166 citations · 1.1k across the 22 of their papers we have counts for
3 papers · 1 filter
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè +8
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a comple…
Protecting a diamond quantum memory by charge state control
Matthias Pfender, Nabeel Aslam, Patrick Simon +17
In recent years, solid-state spin systems have emerged as promising candidates for quantum information processing (QIP). Prominent examples are the Nitrogen-Vacancy (NV) center in…
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
Theodoros Tsatsoulis, Felix Hummel, Denis Usvyat +7
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theor…