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Keyword [first-principles theory]
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1. The Nature Of Pt/TiO2 Interfacial Interaction And Its Role In Catalytic Dissociation Of Methanol From First Principles Theory
2. 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
3. Studies On The Structural And Bonding Characteristics Of Boron-based Nanoclusters
4. First-principles Study Of AlX(X=N,P,As) And Superhard B2CO Compounds
5. First-Principles Study Of Hydrogen Adsorption On Beryllium (0001) And Beryllium Oxide (0001) Surface
6. First-principles Calculation Study On Na Storage Properties Of Structure-modified Bilayer Graphene
7. The Study Of Noble Metal-based Nanoclusters And Surface/interface Structures By The First-principles Theory
8. Investigations On Boron And Transition-Metal-Doped Boron Nanoclusters
9. A Theoretical Investigation On Borospherenes And Transition-metal-doped Boron Nanoclusters
10. Study Of Doped GaN Nanocrystals With Electron Microscopy And First-principles Theory
11. First Principles Theory Design Of Heusler Alloy Thermoelectric Materials
12. Study On Gas Sensing Properties Of Two-dimensional Nanomaterials AsP:A First-principles Theory
13. First Principle Study On Stability,Optical And Electrical Properties And Gas Sensitive Properties Of Modified Graphene
14. First-principles theory of low-dimensional systems, their assembly, and the influence of their environment
15. Investigations On Boron-based Nanoclusters And Fluxional Bonds In Chemistry
16. Investigations On Novel Metal Boride Clusters And Nanostructures
17. Investigation On The Effect Of Alloying Elements On Martensitic Transformation Of TiNi Based Shape Memory Alloys By First-principles Theory
18. First Principles Theory Design Of Thermoelectric Transport Properties Of Ti2-based Heusler Alloys
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