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Keyword [ab initio calculation]
Result: 1 - 20 | Page: 1 of 3
1. The Nanosecond And Femtosecond Laser Photoionization And Initio Calculation Stndies Of Some Hydrogen Bond Clusters
2. First-principles Studies On The Electronic Structure And Properties Of The Energy-Storage Materials
3. Theoretical Studies On The Intermolecular Interactions For Some Typical Systems
4. Theoretical Predictive Study On The Structures And Properties Of Tri-s-triazines
5. Research For The Surface Structure Of Pt/C Catalyst And Its Activity To Hydrogen-water Isotopic Exchange Reaction
6. Study Of Alloy Phase Formation By Thermodynamics,Molecular Dynamics Simulation And Ion Beam Mixing
7. First-Principles Study Of The ABO3-type Rare-Earth Transition-Metal Oxides
8. Study On The Excited States Of Several Molecular Systems: Potential Energy Surface Intersections And The Properties Of The Organic Light-emitting Material
9. Construction And Application Of N-body Potential In Binary And Ternary Transition Metal Systems
10. Theoretical Study Of Halogen Bonding-A World Parallel To Hydrogen Bonding
11. First-Principles Study On The Structures And Properties Of Perovskite Manganese Oxides
12. The Modified Through-Bond Coupling Model And Its Application In Electron Transfer Of Protein
13. Theoretical Studies On The Dihydrogen-bonded Complexes Containing Alkali Metal Or Alkali-Earth Metal Hydrides
14. Theoretical Study On Thermodynamic Properties Of Ionic Crystals And MNR Chemical Shift Tensors Of Amino Acids In Crystal State
15. The Intramolecular Hydrogen Transfer Of HMB And Its Analogue As Well As Their Photosensitization
16. The Study Of Properties And Technological Improvement Of Chromium Oxide Green
17. The Study Of Property And Ab Initio Calculation Of Chrome Oxide Greens
18. Study On Parallelism Of Quantum Chemistry Ab Initio Calculation In PC Cluster
19. Density Functional Study Of Al-doped Ti Clusters
20. Theoretical Investigation On The Reaction Mechanism Of Formaldehyde With OH～X(X=-1, 0, +1)
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