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ZENODO
Dataset . 2022
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2022
License: CC BY
Data sources: ZENODO
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Exploring the conformers of an organic adsorbate on a metal cluster with Bayesian optimization

Authors: Lincan Fang; Xiaomi Guo; Milica Todorović; Patrick Rinke; Xi Chen;

Exploring the conformers of an organic adsorbate on a metal cluster with Bayesian optimization

Abstract

[1] Lincan Fang, Xiaomi Guo, Milica Todorovic, Patrick Rinke, Xi Chen. Exploring the conformers of an organic adsorbate on a metal cluster with Bayesian optimization This dataset shows 1000 sampling points in the configuration space of the cysteine ligand binding with the S site of Au25S18 cluster. For Au25S18 cluster, there are two inequivalent S sites (Au-S-Au-S-Au-S-Au arrow top and side). Here, the binding S site is on "arrow side", we named it "system B". The sampling method is the Bayesian Optimization Structure Search (BOSS), each sampling point consists of structure features and DFT structure energy. The structure features are five dihedral angles of cysteine ligand, d1 (Au-S-C1-C2), d2 (S-C1-C2-N), d3 (C1-C2-N-H), d4 (C1-C2-C3-O1), and d5 (C2-C3-O1-H). The energy was calculated by FHI-aims with PBE functional, tier 2 setting with many-body dispersion corrections. Due to the confined configuration space of this system, we use the energy transformation method (see in manuscript) to tackle one sampling structure that cannot be simulated by DFT or has a huge high DFT energy. For additional details on BOSS search please refer to [1]. The stable local minimum structures from BOSS can be found in NOMAD: https://dx.doi.org/10.17172/NOMAD/2022.08.20-1

Kelohongantie 12C 29

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    Average
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    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
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