Molecular structural, vibrational spectra, dual descriptor, electronic transition and biological evaluations of ethyl 4‑hydroxy-3-methoxycinnamate using density functional theory

Bharathy, G.; Prasana, Johanan Christian; Reeda, V.S. Jeba; Prasath, M.; Manikandan, A.

doi:10.1016/j.chphi.2024.100558

Chemical Physics Impact

2024

DOI: 10.1016/j.chphi.2024.100558

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Molecular structural, vibrational spectra, dual descriptor, electronic transition and biological evaluations of ethyl 4‑hydroxy-3-methoxycinnamate using density functional theory

G. Bharathy,

Johanan Christian Prasana,

V.S. Jeba Reeda

et al.

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2025

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Comprehensive analysis of 2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole: X-ray crystal structure, spectral, computational, molecular properties, docking studies, molecular dynamics, and MMPBSA

Jeba Reeda,

Divya,

Amala Jeya Ranchani

et al. 2025

Journal of Molecular Structure

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Comprehensive analysis of 2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole: X-ray crystal structure, spectral, computational, molecular properties, docking studies, molecular dynamics, and MMPBSA

Jeba Reeda,

Divya,

Amala Jeya Ranchani

et al. 2025

Journal of Molecular Structure

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Molecular structural, vibrational spectra, dual descriptor, electronic transition and biological evaluations of ethyl 4‑hydroxy-3-methoxycinnamate using density functional theory

Cited by 1 publication

References 49 publications

Comprehensive analysis of 2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole: X-ray crystal structure, spectral, computational, molecular properties, docking studies, molecular dynamics, and MMPBSA

Comprehensive analysis of 2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole: X-ray crystal structure, spectral, computational, molecular properties, docking studies, molecular dynamics, and MMPBSA

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