Evidence map›Paper›PMID 39408918›Full record

ArticleInternational journal of molecular sciences2024

Quelling the Geometry Factor Effect in Quantum Chemical Calculations of

Yuriy Yu Rusakov, Valentin A Semenov, Irina L Rusakova

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in International journal of molecular sciences, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing 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

2 citing papers in PubMed.

  1. A Computational Investigation of theInternational journal of molecular sciences · 2026
    Article
  2. A Quest for EffectiveInternational journal of molecular sciences · 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

3 authors.

Yuriy Yu RusakovA. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia.ORCID 0000-0003-1817-4490
Valentin A SemenovA. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia.ORCID 0000-0002-8076-2245
Irina L RusakovaA. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia.ORCID 0000-0002-1089-3864

Funding

Russian Science Foundation 23-23-00267
6 · The paper itself

Abstract

A root factor for the accuracy of all quantum chemical calculations of nuclear magnetic resonance (NMR) chemical shifts is the quality of the molecular equilibrium geometry used. In turn, this quality depends largely on the basis set employed at the geometry optimization stage. This parameter represents the main subject of the present study, which is a continuation of our recent work, where new pecG-

Indexed as

Carbon-13 Magnetic Resonance SpectroscopyQuantum TheoryBiological ProductsCarbon IsotopesDensity Functional TheoryMagnetic Resonance SpectroscopyBiological ProductsCarbon Isotopes13C NMRchemical shiftcoupled clustersDFTequilibrium geometrynatural productsPECpecG-1pecG-2shielding constant

Identifiers

PMID39408918
PMCPMC11477434

What OpenQuestion holds

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Registered trials

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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.