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 (V m ) expressed in cubic centimetres per mole ;
polarizability (α ) expressed in atomic units ;
ionization potential (PI...
The Ultimate Scientific and Technical Reference
This article is included in
Physics and chemistry
This offer includes:
Knowledge Base
Updated and enriched with articles validated by our scientific committees
Services
A set of exclusive tools to complement the resources
Practical Path
Operational and didactic, to guarantee the acquisition of transversal skills
Doc & Quiz
Interactive articles with quizzes, for constructive reading
Estimation of critical parameters
Conclusion
Bibliography
References
The Ultimate Scientific and Technical Reference
