Evidence map›Paper›PMID 39607372›Full record

ArticleJournal of computational chemistry2025

Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions.

Carlos V Santos-Jr, Elfi Kraka, Renaldo T Moura

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of computational chemistry, 2025. 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. Article
  2. 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.

Carlos V Santos-JrDepartment of Chemistry, Federal University of Paraiba, João Pessoa, Brazil.ORCID https://orcid.org/0000-0003-1892-7085
Elfi KrakaDepartment of Chemistry, Computational and Theoretical Chemistry Group (CATCO), Southern Methodist University, Dallas, Texas, USA.ORCID https://orcid.org/0000-0002-9658-5626
Renaldo T MouraDepartment of Chemistry, Computational and Theoretical Chemistry Group (CATCO), Southern Methodist University, Dallas, Texas, USA.ORCID https://orcid.org/0000-0002-8151-1640

Funding

Brazilian National Council for Scientific and Technological Development-CNPq 310988/2023-3Brazilian National Council for Scientific and Technological Development-CNPq 406483/2023-0CAPES Demanda Social 88887.659768/2021-00National Science Foundation CHE 2102461Public Call n. 03 Produtividade em Pesquisa PROPESQ/PRPG/UFPB PVN13305-2020
6 · The paper itself

Abstract

The chemical bond is a fundamental concept in chemistry, and various models and descriptors have evolved since the advent of quantum mechanics. This study extends the overlap density and its topological descriptors (OP/TOP) to multiconfigurational wavefunctions. We discuss a comparative analysis of OP/TOP descriptors using CASSCF and DCD-CAS(2) wavefunctions for a diverse range of molecular systems, including X-O bonds in X-OH (XH, Li, Na, H

Indexed as

LVMMCSCFoverlap modelQTAIM

Identifiers

PMID39607372
PMCPMC11604095

What OpenQuestion holds

Textmetadata
LicenceCC BY-NC
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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.