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Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme
- Investigating Photoexcitations in Large Biomolecular Systems
Engelsk
Bogcover for Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme af Maximilian Scheurer, 9783658312800
Specifikationer
Sprog:
Engelsk
Sider:
97
ISBN-13:
9783658312800
Indbinding:
Paperback
ISBN-10:
3658312807
Udg. Dato:
29 jul 2020
Størrelse i cm:
21,0 x 14,8
Serie:
Oplagsdato:
29 jul 2020
Forfatter(e):

Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

- Investigating Photoexcitations in Large Biomolecular Systems
Engelsk
Paperback 2020
Format:

Bog beskrivelse
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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Specifikationer
Sprog:
Engelsk
Sider:
97
ISBN-13:
9783658312800
Indbinding:
Paperback
ISBN-10:
3658312807
Udg. Dato:
29 jul 2020
Størrelse i cm:
21,0 x 14,8
Serie:
Oplagsdato:
29 jul 2020
Forfatter(e):
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