Matches in SemOpenAlex for { <https://semopenalex.org/work/W2897718002> ?p ?o ?g. }
- W2897718002 endingPage "41" @default.
- W2897718002 startingPage "33" @default.
- W2897718002 abstract "For studying electrode and electrolyte materials for lithium ion batteries, solid-state (SS) nuclear magnetic resonance (NMR) of lithium moves into focus of current research. Theoretical simulations of magnetic resonance parameters facilitate the analysis and interpretation of experimental Li SS-NMR spectra and provide unique insight into physical and chemical processes that are determining the spectral profile. In the present paper, the accuracy and reliability of the theoretical simulation methods of Li chemical shielding values is benchmarked by establishing a reference scale for Li SS-NMR of diamagnetic compounds. The impact of geometry, ionic mobility and relativity are discussed. Eventually, the simulation methods are applied to the more complex lithium titanate spinel (Li4Ti5O12, LTO), which is a widely discussed battery anode material. Simulation of the Li SS-NMR spectrum shows that the commonly adopted approach of assigning the resonances to individual crystallographic sites is not unambiguous." @default.
- W2897718002 created "2018-10-26" @default.
- W2897718002 creator A5004695040 @default.
- W2897718002 creator A5024866637 @default.
- W2897718002 creator A5029944987 @default.
- W2897718002 creator A5031236316 @default.
- W2897718002 creator A5057691169 @default.
- W2897718002 creator A5068799009 @default.
- W2897718002 creator A5088649229 @default.
- W2897718002 date "2018-12-01" @default.
- W2897718002 modified "2023-09-29" @default.
- W2897718002 title "Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations" @default.
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