191 citations · 1.1k across the 12 of their papers we have counts for
5 papers · 1 filter
Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: rSCAN+rVV10
Jinliang Ning, Manish Kothakonda, James W. Furness +5
SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types…
Interaction between water and carbon nanostructures: How good are current density functional approximations?
Jan Gerit Brandenburg, Andrea Zen, Dario Alfè +1
Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp-bonded carbon…
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner +6
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption…
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…
Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
J. G. Brandenburg, J. E. Bates, A. Ruzsinszky +2
The strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, J. P. Perdew \textit{Phys. Rev. Lett.} {\bf 115}, 036402 (2015)] obeys…