The accuracy of carbon-13 NMR magnetic-shielding tensors calculated using periodic DFT: a case study on the distinction of crystalline serine phases | Synapse
February 19, 2026Open Access
The accuracy of carbon-13 NMR magnetic-shielding tensors calculated using periodic DFT: a case study on the distinction of crystalline serine phases
Key Points
The research aims to evaluate the accuracy of carbon-13 magnetic-shielding tensors calculated using periodic DFT for crystalline serine phases.
Utilized periodic density functional theory (DFT) calculations
Analyzed magnetic-shielding tensors for different crystalline phases of serine
Conducted comparative analysis with experimental data
Successfully distinguished between different crystalline phases of serine
Demonstrated high accuracy of DFT-calculated tensors compared to experimental results
Abstract
Crystalline serine phases have been unambigously distinguished by experimental and DFT-calculated carbon-13 magnetic-shielding tensors.