| 1. |
Our Strategy of Quantum Chemistry for 21th century. |
| 2. |
Effective magnetic space group algorithm to spin-orbit interactions using density-functional methods . |
| 3. |
Adsorption Process of Metals Overlayer on Silicon Surface Based on DFT calculation with the Periodic Boundary Condition. |
| 4. |
RASSCF study of nitrogen fixation reaction of nitrogenase coenzyme core. |
| 5. |
DFT-PBC study of adsorption process of thallium overlayers on silicon(111) surface. |
| 6. |
Theoretical study of Thallium adsorption reaction on Si(111)-1x1 using periodic boundary condition of density functional theory.. |
| 7. |
Qauntum Chemistry for iron complexes and clusters.. |
| 8. |
Theoretical study of metal encapsulated Silicon and Germanium cage clusters with Ih symmetry.. |
| 9. |
Theoretical study of nitrogen fixation reaction of nitrogenase coenzyme. |
| 10. |
Theoretical study of the adsorption process of silicon surface by DFT-PBC method. |
| 11. |
Electronic structures and physical properties of
Lanthanide encapsulated Silicon cage clusters. |
| 12. |
Electronic structures and physical properties of
Lanthanide encapsulated Germanium cage clusters. |
| 13. |
Geometries and electronic structures of Lanthanoid-Silicon clusters. |
| 14. |
Electronic structures and physical properties of
Lanthanide encapsulated Silicon cage clusters. |
