Issue 100, 2022

Spatial arrangement of dynamic surface species from solid-state NMR and machine learning-accelerated MD simulations

Abstract

The surface arrangement of motional organic functionalities is explored by experimental dipolar coupling measurements and the prediction of motionally-averaged coupling constant from molecular dynamics simulations. The use of machine learning potentials was key to reaching the timescale required. The distance between dynamic surface species are important in cooperative heterogeneous catalysis.

Graphical abstract: Spatial arrangement of dynamic surface species from solid-state NMR and machine learning-accelerated MD simulations

Supplementary files

Article information

Article type
Communication
Submitted
28 Oct 2022
Accepted
23 Nov 2022
First published
23 Nov 2022

Chem. Commun., 2022,58, 13939-13942

Author version available

Spatial arrangement of dynamic surface species from solid-state NMR and machine learning-accelerated MD simulations

T. Kobayashi, D. Liu and F. A. Perras, Chem. Commun., 2022, 58, 13939 DOI: 10.1039/D2CC05861H

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