Details

Autor(en) / Beteiligte

• Scheurer, Maximilian

Titel

Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme : Investigating Photoexcitations in Large Biomolecular Systems [electronic resource]

Auflage

1st ed. 2020

Ort / Verlag

Wiesbaden : Springer Fachmedien Wiesbaden

Erscheinungsjahr

2020

Link zum Volltext

• SpringerLink Books - AutoHoldings

Beschreibungen/Notizen

• Comprehensive Introduction to Polarizable Embedding Models -- Derivation of the Perturbative PE-ADC Approach and Benchmark -- Case Study of a Flavoprotein Quenching Mechanism.
• 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.