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All Journal Indonesian Applied Physics Letters
Mark-Lee, Wun Fui
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Chemical Engineering, Chemistry & Bioengineering Electrical & Electronics Engineering Materials Science & Nanotechnology Physics

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Theoretical Study of the Stability of Acetylcholine Based on Molecular Orbital Theory using Density Functional Theory Febriana, Fitri Noor; Khoirunisa, Vera; Mark-Lee, Wun Fui; Rusydi, Febdian
Indonesian Applied Physics Letters Vol. 3 No. 1 (2022): Indonesian Applied Physics Letters - June 2022
Publisher : Universitas Airlangga

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/iapl.v3i1.39777

Abstract

Some molecules in nature have a positive or negative charge. One such molecule is acetylcholine. Acetylcholine is a positively charged molecule that is responsible for Alzheimer's disease. This study evaluated acetylcholine through six simple molecules based on the ionization potential and the HOMO-LUMO gap obtained from the density functional theory calculation. The calculation results showed that the ionization potential and the HOMO-LUMO gap could explain the stability of acetylcholine and the six other molecules. As a result, acetylcholine has the same properties as five other simple molecules. Meanwhile, one other molecule has the opposite properties to acetylcholine.
Co-Authors Febdian Rusydi Febriana, Fitri Noor Khoirunisa, Vera