Evidence map›Paper›PMID 35222934›Full record

ArticleChemical science2022

Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials.

Musen Li, Rika Kobayashi, Roger D Amos, Michael J Ford, Jeffrey R Reimers

Open access · diamondAbstract read
In one paragraph

Article in Chemical science, 2022. 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
0.6field-weighted citation impact, top 36% 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, 12 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

5 authors at 2 institutions in 2 countries.

Musen LiInternational Centre for Quantum and Molecular Structures and Department of Physics, Shanghai University Shanghai 200444 China Jeffrey.Reimers@uts.edu.au.ORCID https://orcid.org/0000-0001-9844-8994
Rika KobayashiANU Supercomputer Facility Leonard Huxley Bldg. 56, Mills Rd Canberra ACT 2601 Australia.ORCID https://orcid.org/0000-0002-0672-833X
Roger D AmosANU Supercomputer Facility Leonard Huxley Bldg. 56, Mills Rd Canberra ACT 2601 Australia.ORCID https://orcid.org/0000-0003-2868-7994
Michael J FordUniversity of Technology Sydney, School of Mathematical and Physical Sciences Ultimo New South Wales 2007 Australia Mike.Ford@uts.edu.au.ORCID https://orcid.org/0000-0002-8595-5900
Jeffrey R ReimersInternational Centre for Quantum and Molecular Structures and Department of Physics, Shanghai University Shanghai 200444 China Jeffrey.Reimers@uts.edu.au.ORCID https://orcid.org/0000-0001-5157-7422
Shanghai University · CNUniversity of Technology Sydney · AU

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed materials-science computational methods are used to demonstrate how these effects manifest in materials spectroscopy. Connection is made considering chlorophyll-

Identifiers

PMID35222934
PMCPMC8809424
OpenAlexW4206832156

What OpenQuestion holds

Textmetadata
LicenceCC BY
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.