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Keyword [Density functional theory]
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1. The Mechanisms Of The Thermal Decompositions Of Tetrazole Derivatives:Molecular Modeling Studies
2. Quantum Chemical Studies On The Structures And Properties Of Organic Caged Energetic Compounds Including Polynitrocubanes
3. Potential And Molecular Reaction Dynamic Of Pu Compound Molecules And Molecular Ions
4. The Theoretical Studies On The Structures And Properties Of Molecules And Crystalline Of Insensitive High Explosives
5. Study On Catalytic Processes Of Carbon Monoxide Coupling Reaction
6. Experimental And Density Functional Theory Study On Plasma Methane Conversion
7. Quantum Chemical Study On The Structures And Properties Of The Molecular Clusters Of Azides
8. Theoretical Studies On The Intermolecular Interactions For Some Typical Systems
9. Ab Initio Periodic Density Functional Studies Of The Adsorptions Of Atoms And Molecules On Rh(111)
10. Studies On The Structures And Properties Of Heterocyclic Nitramine High Energy Compounds And Related Mixtures
11. Adsorption And Interaction Of CN-Containing Molecules On The Transition Metal Surfaces: A Density Functional Study
12. Density Functional Theory Investigation On The Magnetic And Conductive Properties Of Organic Molecule
13. Experimental And Theoretical Investigations Of Novel Blue-Light Materials For Organic Electroluminescent Devices
14. Syntheses, Luminescent/Electroluminescent Properties And Quantum Chemistry Theoritical Studies Of Bis (salicyladimine) Complexes
15. Density Functional Theory Study On MCM-22 Zeolite
16. Theoretical Predictive Study On The Structures And Properties Of Tri-s-triazines
17. Theoretical Investigation Of Photoinduced Electron Transfer In Organic Systems
18. Theoretical Study On The Binary Cluster And Hydrogen Bonded Radical Complexes
19. Investigations Of Water And Ionic Crystal Filling Carbon Nanotubes: Dynamical, Electronic And Optical Properties
20. Density Functional Theory Studies On Vibrational Spectroscopy Of Several Molecular Assemblied Systems
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