5. Estimation of critical parameters
5.1 Molecules
The essential step in the process is the choice of explicit variables relevant to the prediction of the property of interest. We have opted for an initial set of six descriptors:
molecular volume (Vm) expressed in cubic centimetres per mole ;
polarizability (α ) expressed in atomic units ;
ionization potential (PI ) expressed in kilocalories per mole ;
the positively charged surface (S +)...
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Estimation of critical parameters
Conclusion
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