Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme: Investigating Photoexcitations in Large Biomolecular Systems
Maximilian Scheurer presents a method for modeling excited states in atomistic, heterogeneous environments. The method utilizes the polarizable embedding (PE) model to mimic electrostatic and polarization interactions of a molecule with its environment. For high-level modeling of the molecule’s excited states, the algebraic-diagrammatic construction scheme for the polarization propagator (ADC) is employed. The presented work outlines the theoretical foundations of PE and ADC and the combination of both methods, termed PE-ADC. The accuracy of PE-ADC is tested, and the charge-transfer (CT) excitation in the dodecin protein is studied. This book presents a comprehensive elaboration on the new PE-ADC method and a state-of-the-art application of PE-ADC to a photo-biochemical process.
1137325829
Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme: Investigating Photoexcitations in Large Biomolecular Systems
Maximilian Scheurer presents a method for modeling excited states in atomistic, heterogeneous environments. The method utilizes the polarizable embedding (PE) model to mimic electrostatic and polarization interactions of a molecule with its environment. For high-level modeling of the molecule’s excited states, the algebraic-diagrammatic construction scheme for the polarization propagator (ADC) is employed. The presented work outlines the theoretical foundations of PE and ADC and the combination of both methods, termed PE-ADC. The accuracy of PE-ADC is tested, and the charge-transfer (CT) excitation in the dodecin protein is studied. This book presents a comprehensive elaboration on the new PE-ADC method and a state-of-the-art application of PE-ADC to a photo-biochemical process.
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Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme: Investigating Photoexcitations in Large Biomolecular Systems
97
Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme: Investigating Photoexcitations in Large Biomolecular Systems
97Paperback(1st ed. 2020)
$54.99
54.99
In Stock
Product Details
ISBN-13: | 9783658312800 |
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Publisher: | Springer Fachmedien Wiesbaden |
Publication date: | 07/29/2020 |
Series: | BestMasters |
Edition description: | 1st ed. 2020 |
Pages: | 97 |
Product dimensions: | 5.83(w) x 8.27(h) x (d) |
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