ArticleJournal of molecular modeling2024
Interaction of CO, CO
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 3 papers.
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.
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Who cites it
3 citing papers in PubMed.
- Insights into the adsorption performance of temozolomide on T-based 2D nanosheets from DFT and COSMO calculations.Nanoscale advances · 2026Article
- Binding interactions of Trametes villosa and Trametes lactinea laccases with 4-nonylphenol and its intermediates: molecular docking and molecular dynamics approaches.Environmental science and pollution research international · 2026Article
- Unveiling the gas-sensing potential of methylene-bridged [6]cycloparaphenylene nanobelt: a DFT perspective.Scientific reports · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextThis research investigates two critical areas, providing valuable insights into the properties and interactions of boron nitride nanotubes (BNNTs). Initially, a variety of BNNT structures (BNNT(m,n)_x, where m = 3, 5, 7; n = 0, 3, 5, 7; x = 3-9) with different lengths and diameters are explored to understand their electronic properties. The study then examines the interactions between these nanotubes and several gases (CO, CO
methodsThe research employs a comprehensive computational framework based on density functional theory (DFT). Various DFT methods, such as PBE0, B3LYP(GD3BJ), CAM-B3LYP, HSE06i, M06-2X, and ωB97XD functionals, are utilized along with the Def2tzvp basis set for the calculations. Structural optimizations are performed to ensure accuracy, and modifications to the energy gaps are analyzed using conceptual DFT. Additionally, Total Density of States (TDOS) analyses are conducted. Charge transfer mechanisms are investigated through Natural Bond Orbital (NBO) analysis. The interactions between gases and nanotubes are characterized at critical points using the Quantum Theory of Atoms in Molecules (QTAIM) framework.
Indexed as
Identifiers
39680253What 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.