Currently researching the doping of carbonaceous systems (e.g. benzene, graphene…) with boron nitride. In this way, the doping is isoelectronic and geometries are not significantly affected, yet the chemistry can be tuned. I am particularly interested in exploring the effects of boron nitride doping on the interactions with water; including binding and dissociation. Another important focus of my work is benchmarking DFT exchange correlation functionals for dispersion dominated systems using quantum chemical calculations (i.e. MP2 and CCSD(T)) and quantum Monte Carlo.
- Y. S. Al-Hamdani, D. Alfè, O. A. von Lilienfeld, and A. Michaelides, J. Chem. Phys. 144, 154706 (2016). Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules.
- Y. S. Al-Hamdani, M. Ma, D. Alfè, O. A. von Lilienfeld, and A. Michaelides, J. Chem. Phys. 142, 181101 (2015). Water on hexagonal boron nitride from diffusion Monte Carlo,
- Y. S. Al-Hamdani, D. Alfè, O. A. von Lilienfeld, and A. Michaelides, J. Chem. Phys. 141, 18C530 (2014). Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding.
- M.Res. Molecular Modelling and Materials Science (Distinction), University College London (2013)
- M.Sci. Chemistry with Maths (1st Class), University College London (2012)