Dear all,

I have few queries which are listed below.

1. How to calculate the adsorption energy of a molecule (say some solvent molecule like benzene or other molecule like Fe2O3 ) with some porous material (Silica or Alumina)?

    Which module is appropricate for such calculations?

2. How to create electron density isosurfaces and relate these with bond formation?

3. In a recent article by Li et al (see the attachment), Gd2O3 clusters are assembled in mesoporous silica. What steps are to be followed for assembling the nanocluster in to frame of porous materials?

All replies are highly appreciated.

Thanks.