That the usage of ESA can be helpful to rationalize findings was shown for AS-ALD of MnOx on Pt and Cu (GS) vs. SiO2 (NGS), where selectivity was found to be negatively correlated to electronegativity differences of the M-O bond based on thermodynamic computations. Also, the usage of surface acidity as a descriptor for the selectivity of basic oxides (GS) compared to acidic oxides (NGS) was based on atomic partial charge analysis. The investigation of different surface terminations for reaching area-selectivity is a major topic in computational studies. In addition to the studies outlined in the previous section, the variation of surface termination on silicon and silicon oxide has been analyzed in several studies. Hydrogentermination of Si(100) and Si (111) has been found to be a good way to create an NGS for ALD of TiO2 (GS: bare Si or HO-Si ) and Al2O3 (GS: bare Si or HO-Si ), while it acts as GS for metal deposition (ALD of Co, Ru ) against SiO2. Further selective deposition on two dielectric surfaces was shown for ALD of SiO2 on SiO2 and not on SiN using di(isopropylamino)silane (DIPAS) or 1,2-bis(diisopropylamino)disilane (BDIPADS) as precursors , ALD of Al2O3 on TiO2 and not on Si, and ALD of HfO2 on TiN and not on SiO2. A comparison of various basic (GS) and acidic (NGS) oxide surfaces was investigated for ALD of Ta2O5 were surface acidity was found to be a good descriptor of the observed selectivity. For selective deposition on metals, while not depositing on dielectrics, computational investigations helped to understand the selectivity of MnOx deposition on Pt and Cu and not on SiO2, and for Ru deposition on W and not on SiO2 and TiN. In these cases, thermodynamic preference for the precursor adsorption on the GS was found as well as lower reaction barriers (kinetic preference). But also the inverse selectivity of ALD on dielectrics and not on metals was analyzed for TMA deposition on SiO2 and not on Pt or not on W, TaOx on SiO2 and not on Cu. For the Cu surface, it was found that a co-reactant (ethanol) was important to reduce the oxide layer and decrease reactivity of the NGS to achieve selectivity. The native oxide termination including OHgroups did not lead to a selective deposition. The removal of the oxide layerhere via plasma treatmentwas also found to be important to make W an NGS.