153 citations · 504 across the 15 of their papers we have counts for
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Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
Benjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani +3
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many m…
Interactions between Large Molecules: Puzzle for Reference Quantum-Mechanical Methods
Yasmine S. Al-Hamdani, Péter R. Nagy, Dennis Barton +3
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and co…
Coulomb Interactions between Dipolar Quantum Fluctuations in van der Waals Bound Molecules and Materials
Martin Stöhr, Mainak Sadhukhan, Yasmine S. Al-Hamdani +2
Mutual Coulomb interactions between electrons lead to a plethora of interesting physical and chemical effects, especially if those interactions involve many fluctuating electrons o…
Exploring water adsorption on isoelectronically doped graphene using alchemical derivatives
Yasmine S. Al-Hamdani, Angelos Michaelides, O. Anatole von Lilienfeld
The design and production of novel 2-dimensional materials has seen great progress in the last decade, prompting further exploration of the chemistry of such materials. Doping and…
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
Yasmine S. Al-Hamdani, Dario Alfè, O. Anatole von Lilienfeld +1
Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces whereas, the role of exchange has…