Dear friends

Hi

I am a PhD student and I am doing DFT calculations with Dmol3 (Materials studio 5). I got some results from simulations but I am not able to analysis them.

For example, I have PDOS, DOS, Electron density, Band structures, etc. charts but I could not explain them. I do not know the results are right or not.

The help of MS is very useful but logically it should not explain in more details about these parameters. Would you please introduce me some basic and professional reference books about them? My background was not in Chemistry and understanding of these properties is difficult for me.

Thanks in advance.

Best wishes

Reza