153 citations · 504 across the 15 of their papers we have counts for
15 papers
Towards viable H storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo
Yasmine S. Al-Hamdani, Dario Alfè, Andrea Zen
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO emissions. However, the current storage mechanism of hydrogen molecules in ca…
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mole…
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…
Cooperative CO capture via oxalate formation on metal-decorated graphene
Inioluwa Christianah Popoola, Benjamin Xu Shi, Fabian Berger +5
CO capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO emissions. However, significant gaps rem…
Unravelling H chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
Yasmine S. Al-Hamdani, Andrea Zen, Dario Alfé
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrog…
Mechanisms of adsorbing hydrogen gas on metal decorated graphene
Yasmine S. Al-Hamdani, Andrea Zen, Angelos Michaelides +1
Hydrogen is a key player in global strategies to reduce greenhouse gas emissions. In order to make hydrogen a widely-used fuel, we require more efficient methods of storing it than…
High-quality hexagonal boron nitride from 2D distillation
Huanyao Cun, Zichun Miao, Adrian Hemmi +4
The production of high-quality two-dimensional (2D) materials is essential for the ultimate performance of single layers and their hybrids. Hexagonal boron nitride (h-BN) is forese…
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…
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè +8
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a comple…
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…
How strongly do hydrogen and water molecules stick to carbon nanomaterials?
Yasmine S. Al-Hamdani, Dario Alfè, Angelos Michaelides
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However…
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…
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules
Yasmine S. Al-Hamdani, Dario Alfè, O. Anatole von Lilienfeld +1
Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still ho…
Water on hexagonal boron nitride from diffusion Monte Carlo
Yasmine S. Al-Hamdani, Ming Ma, Dario Alfè +2
Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here we…