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Polarizable embedding for the algebr...

Scheurer, Maximilian.

Polarizable embedding for the algebraic-diagrammatic construction schemeinvestigating photoexcitations in large biomolecular systems /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Polarizable embedding for the algebraic-diagrammatic construction schemeby Maximilian Scheurer.
Reminder of title:	investigating photoexcitations in large biomolecular systems /
Author:	Scheurer, Maximilian.
Published:	Wiesbaden :Springer Fachmedien Wiesbaden :2020.
Description:	x, 97 p. :ill., digital ;24 cm.
Contained By:	Springer Nature eBook
Subject:	PhotoelectrochemistryMathematical models.
Online resource:	https://doi.org/10.1007/978-3-658-31281-7
ISBN:	9783658312817$q(electronic bk.)

Polarizable embedding for the algebraic-diagrammatic construction schemeinvestigating photoexcitations in large biomolecular systems /
Scheurer, Maximilian.

Polarizable embedding for the algebraic-diagrammatic construction schemeinvestigating photoexcitations in large biomolecular systems /[electronic resource] :by Maximilian Scheurer. - Wiesbaden :Springer Fachmedien Wiesbaden :2020. - x, 97 p. :ill., digital ;24 cm. - BestMasters,2625-3577. - BestMasters..

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

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. Contents Comprehensive Introduction to Polarizable Embedding Models Derivation of the Perturbative PE-ADC Approach and Benchmark Case Study of a Flavoprotein Quenching Mechanism Target Groups Lecturers and students in computational photochemistry Computational chemists in the field of solvent modeling 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 photochemical processes in biomolecular systems.

ISBN: 9783658312817$q(electronic bk.)

Standard No.: 10.1007/978-3-658-31281-7doiSubjects--Topical Terms:

873988
Photoelectrochemistry
--Mathematical models.

LC Class. No.: QD578 / .S34 2020

Dewey Class. No.: 541.35

Polarizable embedding for the algebraic-diagrammatic construction schemeinvestigating photoexcitations in large biomolecular systems /
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