ArticleJournal of molecular modeling2024
Chemical bonding and electronic properties along Group 13 metal oxides.
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
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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
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Who cites it
1 citing paper in PubMed.
- Computational Investigation of Structure and Bonding of InThe journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
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Authors and funding
4 authors.
Funding
Abstract
contextThe present work provides a systematic theoretical analysis of the nature of the chemical bond in Al
methodsPeriodic density functional theory was used to predict the atomic structure of the materials of interest. Structure optimization was carried out using the PBE functional, using a plane wave basis set and the PAW representation of the atomic cores, using the VASP code. Next, the electronic properties were computed by carrying out single point calculations employing PBE, PBE + U functionals using VASP and also with PBE and the hybrid HSE06 functionals using the FHI-AIMS software. For the hybrid HSE06, the impact of the screening parameter, ω, and mixing parameter, α, on the calculated band gap has also been assessed.
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Registered trials
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