%0 Generic
%A Klein, Mas
%A Pidko, Evgeny
%A Kolganov, Alexander
%D 2025
%T Data underlying the publication "Ground-up generation of periodic slab models of dehydroxylated amorphous silica of varying roughness"
%U 
%R 10.4121/b8b88018-26a2-41cf-b5cc-10627cb94c05.v1
%K Amorphous silicon dioxide
%K Molecular dynamics
%K Surface chemistry
%K Semi-empirical DFT
%K Computational chemistry
%X <p>Raw data used to generate the structures of the low-OH coverage amorphous silica models. The data set includes the dry structures structures derived from the force-field “melt-and-quench” simulations, the saturated structures with the optimization trajectories calculated on the DFTB level and calculated phonon modes for the selected subset of surfaces. Also, this dataset includes the code used to saturate the surfaces.</p>
%I 4TU.ResearchData