Browsing Fizik / Physics by Subject "Computer Science"

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Ab initio Hartree-Fock calculations on linear and second-order nonlinear optical properties of new acridine-benzothiazolylamine chromophores

Avcı, Davut; Atalay, Yusuf; Cömert, Hüseyin (SPRINGER, 2008)

The calculation of optimized molecular structure and molecular hyperpolarizability of four new acridine-benzothiazolylamine chromophores (1-4) [2-nitro-6-(piperid-1-yl) acridine (1), 6-(benzothiazol-2-yl-amino)-2-nitro-acridine ...
Molecular structure and vibrational and chemical shift assignments of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione by DFT and ab initio HF calculations

Avcı, Davut; Atalay, Yusuf (SPRINGER, 2008)

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) (1)H and (13)C chemical shift values and several thermodynamic parameters of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazo ...