1 article(s) from Rinke, Patrick
Structure search with BOSS (blue) and DFT (red). (I) The PES is sampled with BOSS by calculating en...
Jump to Figure 1
BOSS workflow and example performance. (a) Basic principle of the BOSS method, in which Bayesian op...
Jump to Figure 2
Degrees of freedom for the minimum energy search. (a) Three methyl group rotation angles θ, φ and ω...
Jump to Figure 3
Energy landscapes from preparatory BOSS simulations. (a) θ–ω 2D cross section of the 3D PES in the ...
Jump to Figure 4
Energetics of adsorption and mobility for surface adsorbates. (a) Adsorption energies (Eads) of the...
Jump to Figure 5
Relaxed stable adsorbate structures of camphor on Cu(111) in the 6D search, showing (a) chemisorpti...
Jump to Figure 6
Electronic properties of different camphor adsorbates. (a) The sum of partial charges (Δq) in the a...
Jump to Figure 7
Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140
Subscribe to our Latest Articles RSS Feed.
Register and get informed about new articles.
Follow the Beilstein-Institut