New theoretical methods for the exploration of functional landscapes

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 ther...

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Veröffentlicht in:	International journal of quantum chemistry 2021-12, Vol.121 (24), p.n/a
1. Verfasser:	Röhr, Merle I. S.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Electron states electronic collective variables electronic wavefunction Mathematical analysis metadynamics Molecular structure Physical chemistry Potential energy Quantum physics structure–function relation Wave functions
Online-Zugang:	Volltext
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