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Keyword [density functional]
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1. Theoretical Investigations Into The Interaction Between Nucleic Bases And Small Active Inorganic Molecules
2. Spin Polarization Effect And Structures For The Transition Elements Molecules
3. Functionalization Of SWNT And Conformation Transition Of DNA
4. First-principles Studies On Electronic Structures Of Compounds Containing Local D/f Electrons
5. Zinc Oxide And Its Nanostructures
6. Computational Studies For Excited States Of Small Atomic Clusters And Heterofullerenes
7. Effect Of Doping On Electronic And Thermal Properties Of Inorganic Nanotubes
8. The Effects Of Structural Defects And Grafts On Elastic Properties Of Carbon Nanotubes
9. Application Of Skyrme Energy Density Functional To The Properties And Reaction Of Nuclei
10. Density Functional Calculations Of The Magnetic Transition-metal And Carbon Mixed Clusters
11. GW Method And Quasiparticle Band Structures Of Semiconductors
12. First Principle Investigations On Electron Transport Through Single Molecule
13. Polymerization Of The Hetero Fullerene-like Clusters And Functionalization Of The Product Polymer
14. Atomitic Simulation Of The Behaviors Of Helium In Metals
15. First-principles Study Of Surface Adsorption On Ni And GaP
16. Theoretical Studies Of The Boron Nitride Nanotubes By The Density Functional Methods
17. First-principles Study Of Defects And Dopability In ZnO
18. Gold Nanotubes, Boron Nanotubes, And Metal-encapsulted Silicon Fullerenes: Ab Initio Predictions Of Configurations, Properties, And Performances
19. Structures And Magnetic Ordering Of Bimetallic Transition Metal Clusters
20. First-principles Study Of Surface Adsorption On Diamond And Uranium
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