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New theoretical methods for the exploration of functional landscapes.
- Source :
-
International Journal of Quantum Chemistry . 12/15/2021, Vol. 121 Issue 24, p1-9. 9p. - Publication Year :
- 2021
-
Abstract
- 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. 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *POTENTIAL energy surfaces
*LANDSCAPES
Subjects
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 121
- Issue :
- 24
- Database :
- Academic Search Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 153479551
- Full Text :
- https://doi.org/10.1002/qua.26747