Mathematical modeling for the potential energy of the aminophenol derivative azomethine molecule via Bezier surfaces and fuzzy inference system.
In this study, we have managed to model the energy surface of the aminophenol derivative azomethine molecule mathematically depending on two torsion angles SC1(C9C10C12N14) and SC2(C2C1C6C11). For this purpose, firstly, discrete data obtained from Density Functional Theory calculations have been con...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 80; no. 3; pp. 175 - 184 |
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| Formato: | Artículo |
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De Gruyter
Mar2025
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=183391392&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 183391392 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Mar2025 vid: 80 iid: 3 pid: 1734 pub: De Gruyter artinfo: ui: 183391392 10.1515/zna-2024-0189 ppf: 175 ppct: 9 formats: tig: atl: Mathematical modeling for the potential energy of the aminophenol derivative azomethine molecule via Bezier surfaces and fuzzy inference system. aug: au: Ermiş, Temel affil: Department of Mathematics and Computer Sciences, Eskisehir Osmangazi University, 26040, Eskisehir, Türkiye su: Fuzzy logic Fuzzy systems Global optimization Dihedral angles Density functional theory sug: subj: Fuzzy logic Fuzzy systems Global optimization Dihedral angles Density functional theory keyword: 03B52 65D05 65D17 90C26 Bezier surfaces blending surface data and surface modelling DFT fuzzy inference system global optimization ab: In this study, we have managed to model the energy surface of the aminophenol derivative azomethine molecule mathematically depending on two torsion angles SC1(C9C10C12N14) and SC2(C2C1C6C11). For this purpose, firstly, discrete data obtained from Density Functional Theory calculations have been converted into continuous data with the help of the Fuzzy Inference System. Thus, it is possible to calculate energy values for untested data, which are very costly in terms of time to obtain with other methods/experiments. Then, the continuous and non-smooth surface obtained from the fuzzy inference system and representing the energy values of the molecule has been transformed into a differentiable surface with the help of Bezier surfaces. Thus, an objective function has been obtained in which global optimization methods based on the derivative (or gradient) operator could be used. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2025 holdings: @attributes: islocal: N |
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