Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Beatrix M. Bold"'
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
https://doi.org/10.1002/jcc.26552
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
https://doi.org/10.1021/acs.jpclett.0c02526
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
https://pubmed.ncbi.nlm.nih.gov/33689344
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
Autor:
Beatrix M. Bold, Peter Hegemann, Hiroshi Watanabe, Walter Thiel, Axel Koslowski, Yanan Guo, Marcus Elstner, Franziska E. Beyle, Marco Marazzi
Publikováno v:
Chemical Science
RIUR. Repositorio Institucional de la Universidad de La Rioja
instname
RIUR. Repositorio Institucional de la Universidad de La Rioja
instname
We show by extensive ground state and absorption spectra simulations that the channelrhodopsin-2 active site samples three different hydrogen-bonding patterns.
In spite of considerable interest, the active site of channelrhodopsin still lacks a
In spite of considerable interest, the active site of channelrhodopsin still lacks a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f698f23e08b72757287945549606591
https://pubmed.ncbi.nlm.nih.gov/30155032
https://pubmed.ncbi.nlm.nih.gov/30155032