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18 papers · 1 filter
Classical quantum friction at water-carbon interfaces
Anna T. Bui, Fabian L. Thiemann, Angelos Michaelides +1
Friction at water-carbon interfaces remains a major puzzle with theories and simulations unable to explain experimental trends in nanoscale waterflow. A recent theoretical framewor…
Intense γ-photon and high-energy electron production by neutron irradiation: effects of nuclear excitations on reactor materials
Luca Reali, Mark R. Gilbert, Max Boleininger +1
The effects of neutron irradiation on materials are often interpreted in terms of atomic recoils, initiated by neutron impacts and producing crystal lattice defects. In addition, t…
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…
Identifying the ground state structures of point defects in solids
Irea Mosquera-Lois, Seán R. Kavanagh, Aron Walsh +1
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard…
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…
Spectroscopy from Machine Learning by Accurately Representing the Atomic Polar Tensor
Philipp Schienbein
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand…