| 초록 |
Following the recent terrorist assaults by Novichok agents and the subsequent decomposition operations, it is clear how critical it is to understand the structure of an unknown nerve toxin. The OPCW updated the CWC schedule 1 list to combat the ongoing threat of new types of nerve agents. However, its information is ambiguous, and its probable structures number in the thousands, making it nearly impossible to synthesis, analyze, and save the spectra as a dataset. We successfully set up the NMR/IR prediction method Novichok candidates using density functional study (DFT) calculation to reduce the effort required. |
