New theoretical methods for the exploration of functional landscapes
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- 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.…
Autor(en): | Merle I. S. RöhrORCiD |
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URN: | urn:nbn:de:bvb:20-opus-257682 |
Dokumentart: | Artikel / Aufsatz in einer Zeitschrift |
Institute der Universität: | Fakultät für Chemie und Pharmazie / Institut für Organische Chemie |
Sprache der Veröffentlichung: | Englisch |
Titel des übergeordneten Werkes / der Zeitschrift (Englisch): | International Journal of Quantum Chemistry |
Erscheinungsjahr: | 2021 |
Band / Jahrgang: | 121 |
Heft / Ausgabe: | 24 |
Aufsatznummer: | e26747 |
Originalveröffentlichung / Quelle: | International Journal of Quantum Chemistry 2021, 121(24):e26747. DOI: 10.1002/qua.26747 |
DOI: | https://doi.org/10.1002/qua.26747 |
Allgemeine fachliche Zuordnung (DDC-Klassifikation): | 5 Naturwissenschaften und Mathematik / 54 Chemie / 547 Organische Chemie |
Freie Schlagwort(e): | electronic collective variables; electronic wavefunction; metadynamics; structure–function relation |
Datum der Freischaltung: | 23.03.2022 |
Lizenz (Deutsch): | CC BY-NC: Creative-Commons-Lizenz: Namensnennung, Nicht kommerziell 4.0 International |