Time SOAP: Tracking high-dimensional fluctuations in complex molecular systems via time variations of SOAP spectra

Many molecular systems and physical phenomena are controlled by local fluctuations and microscopic dynamical rearrangements of the constitutive interacting units that are often difficult to detect. This is the case, for example, of phase transitions, phase equilibria, nucleation events, and defect p...

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Veröffentlicht in:	The Journal of chemical physics 2023-06, Vol.158 (21)
Hauptverfasser:	Caruso, Cristina, Cardellini, Annalisa, Crippa, Martina, Rapetti, Daniele, Pavan, Giovanni M.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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