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

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

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

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

by Maximilian Scheurer

Paperback(1st ed. 2020)

$54.99 
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Overview

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.

Product Details

ISBN-13: 9783658312800
Publisher: Springer Fachmedien Wiesbaden
Publication date: 07/29/2020
Series: BestMasters
Edition description: 1st ed. 2020
Pages: 97
Product dimensions: 5.83(w) x 8.27(h) x (d)

About the Author

Maximilian Scheurer studied Biochemistry and is now a PhD student in the Theoretical and Computational Chemistry group of Prof. Dr. Andreas Dreuw at the Interdisciplinary for Scientific Computing at Heidelberg University, Germany. His main research focus is the development of ab-initio methods for excited states, molecular properties, and application of such methods to phohemical processes in biomolecular systems.

Table of Contents

Comprehensive Introduction to Polarizable Embedding Models.- Derivation of the Perturbative PE-ADC Approach and Benchmark.- Case Study of a Flavoprotein Quenching Mechanism.
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