Exploring Conformer Search Workflows Using OpenBabel, Hierarchical Clustering, and Quantum Chemical Optimizations: A Workflow Study Including Oligothiophenes and Y6

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Publication Details

Journal
Journal of Chemical Information and Modeling
Published
2026-04-30
DOI
https://doi.org/10.1021/acs.jcim.6c00490
Primary Topic
Machine Learning in Materials Science
Type
article
Field-Weighted Citation Impact
0.00

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article

Exploring Conformer Search Workflows Using OpenBabel, Hierarchical Clustering, and Quantum Chemical Optimizations: A Workflow Study Including Oligothiophenes and Y6

Martin Presselt, Anna Elmanova
Journal of Chemical Information and Modeling
Machine Learning in Materials Science
article

Exploring Conformer Search Workflows Using OpenBabel, Hierarchical Clustering, and Quantum Chemical Optimizations: A Workflow Study Including Oligothiophenes and Y6

Martin Presselt, Anna Elmanova
article en

Abstract

No abstract available for this paper.
Journal of Chemical Information and Modeling
Helmholtz Institute Jena (DE), Leibniz Institute of Photonic Technology (DE), Friedrich Schiller University Jena (DE)
Deutsche Forschungsgemeinschaft
Industry, innovation and infrastructure
Openalex Percentile: Top 15%
Machine Learning in Materials Science
DOISourceOpenAlex
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