Browsing Fizik / Physics by Author "Tamer, O; Avci, D; Atalay, Y"

Now showing items 1-3 of 3

Calculations of Electronic Structure and Nonlinear Optical Parameters of 4-Methoxybenzaldehyde-N-Methyl-4-Stilbazolium Tosylate*

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2014)

The optimized molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shifts of 4 -methoxybenzaldehyde-N-methyl-4-stilbazolium tosylate (MBST) were calculated using ...
Quantum chemical characterization of N-(2-hydroxybenzylidene) acetohydrazide (HBAH): A detailed vibrational and NLO analysis

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

The molecular modeling of N-(2-hydroxybenzylidene)acetohydrazide (HBAH) was carried out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The molecular structure of HBAH was solved by means of ...
Structural and Spectroscopic Characterization of 1-(5-Brornothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one: An Analysis of Electronic and NLO Properties

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (POLISH ACAD SCIENCES INST PHYSICS, 2014)

The molecular structure of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one with C13H8BrNO3S empirical formula was simulated using B3LYP and CAM-B3LYP levels of density functional theory. After BTNP was optimized ...