In this research area, the modeling of the surface coverage with kMC or stochastic models is getting more common. However, most studies use DFT-based approaches for a microscopic picture of AS-ALD related chemistry in a single-adsorbate approach. Sometimes, both approaches are combined. Similar to intrinsically selective AS-ALD modelling, the slab approach is used in most studies, however, cluster models are still quite popular for silicon surfaces with different terminations. In early studies, the experimentally used inhibitors were likewise truncated due to limited computational capabilities. This is nowadays only done for polymers, or series of compounds. The majority of slab studies used the PBE density functional (one used BEEF-vdW, one used PBEsol). But especially for cluster studies, other density functionals were also applied (B3LYP, M06(-2X,-L), B97). Several flavors of correcting for missing dispersion interaction were used. Most common is the DFT-D3 correction as in most material science studies. The usage of doublezeta basis sets is still common in cluster computations. The cutoff energy for plane-wave basis sets in slab calculations varied from 400-550 eV. Most slab calculations used the program package VASP, but also other codes (CP2K, QUANTUMESPRESSO, AMS) are reported. For cluster calculations, GAUSSIAN is the dominating code, with AMS or Q-CHEM being used in some studies. The reporting of electronic energy differences (ΔE) is also the most common approach in this field, but Gibbs energies (ΔG) are reported quite often as well. Surprisingly at first, this was more common in early studies and is now done less regularly. This is explained by slab computations becoming the standard approach for surface reactivity and the much higher computational demand to compute Gibbs energies for this approach (see section 2.8.2). The major approaches to develop inhibitors are based on SAMs and SMIs as outlined in section 0.