ArticleJournal of molecular modeling2024
Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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.
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.
Who cites it
1 citing paper in PubMed.
- The effect of the oxygen dangling on the thermoelectric properties of organic Thienoisoindigo single-molecule junction.Journal of molecular modeling · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextOrganic semiconductors (OSCs) have attracted a great deal of interest in recent days. There are various types of OSCs, among which small molecules have various inherent benefits. Further research is needed to advance this new kind of material because the field is still developing, and the current focus is on creating small molecules that exist naturally for OSCs. OSCs with nonlinear optical (NLO) characteristics offer a significant advantage over others. Thus, this study theoretically investigates naturally occurring anthraquinones such as chrysophanol and rhein as potential OSCs, as well as their NLO properties. The calculated properties include the ionization potential (IP), electron affinity (EA), and bandgap (E
methodsThe studied molecules were optimized with the DFT/B3LYP-GD3/6-31+G(d,p) method using Gaussian 16 software. The crystal structure was simulated with Materials Studio 7.0, and the V values were calculated with the ADF package. The CDD and DOS plots were obtained with the Multiwfn 3.8 program.
Indexed as
Identifiers
38300376What OpenQuestion holds
Registered trials
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.