Konu "Dft" için Bildiri Koleksiyonu listeleme
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Molecular structure, NMR analyses, density functional theory and ab initio Hartree-Fock calculations of 3-phenylpropylamine
(Elsevier France-Editions Scientifiques Medicales Elsevier, 2009)H-1, C-13, DEPT, COSY, NOESY and HETCOR NMR spectra of 3-phenylpropylamine (3-PPA) have been reported in chloroform-d, dichloromethane-d, methanol-d, dimethylsulfoxide-d and acetone-d. Solvent effects on nuclear magnetic ... -
Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus
(Walter De Gruyter GMBH, 2019)Density functional theory (DFT) method was used to compute the structural and vibrational parameters of favipiravir (T-705) in the gas phase. The functional used was B3LYP in conjuction with the 6-311++G(d,p) basis set. ...