Konu "CAM-B3LYP" için WoS İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 2, listelenen: 1-2
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DFT QUANTUM CHEMICAL STUDIES ON 1-[N-(2-PYRIDYL)AMINOMETHYLIDENE]-2(1H)-NAPHTALENONE
(WORLD SCIENTIFIC PUBL CO PTE LTD, 2012)Quantum chemical calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed using the density functional (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the ... -
Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-kappa O-N-(2-pyridyl)-1-naphthaldiminato-kappa N]zinc(II)
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The molecular geometry and vibrational frequencies of bis[2-hydroxy-kappa O-N-(2-pyridyl)-1-naphthaldiminato-kappa N]zinc(II) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional ...