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020 _a9783658312817
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024 7 _a10.1007/978-3-658-31281-7
_2doi
050 4 _aQD39.3.E46
072 7 _aPN
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072 7 _aSCI013000
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072 7 _aPN
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072 7 _aUB
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082 0 4 _a541.0285
_223
100 1 _aScheurer, Maximilian.
_eauthor.
_4aut
_4http://id.loc.gov/vocabulary/relators/aut
245 1 0 _aPolarizable Embedding for the Algebraic-Diagrammatic Construction Scheme
_h[electronic resource] :
_bInvestigating Photoexcitations in Large Biomolecular Systems /
_cby Maximilian Scheurer.
250 _a1st ed. 2020.
264 1 _aWiesbaden :
_bSpringer Fachmedien Wiesbaden :
_bImprint: Springer Spektrum,
_c2020.
300 _aX, 97 p. 12 illus.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aBestMasters,
_x2625-3615
505 0 _aComprehensive Introduction to Polarizable Embedding Models -- Derivation of the Perturbative PE-ADC Approach and Benchmark -- Case Study of a Flavoprotein Quenching Mechanism.
520 _aMaximilian 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.
650 0 _aChemoinformatics.
650 0 _aChemistry, Physical and theoretical.
650 0 _aInorganic chemistry.
650 0 _aOrganic chemistry.
650 0 _aPhysical chemistry.
650 1 4 _aComputer Applications in Chemistry.
_0https://scigraph.springernature.com/ontologies/product-market-codes/C13009
650 2 4 _aTheoretical and Computational Chemistry.
_0https://scigraph.springernature.com/ontologies/product-market-codes/C25007
650 2 4 _aInorganic Chemistry.
_0https://scigraph.springernature.com/ontologies/product-market-codes/C16008
650 2 4 _aOrganic Chemistry.
_0https://scigraph.springernature.com/ontologies/product-market-codes/C19007
650 2 4 _aPhysical Chemistry.
_0https://scigraph.springernature.com/ontologies/product-market-codes/C21001
710 2 _aSpringerLink (Online service)
773 0 _tSpringer Nature eBook
776 0 8 _iPrinted edition:
_z9783658312800
776 0 8 _iPrinted edition:
_z9783658312824
830 0 _aBestMasters,
_x2625-3615
856 4 0 _uhttps://doi.org/10.1007/978-3-658-31281-7
912 _aZDB-2-CMS
912 _aZDB-2-SXC
950 _aChemistry and Materials Science (SpringerNature-11644)
950 _aChemistry and Material Science (R0) (SpringerNature-43709)
999 _c551608
_d551543