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Keyword [the first principles]
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1. Investigation Of High Temperature Oxidation And Improved Surface Protection Of Magnesium Alloys
2. The First Principles Study On Several New Carbon-Based Nano Functional-Materials
3. A Theory Study On Solvent Effects For The Process Of Slurry Catalyst Preparation And Reaction And The Phase Transition Mechanism Of TiO2
4. The First-principles Studies On The Boron-based And Related Nano-structures
5. Theoretical Studies Of Vacancy And Molecule Adsorption On Titanium Dioxide Surface
6. The Effect Of N-Doping And Nano-PdO On The Optical Properties Of TiO2 Thin Films
7. Compute And Study Mg_n(n=2-8), Mg_nLa(n=2-6) And Mg_nTi(n=2-6) Clusters By The First-principles Theory
8. Molecular Dynamics Simulations Of The Interfacial Structures In ZrB2/SiC Composite
9. Stability And Electronic Properties Of Single-walled GaN Nanotubes: The First-principles Investigations
10. Electronical And Optical Properties Of ZnSe Nanotube And ZnO Nanowire: The First-principles
11. The First-principles Study On New Nano-photoelectron Materials
12. Mechanical Propertiles Of Mg Binary Alloy In Solid Solution State By First Principles
13. Study On The First - Principles Of Two - Dimensional BC 2 N Materials
14. First - Principles Study Of Lead - Based Ternary Alloy Anode For Zinc Electrolytic Deposition
15. Study Doped ZnO Of Electronic Band Structure And Optical Properties By The First Principles
16. Research On The First-principles Calculations Of Binary Rare Earth Compound In Ag-Cu-Ni-Ce Alloy
17. The Study Of Graphene And Molybdenum Sulfide,Based On The First Principles Calculation And Experimental Synthesis
18. The First Principles Study Of Doped TiO2Surfaces
19. First-principle Study Of Hydrogen Permeation Behavior For α-Al2O3and Adsorption Behavior On Graphite For Nuclides
20. DFT Studies Of The Gas Adsorption Properties Of Metal Doped Graphene
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