New Approach To Understanding the Experimental 133Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations.
Ohkubo T, Takei A, Tachi Y, Fukatsu Y, Deguchi K, Ohki S, Shimizu T.
Ohkubo T, et al.
J Phys Chem A. 2023 Feb 2;127(4):973-986. doi: 10.1021/acs.jpca.2c08880. Epub 2023 Jan 19.
J Phys Chem A. 2023.
PMID: 36657157
Inverse analysis is applied to montmorillonite, and the resultant Cs positions are found to be consistent with previous results (Ohkubo, T.; et al. J. Phys. Chem. A 2018, 122, 9326-9337). The Cs positions on saponite clay are also clarified from experimentally obser …
Inverse analysis is applied to montmorillonite, and the resultant Cs positions are found to be consistent with previous results (Ohkubo …