The shift in the academic AS-ALD community from SAMs to SMIs is also reflected in the computational modelling. The vast majority of studies deal with SMI-based approaches (Tab. 1). The major advantage of SMIs is the direct application from the gas phase while SAMs usually require wet chemical application. The first study in this field by Mameli et al. investigates an SMI where many aspects of computational modelling have been examined over the years: acetylacetone (Hacac). This inhibitor was proposed earlier for AS-ALD in an experimental study by Yanguas-Gil et al. Fig. . DFT (GGA/PBE-D3) paths for the acetylacetone (Hacac) adsorption on (a) Al2O3 and (b) SiO2 surfaces. Stationary points are marked by colored dots corresponding to the insets below. Color code: silicon, pink; aluminum, light gray; hydrogen, white; oxygen, red; carbon, gray. Reprint with permission from reference [69].