- search hit 1 of 1
New theoretical methods for the exploration of functional landscapes
Please always quote using this URN: urn:nbn:de:bvb:20-opus-257682
- Molecular functionality can be often directly attributed to given properties of the electronic wavefunction. Analogous to the potential energy surface, these properties can be represented as a function of the nuclear coordinates, giving rise to molecular “functional landscapes.” However, so far there has been no possibility for their systematic investigation. This perspective aims to discuss the development of new theoretical methods based on the multistate extension of the metadynamics approach, employing electronic collective variables. ThisMolecular functionality can be often directly attributed to given properties of the electronic wavefunction. Analogous to the potential energy surface, these properties can be represented as a function of the nuclear coordinates, giving rise to molecular “functional landscapes.” However, so far there has been no possibility for their systematic investigation. This perspective aims to discuss the development of new theoretical methods based on the multistate extension of the metadynamics approach, employing electronic collective variables. This emerging methodology allows to explore functional landscapes and to gain a deeper understanding of the structure–function relation in molecules and complex molecular systems in the ground and excited electronic state.…
Author: | Merle I. S. RöhrORCiD |
---|---|
URN: | urn:nbn:de:bvb:20-opus-257682 |
Document Type: | Journal article |
Faculties: | Fakultät für Chemie und Pharmazie / Institut für Organische Chemie |
Language: | English |
Parent Title (English): | International Journal of Quantum Chemistry |
Year of Completion: | 2021 |
Volume: | 121 |
Issue: | 24 |
Article Number: | e26747 |
Source: | International Journal of Quantum Chemistry 2021, 121(24):e26747. DOI: 10.1002/qua.26747 |
DOI: | https://doi.org/10.1002/qua.26747 |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 547 Organische Chemie |
Tag: | electronic collective variables; electronic wavefunction; metadynamics; structure–function relation |
Release Date: | 2022/03/23 |
Licence (German): | CC BY-NC: Creative-Commons-Lizenz: Namensnennung, Nicht kommerziell 4.0 International |