Browsing Makale Koleksiyonu by Author "Avci, D; Basoglu, A; Atalay, Y;"

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Ab initio HF and DFT calculations on an organic non-linear optical material

Avcı, Davut; Başoğlu, Adil; Atalay, Yusuf (SPRINGER/PLENUM PUBLISHERS, 2010)

The molecular geometric optimization, vibrational frequencies, and gauge-including atomic orbital (GIAO) (1)H and (13)C chemical shift values of 3-[(1E)-N-ethylethanimidoyl]-4-hydroxy-6-methyl-2H-pyran-2-one have been ...
Density Functional Theory and ab initio Hartree-Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate

Avcı, Davut; Başoğlu, Adil; Atalay, Yusuf (WALTER DE GRUYTER GMBH, 2008)

The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock ...