Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme : Investigating Photoexcitations in Large Biomolecular Systems PDF
by Maximilian Scheurer
Part of the BestMasters series
Description
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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Download - Immediately Available
- Format:PDF
- Publisher:Springer Fachmedien Wiesbaden
- Publication Date:28/07/2020
- Category:
- ISBN:9783658312817
Other Formats
- Paperback / softback from £38.55
Information
-
Download - Immediately Available
- Format:PDF
- Publisher:Springer Fachmedien Wiesbaden
- Publication Date:28/07/2020
- Category:
- ISBN:9783658312817
