ORCID Profile
0000-0002-0293-6959
Current Organisation
Leibniz Universität Hannover
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Publisher: The Royal Society of Chemistry
Date: 19-12-2022
DOI: 10.1039/9781839169342-00024
Abstract: Quantum-mechanical and classical embedding schemes both employ effective operators that incorporate the environmental effects for local properties. Despite their common goal, the two methods follow rather different philosophies: quantum-mechanical density-based embedding schemes aim at a reformulation of density-functional theory methods through a subsystem formalism, while in classical polarizable embedding models, perturbation theory is employed to derive and parametrize the effective operators. In this book chapter, we derive these two methodologies in a common framework, highlighting the common ideas as well as differences between them. We further review the latest extensions to these methodologies as well as recent applications to local absorption properties of small molecules as well as the green fluorescent protein.
Publisher: Wiley
Date: 21-08-2017
Abstract: We report the findings of our experimental and theoretical investigations into the properties of pyridinium enolates and their potential utility in light‐harvesting applications, such as in luminescent solar concentrators (LSCs). We present the synthesis, structures, photophysical characterization, and wavefunction‐based quantum‐chemical studies of five cyclobetaines. The performance of an LSC device incorporating one of these cyclobetaines is shown to be comparable to state‐of‐the‐art devices.
Publisher: Wiley
Date: 21-08-2017
Abstract: Die Ergebnisse experimenteller und theoretischer Untersuchungen der Eigenschaften von Pyridiniumenolaten werden vorgestellt, und ihre potenzielle Nutzbarkeit in Lichtsammelanwendungen, insbesondere lumineszierenden Solarkonzentratoren (LSCs), wird demonstriert. Synthesen, Strukturen, photophysikalische Charakterisierung und wellenfunktionsbasierte quantenchemische Studien für fünf Cyclobetaine werden präsentiert und die Leistungsfähigkeit einer LSC‐Apparatur, die eines dieser Cyclobetaine enthält, wird mit dem aktuellen Stand der Technik verglichen.
Publisher: Springer Science and Business Media LLC
Date: 2001
Publisher: Springer Science and Business Media LLC
Date: 06-10-2000
Publisher: American Chemical Society (ACS)
Date: 03-07-2023
No related grants have been discovered for Marina Jansen.