Title of article :
Additive models for the molecular polarizability and volume
Author/Authors :
Blair، نويسنده , , Shamus A. and Thakkar، نويسنده , , Ajit J.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2014
Abstract :
Additive models for molecular polarizabilities and volumes are created by fitting to data for 298 molecules. Tests on data for the 1641 organic molecules in the TABS database show that the best models have median absolute errors of 2.3% for the polarizability and 1.3% for the volume. Bonding lowers the volume in all 1641 molecules.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters