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.
Produkteigenschaften
- Artikelnummer: 9783658312800
- Medium: Buch
- ISBN: 978-3-658-31280-0
- Verlag: Springer
- Erscheinungstermin: 29.07.2020
- Sprache(n): Englisch
- Auflage: 1. Auflage 2020
- Serie: BestMasters
- Produktform: Kartoniert, Paperback
- Gewicht: 152 g
- Seiten: 97
- Format (B x H x T): 148 x 210 x 7 mm
- Ausgabetyp: Kein, Unbekannt