NMR spectrum prediction for dynamic molecules by machine learning: A case study of trefoil knot molecule

Nuclear magnetic resonance (NMR) spectroscopy is one of the indispensable techniques in chemistry because it enables us to obtain accurate information on the chemical, electronic, and dynamic properties of molecules. Computational simulation of the NMR spectra requires time-consuming density functio...

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Veröffentlicht in:	The Journal of chemical physics 2023-05, Vol.158 (19)
Hauptverfasser:	Tsitsvero, Mikhail, Pirillo, Jenny, Hijikata, Yuh, Komatsuzaki, Tamiki
Format:	Artikel
Sprache:	eng
Schlagworte:	Benzene Chemical equilibrium Density functional theory Gaussian process Kernels Knots Machine learning Molecular dynamics NMR NMR spectroscopy Nuclear magnetic resonance Nuclear spin Protons
Online-Zugang:	Volltext
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