Evidence map›Paper›PMID 41379360›Full record

ArticleJournal of molecular modeling2025

Tuning the HOMO-LUMO energy gap in conjugated polymers via doping: a pathway towards flexible electronics.

Paulo Henrique de Sousa Paulino, Luciana Guimarães, Clebio Soares Nascimento

Abstract read
PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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.

Paulo Henrique de Sousa PaulinoGPQCA: Grupo de Pesquisa Em Química Computacional Aplicada, Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom Bosco, 36301-160, São João Del Rei, MG, Brazil.
Luciana GuimarãesGPQCA: Grupo de Pesquisa Em Química Computacional Aplicada, Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom Bosco, 36301-160, São João Del Rei, MG, Brazil.
Clebio Soares NascimentoGPQCA: Grupo de Pesquisa Em Química Computacional Aplicada, Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom Bosco, 36301-160, São João Del Rei, MG, Brazil. clebio@ufsj.edu.br.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextThe growing demand for miniaturized and flexible electronics highlights the inherent structural and mechanical limitations of traditional inorganic materials. Conjugated organic polymers (COPs) have emerged as a promising class of materials for next-generation electronic devices, yet enhancing their electrical conductivity remains a critical objective. Herein, we report a theoretical investigation of the structural, energetic, electronic, and spectroscopic properties of pristine and doped polythiophene (PTh) and polypyrrole (PPy) oligomers. The doping process was modeled via electron removal and charge compensation by a ClO

methodsDFT and TD-DFT calculations were conducted using the PBE0 functional along with Pople's split valence 6-31G(d,p) basis set, which includes polarization functions on all atoms.

Indexed as

Conjugated organic polymersDopingElectrical conductivityHOMO–LUMO gapTheoretical calculations

Identifiers

PMID41379360

What OpenQuestion holds

Textmetadata
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.