Konu "MOPAC 2016 computer program" için FEF, Kimya Bölümü Koleksiyonu listeleme
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Calculation of thermodynamic properties of the most important forty-seven different solvents to create an information data bank through semi-empirical quantum methods used in determination of theoretical pKa
(Natl Inst Science Communication-Niscair, 2020)In this study, we have calculated the thermodynamic properties, especially in determining the theoretical acidic properties and pKa values of organic compounds, as enthalpy (Delta H, kcal/mol), heat capacity (C, cal/Kmol), ...