For TMPS as SMI, Yarbrough et al. found chemisorption on SiO2 (NGS) while physisorption was found on Cu (GS). Here, the criterion of using the DFT-D3 component of the computed adsorption energy as indicator for a physisorbed species was introduced which had been introduced in surface science studies before. The resulting inhibitor layer might not be dense enough to achieve blocking after deposition. Several densification mechanisms have been studied computationally. Hydrolysis can be used to reduce the size of the SMI and have it pack more closely. Condensation reactions were proposed for methoxysilane precursors to form siloxanes at the surface after hydrolyzing one methoxy group into an OH-group, albeit with a sizable barrier of ca. 130 kJ•mol -1 . Experiments did not show these condensation products yet. What has hardly been done up to now is making use of the advantage of computational methods to screen a large number of inhibitor candidates to propose them for experimental AS-ALD investigations. While the general criteria for a good inhibitor have been outlined in several studies, the detailed chemical reactivity knowledge required to design an inhibitor and the many factors influencing this reactivity for a certain combination of GS/NGS make screening difficult. One recent study by the Shong group tested the ability of machine learning approaches to explore molecular design descriptors for precursors It will need to be shown if the results help to improve experiments and if this approach can be applied successfully to inhibitor design as well.