
Keywords: سطح انرژی بالقوه (PES); Allicin; Garlic; 2-Propene-1-sulphinothioic acid S-2-propenyl ester; Disulphides; Disulphide bond (bridge); Carâ¿¿Parrinello molecular dynamics (CPMD); Electron localization function (ELF); Potential energy surface (PES);