747 citations · 5.3k across the 57 of their papers we have counts for
57 papers
Spin-Flop Ordering from Frustrated Ferro- and Antiferromagnetic Interactions: A Combined Theoretical and Experimental Study of a Monolayer
C. Grazioli, Dario Alfè, S. R. Krishnakumar +8
The occurrence of a noncollinear magnetic structure at a Mn monolayer grown epitaxially on Fe(100) is predicted theoretically, using spinor density-functional theory, and observed…
Interfacial two-dimensional oxide enhances photocatalytic activity of graphene/titania via electronic structure modification
Dario De Angelis, Francesco Presel, Naila Jabeen +8
A two-dimensional layer of oxide reveals itself as a essential element to drive the photocatalytic activity in a nanostructured hybrid material, which combines high-quality epitaxi…
Influence of oxygen on electronic correlation and transport in iron in the outer Earth's core
German G. Blesio, Leonid V. Pourovskii, Markus Aichhorn +3
Knowing the transport properties of iron under realistic conditions present in the Earth's core is essential for the geophysical modeling of Earth's magnetic field generation. Besi…
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…
Structure of graphene and a surface carbide grown on the (0001) surface of rhenium
Estelle Mazaleyrat, Monica Pozzo, Dario Alfè +7
Transition metal surfaces catalyse a broad range of thermally-activated reactions involving carbon-containing-species -- from atomic carbon to small hydrocarbons or organic molecul…