The studies of interstitial atom effects on the crystallographic and magnetic properties of R(Fe,M) 12 compounds have been carried out by using neutron diffraction,magnetic measurements and band structure calculations.

Intermolecular potential energy and band calculation in polymorphs of pentacene;

Crystal and energy band structure of (PyH)[M(dmit)_2]_2 (M=Pd, Ni);

Study on the energy band structures of transition metal phthalocyanines;

The Hypothesis of “protein of channels and collaterals energy band structure”;

GW quasiparticle band structure of BaSe;

First principle study for effect of exchange correlation potential on lattice parameter and band structure of PbS;

First-principal calculations of band structure and optical functions of 3C-SiC;

Using the geometric configuration optimized from ab initio calculation, the energy band structure of CO adsorption on MgO(001) defective and irregular surfaces were studied by EHT crystal orbital method.

Results of band structure calculation show that the band structures of transition metal (001) surfaces can be well described by the rigid band model.