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Keyword [Density Functional Theory (DFT)]
Result: 21 - 40 | Page: 2 of 3
21. Based On Density Functional Theory (dft) Ni <sub> 3 </ Sub> Of Al Ion Microscope Like The Theoretical Analysis
22. The Structure And Properties Of The Lanthanum Nickel Clusters Based On Density Functional Theory (dft)
23. Containing Heavy Metals In Small Clusters X_nin_m (x = Au, Ag, Cu; M, N ¡Ü 6) The Theoretical Research
24. ¢ò - ¢ö Family Of Chalcogenide Compounds, Electronic Structure And Optical Properties From First Principles Study
25. First-principles Study Of Graphene-like Molybdenum Disulfide
26. Theoretical Investigation Of Proton Transfer Mechanism In The Adenine-Thymine Anion Base Pair
27. The First Principle Calculations For The Crystal Structure And Thermodynamics Propertites Of Metal Vanadium And Lead-Tin Alloy
28. Density Functional Theory Study Of Noble Metals Au-doped And Ag-doped Clusters
29. First-principles Simulation And Calculation Of Mechanical Properties Of TiN&NbN, And Structure Stability Of CO Adsorbed On TiN Surface
30. First-principles Study Of Armchair Graphene Nanoribbons
31. Chiral Molecular Clusters And Single Molecule Magnets Studied By STM
32. Using The First-principles To Analysis The Atomic Doping Methods For Opening Graphene Band Gap
33. Structural, Electronic And Magnetic Properties Of CoPt Alloy Clusters:the Density Functional Theory Investigation
34. Development And Application Of Localized Orbitals Based First-principles Package
35. The Assembly Of Non-natural Nucleotides And The Structural Properties Of Their DNA Strands
36. Magnetic Properties Of Transition-Metal Atom Adsorbed And Doped Monolayer Black Phosphorus
37. Theoretical Study About Isotope Effect Of Hydriding For Aluminum Oxide And Potential Energy Function Of FeH2
38. Theoretical Study On The Adsorption And Dissociation Of Water On Flat And Stepped Co(0001) Surfaces
39. Theoretical Study On The Structure And Properties Of V_mF_n(m=1,2;2?n?7) Clusters
40. Particle-Particle RPA And The RPA Gradient Within The Numerical Atomic Orbital Framework
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