Quantum chemical computational analysis, electronic transitions, interaction mechanisms analysis by spectroscopic, molecular docking, and molecular dynamic simulation of retinol

IF 1.1 4区化学 Q3 SPECTROSCOPY

Spectroscopy Letters Pub Date : 2024-05-30 DOI:10.1080/00387010.2024.2359114

V.S. Jeba Reeda, P. Divya, T. Karthick, V. Bena Jothy, Naiyf S. Alharbi, Shine Kadaikunnan, A. Manikandan, S. Muthu

引用次数: 0

Abstract

Quantum computational simulations based on density functional theory are employed to investigate the molecular structure of Retinol. Both geometrical parameters and electronic transitions for gas a...

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来源期刊

Spectroscopy Letters 物理-光谱学

CiteScore

2.90

自引率

5.90%

发文量

审稿时长

1.3 months

期刊介绍： Spectroscopy Letters provides vital coverage of all types of spectroscopy across all the disciplines where they are used—including novel work in fundamental spectroscopy, applications, diagnostics and instrumentation. The audience is intended to be all practicing spectroscopists across all scientific (and some engineering) disciplines, including: physics, chemistry, biology, instrumentation science, and pharmaceutical science.