81 citations · 144 across the 5 of their papers we have counts for
5 papers
Building machine learning force fields for nanoclusters
Claudio Zeni, Kevin Rossi, Aldo Glielmo +4
We assess Gaussian process (GP) regression as a technique to model interatomic forces in metal nanoclusters by analysing the performance of 2-body, 3-body and many-body kernel func…
Characterizing the greater-than-bulk melting behaviour of Ga-Al nanoalloys
Udbhav Ojha, Nicola Gaston
Phase diagrams are the most reliable way of predicting phase changes in a system. In this work, we create the phase diagram of the Ga(20-x)Al(x)+ bimetallic cluster system, for whi…
Al20+ does melt, albeit above the bulk melting temperature of aluminium
Udbhav Ojha, Krista G. Steenbergen, Nicola Gaston
Employing first principles parallel tempering molecular dynamics in the microcanonical ensemble, we report the presence of a clear solid-liquid-like melting transition in Al20+ clu…
Possible very high transition temperatures in the infinite-layer ACuO cuprate superconductor for A={Mg, Ca, Sr, Ba}: A DFT study
B. P. P. Mallett, N. Gaston, J. G. Storey +3
We show from a bond valence sum correlation that very high superconducting values should be found in optimally hole-doped infinite-layer ACuO cuprates - up to 160…
The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury
Beate Paulus, Krzysztof Rosciszewski, Nicola Gaston +2
A many-body expansion for mercury clusters of the form E = \sum_{i<j}Δε_{ij} + \sum_{i<j<k}Δε_{ijk} + ... \quad, does not converge smoothly with increasing cluster size towards the…