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Other ORP type . 2022
License: CC BY
Data sources: Datacite
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Other ORP type . 2022
License: CC BY
Data sources: Datacite
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ZENODO
Other ORP type . 2022
License: CC BY
Data sources: ZENODO
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Claim

DFTB+ optimization from SMILES, using 3ob parameter set.

appsOther research productkeyboard_double_arrow_right Other ORP type 21 Aug 2022Publisher:Zenodo
Authors: Saxe, Paul;

doi: 10.5281/zenodo.7013212 , 10.5281/zenodo.7013213

DFTB+ optimization from SMILES, using 3ob parameter set.

Abstract

Optimizes a single structure given the SMILES string, using DFTB+ using the 3ob parameter set.

Related Organizations
Keywords

seamm-flowchart, 3ob, SMILES, optimization, DFTB+, energy

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selected citations
These citations are derived from selected sources.
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
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