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Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

Investigating Photoexcitations in Large Biomolecular Systems

Authors: Scheurer, Maximilian

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  • Outlines the theoretical foundations of PE and ADC and the combination of both methods

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eBook 53,49 €
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  • ISBN 978-3-658-31281-7
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Softcover 68,56 €
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About this book

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.

About the authors

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 photochemical processes in biomolecular systems.

Table of contents (7 chapters)

Table of contents (7 chapters)

Buy this book

eBook 53,49 €
price for France (gross)
  • ISBN 978-3-658-31281-7
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • Immediate eBook download after purchase and usable on all devices
  • Bulk discounts available
Softcover 68,56 €
price for France (gross)
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Bibliographic Information

Bibliographic Information
Book Title
Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme
Book Subtitle
Investigating Photoexcitations in Large Biomolecular Systems
Authors
Series Title
BestMasters
Copyright
2020
Publisher
Springer Spektrum
Copyright Holder
The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Fachmedien Wiesbaden GmbH, part of Springer Nature
eBook ISBN
978-3-658-31281-7
DOI
10.1007/978-3-658-31281-7
Softcover ISBN
978-3-658-31280-0
Series ISSN
2625-3577
Edition Number
1
Number of Pages
X, 97
Number of Illustrations
12 b/w illustrations
Topics