Evidence map›Paper›PMID 30826977›Full record

ArticleJournal of molecular modeling2019

Improving the theoretical description of charge transport in organic crystals.

Wiliam F da Cunha, Sara S de Brito, Leonardo E de Sousa, Bernhard G Enders, Pedro H de Oliveira Neto

Abstract read
PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2019. 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

5 authors.

Wiliam F da CunhaInstitute of Physics, University of Brasília, 70.919-970, Brasília, Brazil. wiliam@unb.br.ORCID http://orcid.org/0000-0002-4163-9025
Sara S de BritoInstitute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.
Leonardo E de SousaInstitute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.
Bernhard G EndersInstitute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.
Pedro H de Oliveira NetoInstitute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.

Funding

Fundação de Apoio à Pesquisa do Distrito Federal 0193.001662/2017Fundação de Apoio à Pesquisa do Distrito Federal 0193.001694/2017
6 · The paper itself

Abstract

Charge hopping based on Marcus theory is often used to predict charge carrier mobilities in organic crystals, although it is known to systematically underestimate the values. Here we show that this deficiency may lie on a fundamental aspect of quantum statistical averages, rather than on the approximation itself. Under adequate Boltzmann weighing procedure used to evaluate electron and hole transfer integrals, a kinetic Monte Carlo model is employed to describe mobilities in an azacene derivative. The values are in good agreement with experimental data suggesting that the evaluation of transfer integrals may be the weak link in hopping transport models.

Indexed as

Charge carrier mobilityHopping transportMarcus theoryMonte Carlo methodTransfer rate

Identifiers

PMID30826977

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.