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Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme - Investigating Photoexcitations in Large Biomolecular Systems (Paperback, 1st ed. 2020) Loot Price: R1,408
Discovery Miles 14 080
Repayment Terms: R132 pm x 12*
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Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme - Investigating Photoexcitations in Large Biomolecular...

Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme - Investigating Photoexcitations in Large Biomolecular Systems (Paperback, 1st ed. 2020)

Maximilian Scheurer

Series: BestMasters

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Loot Price R1,408 Discovery Miles 14 080 | Repayment Terms: R132 pm x 12*

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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.

General

Imprint: Springer Spektrum
Country of origin: Germany
Series: BestMasters
Release date: July 2020
First published: 2020
Authors: Maximilian Scheurer
Dimensions: 210 x 148mm (L x W)
Format: Paperback
Pages: 97
Edition: 1st ed. 2020
ISBN-13: 978-3-658-31280-0
Categories: Books > Science & Mathematics > Chemistry > Inorganic chemistry > General
Books > Science & Mathematics > Chemistry > Organic chemistry > General
Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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LSN: 3-658-31280-7
Barcode: 9783658312800

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