Computational studies for characterizing an unstudied nanoparticle

[Azad Sonaye]

I have access to a nanoparticle that no one has done a computational study on. I want to know specifically what kind of computational studies i can do on it. e.g Ab initio calculations and m.d. simulations. I want to know what properties could be computed and how to go about it.

 

[Bystander]

What size "nanoparticle"?