| Description |
1 online resource (x, 97 pages) : illustrations |
| Series |
BestMasters |
|
BestMasters.
|
| Contents |
Comprehensive Introduction to Polarizable Embedding Models -- Derivation of the Perturbative PE-ADC Approach and Benchmark -- Case Study of a Flavoprotein Quenching Mechanism |
| Summary |
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 molecules 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 |
| Bibliography |
Includes bibliographical references |
| Notes |
Online resource; title from digital title page (viewed on September 08, 2020) |
| Subject |
Photoelectrochemistry -- Mathematical models
|
|
Electronic excitation -- Mathematical models
|
|
Biomolecules -- Mathematical models
|
|
Biomolecules -- Mathematical models
|
| Form |
Electronic book
|
| ISBN |
9783658312817 |
|
3658312815 |
|
