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1 article(s) from Todorović, Milica

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

Jari Järvi,
Patrick Rinke and
Milica Todorović

Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140

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Figure 1: Structure search with BOSS (blue) and DFT (red). (I) The PES is sampled with BOSS by calculating en...

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Figure 2: BOSS workflow and example performance. (a) Basic principle of the BOSS method, in which Bayesian op...

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Figure 3: Degrees of freedom for the minimum energy search. (a) Three methyl group rotation angles θ, φ and ω...

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Figure 4: Energy landscapes from preparatory BOSS simulations. (a) θ–ω 2D cross section of the 3D PES in the ...

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Figure 5: Energetics of adsorption and mobility for surface adsorbates. (a) Adsorption energies (E_ads) of the...

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Figure 6: Relaxed stable adsorbate structures of camphor on Cu(111) in the 6D search, showing (a) chemisorpti...

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Figure 7: Electronic properties of different camphor adsorbates. (a) The sum of partial charges (Δq) in the a...

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Published 19 Oct 2020

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