Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme : Investigating Photoexcitations in Large Biomolecular Systems

1st ed. 2020

by Maximilian Scheurer

Book Details

Format Paperback / Softback

Book Series BestMasters

ISBN-10 3658312807

ISBN-13 9783658312800

Edition 1st ed. 2020

Publisher Springer Fachmedien Wiesbaden

Imprint Springer Spektrum

Country of Manufacture GB

Country of Publication GB

Publication Date Jul 29th, 2020

Print length 97 Pages

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Ksh 8,100.00

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Maximilian Scheurer presents a method for modeling excited states in atomistic, heterogeneous environments. 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.

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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