich Kleinekathöfer, Sebastian Höfener, Marcus Elstner

Publikováno v: Physical chemistry, chemical physics, 22 (19), 10500-10518

The chromophores of rhodopsins (Rh) and light-harvesting (LH) complexes still represent a major challenge for a quantum chemical description due to their size and complex electronic structure. Since gradient corrected and hybrid density functional ap

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a15ab3b372c8854ff30063f091b41f94

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