Browsing by Subject "AB-INITIO HF"

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A theoretical investigation on hirshfeld surface, IR., UV-Vis, 1H and 13C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(L-proline)zinc(II)

Boudjenane, FZ; Benyahlou, ZD; Belhachemi, MHM; Boukabcha, N; Tamer, Ö; Yahiaoui, S; Atalay, Y; Tarcan, E; Chouaih, A (2023)

This study presents quantum chemical computations and in silico molecular docking for a Zn(II) complex from the proline derivative family, with the chemical formula C10H18Br2N2O4Zn, while the synthesis involved a mixture ...
Theoretical Investigation of Structural, Spectroscopic (IR, 1H and 13C NMR), Static, and Frequency-Dependent Nonlinear Optical Properties of 4-[(1E)-3-(4-Methoxyphenyl)-3-Oxoprop-1-en-1-yl]Phenyl 4-Methylbenzene-1-Sulfonate

Bensebaa, M; Boukelkoul, M; Tamer, Ö; Atalay, Y; Avci, D (2023)

The present study reports the theoretical investigations of nonlinear optical properties of chalcone derivative namely 4-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 4-methylbenzene-1-sulfonate (4MPMS). Density ...

Now showing items 1-2 of 2

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