DOI: 10.1039/d3cp03053a ISSN:
Unravelling the effect of paramagnetic Ni2+ on the 13C NMR shift tensor for carbonate in Mg2−xNixAl layered double hydroxides by quantum-chemical computations
Megha Mohan, Anders B. A. Andersen, Jiří Mareš, Nicholai Daugaard Jensen, Ulla Gro Nielsen, Juha Vaara- Physical and Theoretical Chemistry
- General Physics and Astronomy
Developed multi-step computational protocol successfully models the 13C NMR shielding tensor of carbonate in paramagnetic Mg2−xNixAl-LDH.