954 citations · 2.7k across the 30 of their papers we have counts for
4 papers · 1 filter
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…
DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
Flaviano Della Pia, Andrea Zen, Dario Alfè +1
Ice is one of the most important and interesting molecular crystals exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now twenty distinct polymor…
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin Xu Shi, Venkat Kapil, Andrea Zen +3
The O vacancy (Ov) formation energy, , is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catal…
Long range ionic and short range hydration effects govern strongly anisotropic clay nanoparticle interactions
Andrea Zen, Tai Bui, Tran Thi Bao Le +6
The aggregation of clay particles in aqueous solution is a ubiquitous everyday process of broad environmental and technological importance. However, it is poorly understood at the…