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Anglický jazyk
Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme
Autor: Maximilian Scheurer
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.... Viac o knihe
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O knihe
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.
- Vydavateľstvo: Springer Fachmedien Wiesbaden
- Rok vydania: 2020
- Formát: Paperback
- Rozmer: 210 x 148 mm
- Jazyk: Anglický jazyk
- ISBN: 9783658312800
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