Polarizable embedding for the algebraic-diagrammatic construction scheme : investigating photoexcitations in large biomolecular systems

Polarizable embedding for the algebraic-diagrammatic construction scheme : investigating photoexcitations in large biomolecular systems / 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. For high-level modeling of the molecules excit...

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Bibliographic Details
Main Author: Scheurer, Maximilian (Author)
Format: eBook
Language:English
Published: Wiesbaden, Germany : Springer Spektrum, [2020]
Series:BestMasters.
Subjects:
Photoelectrochemistry > Mathematical models.
Electronic excitation > Mathematical models.
Biomolecules > Mathematical models.
Biomolecules > Mathematical models
Online Access:Click for online access
Table of Contents:
  • Comprehensive Introduction to Polarizable Embedding Models
  • Derivation of the Perturbative PE-ADC Approach and Benchmark
  • Case Study of a Flavoprotein Quenching Mechanism.

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