Computational approaches can also be used to identify suitable surface terminations for selective ALD. The deposition of Al2O3 from TMA and water has been theoretically investigated by Longo et al. with a systematic analysis of the influence of surface termination, surface defects and doping on the deposition selectivity. The ALD conditions were modelled here using ab initio thermodynamics which is common in heterogeneous catalysis but has rarely been applied in AS-ALD modelling.