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Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

- Investigating Photoexcitations in Large Biomolecular Systems
Af: Maximilian Scheurer Engelsk Paperback

Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

- Investigating Photoexcitations in Large Biomolecular Systems
Af: Maximilian Scheurer Engelsk Paperback
Tjek vores konkurrenters priser
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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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.
Produktdetaljer
Sprog: Engelsk
Sider: 97
ISBN-13: 9783658312800
Indbinding: Paperback
Udgave:
ISBN-10: 3658312807
Udg. Dato: 29 jul 2020
Længde: 0mm
Bredde: 148mm
Højde: 210mm
Forlag: Springer Fachmedien Wiesbaden
Oplagsdato: 29 jul 2020
Forfatter(e): Maximilian Scheurer
Forfatter(e) Maximilian Scheurer


Kategori Kvantekemi og teoretisk kemi


ISBN-13 9783658312800


Sprog Engelsk


Indbinding Paperback


Sider 97


Udgave


Længde 0mm


Bredde 148mm


Højde 210mm


Udg. Dato 29 jul 2020


Oplagsdato 29 jul 2020


Forlag Springer Fachmedien Wiesbaden

Kategori sammenhænge