Browsing Makale Koleksiyonu by Author "Tamer, O; Atalay, AS; Avci, D; Atalay, Y; Tarcan, E; Marchewka, MK;"

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Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

Tamer, Ömer; Ahmet Sefa Atalay; Avcı, Davut; Atalay, Yusuf; Erdogan Tarcan; Mariusz K. Marchewka (DE GRUYTER OPEN LTD, 2016)

The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT). The IR and Raman spectra were simulated and the assignments of vibrational ...