Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme (Record no. 551608)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 04162nam a22005775i 4500 |
| 001 - | |
| control field | 978-3-658-31281-7 |
| 003 - | |
| control field | DE-He213 |
| 005 - | |
| control field | 20211012175528.0 |
| 007 - | |
| fixed length control field | cr nn 008mamaa |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 200728s2020 gw | s |||| 0|eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9783658312817 |
| -- | 978-3-658-31281-7 |
| 024 7# - | |
| -- | 10.1007/978-3-658-31281-7 |
| -- | doi |
| 050 #4 - LIBRARY OF CONGRESS CALL NUMBER | |
| -- | QD39.3.E46 |
| 072 #7 - | |
| -- | PN |
| -- | bicssc |
| -- | SCI013000 |
| -- | bisacsh |
| -- | PN |
| -- | thema |
| -- | UB |
| -- | thema |
| 082 04 - | |
| Classification number | 541.0285 |
| -- | 23 |
| 100 1# - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Scheurer, Maximilian. |
| 245 10 - TITLE STATEMENT | |
| Title | Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme |
| Remainder of title | Investigating Photoexcitations in Large Biomolecular Systems / |
| Statement of responsibility, etc | by Maximilian Scheurer. |
| 250 ## - EDITION STATEMENT | |
| Edition statement | 1st ed. 2020. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | X, 97 p. 12 illus. |
| Other physical details | online resource. |
| 505 0# - | |
| Formatted contents note | Comprehensive Introduction to Polarizable Embedding Models -- Derivation of the Perturbative PE-ADC Approach and Benchmark -- Case Study of a Flavoprotein Quenching Mechanism. |
| 650 #0 - | |
| Topical term or geographic name as entry element | Chemoinformatics. |
| Topical term or geographic name as entry element | Chemistry, Physical and theoretical. |
| Topical term or geographic name as entry element | Inorganic chemistry. |
| Topical term or geographic name as entry element | Organic chemistry. |
| Topical term or geographic name as entry element | Physical chemistry. |
| Topical term or geographic name as entry element | Computer Applications in Chemistry. |
| Topical term or geographic name as entry element | Theoretical and Computational Chemistry. |
| Topical term or geographic name as entry element | Inorganic Chemistry. |
| Topical term or geographic name as entry element | Organic Chemistry. |
| Topical term or geographic name as entry element | Physical Chemistry. |
| 710 2# - | |
| Corporate name or jurisdiction name as entry element | SpringerLink (Online service) |
| 856 40 - | |
| Uniform Resource Identifier | https://doi.org/10.1007/978-3-658-31281-7 |
| 100 1# - MAIN ENTRY--PERSONAL NAME | |
| -- | author. |
| -- | aut |
| -- | http://id.loc.gov/vocabulary/relators/aut |
| 245 10 - TITLE STATEMENT | |
| -- | [electronic resource] : |
| 264 #1 - | |
| -- | Wiesbaden : |
| -- | Springer Fachmedien Wiesbaden : |
| -- | Imprint: Springer Spektrum, |
| -- | 2020. |
| 336 ## - | |
| -- | text |
| -- | txt |
| -- | rdacontent |
| 337 ## - | |
| -- | computer |
| -- | c |
| -- | rdamedia |
| 338 ## - | |
| -- | online resource |
| -- | cr |
| -- | rdacarrier |
| 347 ## - | |
| -- | text file |
| -- | |
| -- | rda |
| 490 1# - | |
| -- | BestMasters, |
| -- | 2625-3615 |
| 520 ## - | |
| -- | 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. |
| -- | https://scigraph.springernature.com/ontologies/product-market-codes/C13009 |
| -- | https://scigraph.springernature.com/ontologies/product-market-codes/C25007 |
| -- | https://scigraph.springernature.com/ontologies/product-market-codes/C16008 |
| -- | https://scigraph.springernature.com/ontologies/product-market-codes/C19007 |
| -- | https://scigraph.springernature.com/ontologies/product-market-codes/C21001 |
| 773 0# - | |
| -- | Springer Nature eBook |
| 776 08 - | |
| -- | Printed edition: |
| -- | 9783658312800 |
| -- | Printed edition: |
| -- | 9783658312824 |
| 830 #0 - | |
| -- | BestMasters, |
| -- | 2625-3615 |
| 912 ## - | |
| -- | ZDB-2-CMS |
| -- | ZDB-2-SXC |
| 950 ## - | |
| -- | Chemistry and Materials Science (SpringerNature-11644) |
| -- | Chemistry and Material Science (R0) (SpringerNature-43709) |
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