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Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

Maximilian Scheurer

67,24 €
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Editorial:
Springer Nature B.V.
Año de edición:
2020
Materia
Química
ISBN:
9783658312800
67,24 €
IVA incluido
Disponible

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Sobre IBD

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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