Keyword [Density Functional Theory (DFT)]
Result: 1 - 20 | Page: 1 of 3 |
| 1. | Theoretical Study On The Interactions Of Metal Ions With DNA Base Pairs |
| 2. | Study On The Ionic And Electronic Structures And Equation Of States Of Hot And Dense Matters |
| 3. | First-principles Study Of Graphene Quantum Systems |
| 4. | Theoretical Study Of Nmr Coupling System |
| 5. | The Effective Interaction Between Charged Colloids |
| 6. | Metal Nano-hole Array Copied From AAO Template And Raman Experimental And DFT Theoretical Studies On The States Of Substances In Solution |
| 7. | An Experimental And Theoretical Study On The Adsorption Behaviors Of Molecules On Silver Nano-particles |
| 8. | Adsorption Behavior Of Impurity Gas On Pd Alloy Surface |
| 9. | First Principles Study Of The Ground-state Structures Stability As Well As Magnetism Of Zr_n, Zr_nFe Clusters |
| 10. | The Study Of Molecular Structures Properties, Thermodynamic Properties For Zr-H (D, T) System And Excited States Of Ti-H System |
| 11. | Structural And Electronic Properties Of MB_n (M=Cr, Mn, Fe, Co, Ni, N≤7) And MB_n (M=Y, Zr, Nb, Mo, Ru, N≤10) Clusters By Density Functional Theory |
| 12. | First-Principles Study Of The Adsorption Of Ag Atoms And Water Molecules On Silica Clusters |
| 13. | First-principles Study On Magnetic Properties Of Defects In BN |
| 14. | First-principles Study Of The Adsorption Of H2 Molecule On Zirconium Clusters And ZrnCr Clusters |
| 15. | N-doped Effect On M Clusters (m=fe, Co, Ni) And Theoretical Investigation For Structure Evolution Of Gold Clusters |
| 16. | The First-Principles Study On The Based Fe3O4 Of Half-Metallic Properties |
| 17. | Molecular Dynamics Simulation Of Structures And Melting Behaviours Of Iridium Clusters With Different Potentials |
| 18. | First-principle Investigation Of High-pressure Behavior Of Different Selenium Phases |
| 19. | Ab Initio Studies On Magnetic Properties Of Metallic Clusters |
| 20. | Prion Free Radical Hypothesis Of Computational Chemistry |
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