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

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1H-pyrazole-3-carboxylic acid: Experimental and computational study

Sumeyye Alturk; Avcı, Davut; Tamer, Ömer; Atalay, Yusuf (ELSEVIER, 2018)

The FT-IR and UV-Vis spectra for 1H-pyrazole-3-carboxylic acid (H(2)pc) were recorded in methanol solvent. The optimized molecular structure, vibrational frequencies and NMR chemical shifts of the title molecule in methanol ...
Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material

Sumeyye Alturk; Avcı, Davut; Tamer, Ömer; Atalay, Yusuf (ELSEVIER SCIENCE BV, 2017)

The molecular geometrical, vibrational frequency, molecular static polarizability and hyperpolarizability parameters, as well as HOMO-LUMO energies of 4-Aminopyridinium monophthalate (4-APMP) as potential nonlinear optical ...