Keyword [density function theory]
Result: 41 - 59 | Page: 3 of 3 |
| 41. | With Quantum Theory Study Of Coal Ash Microstructure Features |
| 42. | The Study Of Rectifying Regularity Based On The ZMP Molecular Device With First-principles |
| 43. | Mechanisms Of Covalent Dimerization On A Bulk Insulating Surface |
| 44. | Studying The Effect Of Doping On Magnetic Properties Of 2D Materials Based On Density Fuctional Theory |
| 45. | Study On The Excited-state Dynamics Behavior And Photophysical Properties Of Some Special Kinds Of Intramolecular Proton Transfer |
| 46. | First-principles Study On The Electronic Structure Of Boron/Nitrogen Decorated Piont Defects In Graphene |
| 47. | First-principle Calculation Of Inter-mineral Equilibrium K,Ca And N Isotope Fractionation |
| 48. | Theoretical Study On The Excited-state Intramolecular Proton Transfer |
| 49. | Theoretical Study On Two-dimensional Second-order Nonlinear Optical Property Of Electron-push-pull Nano-molecule |
| 50. | Structure,Magnetic Properties And Half-metal Properties Of Heusler Alloys Ni2-xScxMnSn And CrMnZ |
| 51. | First-principles Study On The Electromagnetic Characteristics Of MoX2/BN（X=S,Se） Heterostructure |
| 52. | Theoretical Study On The Electronic Structure,magnetic And Optical Properties Of Triangular Graphyne Quantum Dots |
| 53. | The DFT Studies On Second-order Nonlinear Optical Properties Of BODIPY Derivatives |
| 54. | The Role of Surface Oxides in NOx Storage Reduction Catalysts: A Density Function Theory and kinetic Monte Carlo Study |
| 55. | Study On Thermoelectric Properties Of New Antimonides Based On First-principles |
| 56. | Experimental And Theoretical Research On Ultrafast Dynamics Of NO2 |
| 57. | First-principles Study Of The Electronic Structure And Magnetism Of Vacancies In The 1T’ Phase Of Two-dimensional Janus Materials |
| 58. | Study Of Machine Learning-assisted High-throughput Screening And Formation Mechanism Of New Infrared Nonlinear Optical Crystals |
| 59. | First-principles Study Of The Quaternary Heusler Alloys CrYCoZ(Z=Al,Ga,In,Tl,Si,Ge,Sn,Pb) |
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