New Approach To Understanding the Experimental 133Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 127; no. 4; pp. 973 - 986
• Main Authors: Ohkubo, Takahiro, Takei, Akihiro, Tachi, Yukio, Fukatsu, Yuta, Deguchi, Kenzo, Ohki, Shinobu, Shimizu, Tadashi
• Format: Journal Article
• Language: English
• Published: American Chemical Society 02.02.2023
• Subjects: A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters

Structural determination of adsorbed atoms on layered structures such as clay minerals is a complex subject. Radioactive cesium (Cs) is an important element for environmental conservation, so it is vital to understand its adsorption structure on clay. The nuclear magnetic resonance (NMR) parameters...