55 citations · 157 across the 9 of their papers we have counts for
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cond-mat.mtrl-sci2016★ 2 cited
Energetics of H clusters from density functional and coupled cluster theories
J. R. Trail, P. López Ríos, R. J. Needs
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of so…
cond-mat.mtrl-sci2016★ 52 cited
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO polymorphs
John Trail, Bartomeu Monserrat, Pablo López Ríos +2
The relative energies of the low-pressure rutile, anatase, and brookite polymorphs and the high-pressure columbite polymorph of TiO have been calculated as a function of temper…