Computational Study on the Dynamics of a Bis(benzoxazole)-Based Overcrowded Alkene.

Charlotte N Stindt, Taegeun Jo, Jorn D Steen, Ben L Feringa, Stefano Crespi

Abstract read

In one paragraph

Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data-Driven Approaches with Traditional Computational Chemistry Algorithms.ChemistryOpen · 2025
Article

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

Charlotte N StindtStratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, Groningen 9747 AG, the Netherlands.ORCID 0000-0001-8432-4640

Taegeun JoDepartment of Chemistry - Ångström Laboratory, Uppsala University, Box 523, Uppsala 751 20, Sweden.ORCID 0000-0001-7112-6186

Jorn D SteenDepartment of Chemistry - Ångström Laboratory, Uppsala University, Box 523, Uppsala 751 20, Sweden.ORCID 0000-0002-7568-9370

Ben L FeringaStratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, Groningen 9747 AG, the Netherlands.ORCID 0000-0003-0588-8435

Stefano CrespiDepartment of Chemistry - Ångström Laboratory, Uppsala University, Box 523, Uppsala 751 20, Sweden.ORCID 0000-0002-0279-4903

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Understanding and controlling molecular motions is of pivotal importance for designing molecular machinery and functional molecular systems, capable of performing complex tasks. Herein, we report a comprehensive theoretical study to elucidate the dynamic behavior of a bis(benzoxazole)-based overcrowded alkene displaying several coupled and uncoupled molecular motions. The benzoxazole moieties give rise to 4 different stable conformers that interconvert through single-bond rotations. By performing excited- and ground-state molecular dynamics simulations, DFT calculations, and NMR studies, we found that the photochemical

Identifiers

PMID39847760

DOI10.1021/acs.jpca.4c06773

PMCPMC11808780

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.