Blind Search for Complex Chemical Pathways Using Harmonic Linear Discriminant Analysis

Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable intermediates, while computer simulations often rely upon a good ini...

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Veröffentlicht in:	Journal of chemical theory and computation 2019-08, Vol.15 (8), p.4507-4515
Hauptverfasser:	Rizzi, Valerio, Mendels, Dan, Sicilia, Emilia, Parrinello, Michele
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Chemical reactions Complexity Computer simulation Discriminant analysis Molecular dynamics Organic chemistry Reaction mechanisms Searching Variations
Online-Zugang:	Volltext
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