Evidence map›Paper›PMID 35264815›Full record

ArticleMolecular physics2021

Molecular Magnetizabilities Computed Via Finite Fields: Assessing Alternatives to MP2 and Revisiting Magnetic Exaltations in Aromatic and Antiaromatic Species.

Tim Stauch, Brad Ganoe, Jonathan Wong, Joonho Lee, Adam Rettig, Jiashu Liang, Jie Li, Evgeny Epifanovsky, Teresa Head-Gordon, Martin Head-Gordon

Open access · greenAbstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Molecular physics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
0.1field-weighted citation impact, top 57% of its field
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, 1 citations in OpenAlex.

  1. 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

10 authors at 4 institutions in 1 country.

Tim StauchKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States of America.
Brad GanoeKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States of America.
Jonathan WongKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States of America.
Joonho LeeKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States of America.
Adam RettigKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States of America.
Jiashu LiangKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States of America.
Jie LiKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States of America.
Evgeny EpifanovskyQ-Chem Inc., Pleasanton, California 94588, United States of America.
Teresa Head-GordonKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States of America.
Martin Head-GordonKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States of America.
Center for Theoretical Biological Physics · USUniversity of California, Berkeley · USUniversity of California System · USQ Chem (United States) · US

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

Magnetic properties of molecules such as magnetizabilities represent second order derivatives of the energy with respect to external perturbations. To avoid the need for analytic second derivatives and thereby permit evaluation of the performance of methods where they are not available, a new implementation of quantum chemistry calculations in finite applied magnetic fields is reported. This implementation is employed for a collection of small molecules with the aug-cc-pVTZ basis set to assess orbital optimized (OO) MP2 and a recently proposed regularized variant of OOMP2, called

Identifiers

PMID35264815
PMCPMC8903098
OpenAlexW3206308576

What OpenQuestion holds

Textmetadata
LicenceTDM
Read underepoch 390

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.