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Theoretical research article analyzing the vibrational spectrum of Kekulene through DFT calculations to compare predicted infrared features with observed Aromatic Infrared Bands in circumstellar and interstellar environments.
Year: 2026
Field: Astrochemistry
Document type: Research article
Author: Anand et al.
Methodology: Density Functional Theory (DFT) calculations using GAMESS, B3LYP/6-31G(d), RHF for neutral molecule, UHF for cation
Keywords: Kekulene, Aromatic Infrared Bands, Interstellar molecules, DFT calculations, Circumstellar medium
Target audience: Astrophysicists, chemists studying PAHs
Study focus: Vibrational spectra of Kekulene and comparison with observed Aromatic Infrared Bands
Molecular formula: C48H24
Molecular class: Polycyclic aromatic hydrocarbon (PAH), cycloarene
Period of study: Theoretical modeling and comparison with observational data up to 2023
Conclusion: Potential contribution of Kekulene cation to PAH emissions in UV-rich environments
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Supporting Information File 1: Total energies (E), zero-point vibrational energies (ZPVE) and thermal corrections for Gibbs energies (TCGE) calculated for compounds 1-19.
Year: N/A
Region / city: N/A
Topic: Computational chemistry, molecular energetics
Document type: Research data
Organization / institution: N/A
Author: N/A
Target audience: Researchers in computational chemistry
Validity period: N/A
Approval date: N/A
Modification date: N/A
Feature extraction and classification of multiple cracks from raw vibrational responses of composite beams using 1D-CNN network
Year: 2026
Region / City: Belgium, Algeria, Taiwan
Subject: Structural health monitoring, composite materials
Document Type: Research article
Institution: Ghent University; University of Sciences and Technology of Oran Mohamed Boudiaf; Yuan Ze University
Authors: Muhammad Irfan Shirazi, Samir Khatir, Djilali Boutchicha, Magd Abdel Wahab
Target Audience: Engineers, researchers in structural health monitoring
Methodology: Finite Element modeling, vibration analysis, 1D-CNN classification
Key Materials: Glass Fibre Reinforced Plastic (GFRP) beams
Data Type: Raw vibrational responses
Validation: Modal analysis
Accuracy Results: 92–95% for crack detection and classification
Corresponding Author: Magd Abdel Wahab, [email protected]
Application Areas: Aerospace, marine, oil and gas transport, civil structures
Topics: Kekulene Circumstellar vibrational