Evidence map›Paper›PMID 36594660›Full record

ArticleJournal of chemical theory and computation2023

Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets.

Jiashu Liang, Zhe Wang, Jie Li, Jonathan Wong, Xiao Liu, Brad Ganoe, Teresa Head-Gordon, Martin Head-Gordon

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.

0numbers the graph read from it
0cells of the map it votes in
5citing 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

5 citing papers in PubMed.

  1. Evidence for multi-LiNature · 2026
    Article
  2. Article
  3. Article
  4. Theoretical investigation of anion perfluorocubane.Journal of molecular modeling · 2023
    Article
  5. 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

8 authors.

Jiashu LiangKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California94720, United States.ORCID 0000-0002-6775-278X
Zhe WangKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California94720, United States.ORCID 0000-0003-4600-6953
Jie LiKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California94720, United States.ORCID 0000-0002-4727-1786
Jonathan WongKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California94720, United States.
Xiao LiuKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California94720, United States.
Brad GanoeKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California94720, United States.
Teresa Head-GordonKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California94720, United States.ORCID 0000-0003-0025-8987
Martin Head-GordonKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California94720, United States.ORCID 0000-0002-4309-6669

Funding

High Accuracy Computational Methods for Biomolecular Nuclear Magnetic Resonance SpectroscopyU01GM121667 · NIGMS · UNIVERSITY OF CALIFORNIA BERKELEY · PI HEAD-GORDON, MARTIN PAUL, HEAD-GORDON, TERESA L. · 2017 to 2020
$1.3M
NIGMS NIH HHS U01 GM121667
6 · The paper itself

Abstract

This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small and medium-sized molecules. The pcSseg-

Identifiers

PMID36594660
PMCPMC10315417

What OpenQuestion holds

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Registered trials

None linked

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.