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Keyword [Density Functional Theory Calculations]
Result: 41 - 60 | Page: 3 of 5
41. Adsorption Behavior Of The Hydroxyl Radical And Its Effects On The Growth Of MoS2 Layers
42. DFT Calculation On The Complexes Containing Ru-Ru Bonds With ESBO And FSBO Symmetry
43. Theoretical Study On The Ligand Effect Of C-O Cross-Coupling Reaction By Ir/Ni Metallaphotoredox Catalysis
44. Study On Adsorption Of Nitrogen-Containing Compounds On Modified HKUST-1
45. Design And Simulation Of Novel Two-dimensional Energy Storage Materials Based On Density Functional Theory Calculations
46. Steps on vicinal surfaces: Density-functional theory calculations and transcending minimal statistical-mechanical models
47. Carbohydrates and amino acids: Infrared multiple photon dissociation spectroscopy and density functional theory calculations
48. Comparing cluster and slab model geometries from density functional theory calculations of silicon(100)-2x1 surfaces using low-energy electron diffraction
49. First principles density functional theory calculations of anisotropic elastic constants of titanium borides
50. Tuned density functional theory applied in time-dependent density functional theory calculations of optical and chiroptical properties
51. van der Waals Corrected Density Functional Theory Calculations on Zeolitic Imidazolate Frameworks
52. Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose
53. The defects chemistry in La filled CoSb3 skutterudites explored by thermoelectric study and density functional theory calculations
54. Density Functional Theory Calculations on Hydrated Dimethylarsinic Acid and Iron Oxide Clusters
55. Electrochemical vibrational spectroscopy: Fundamental insight from density functional theory calculations
56. Density functional theory calculations of the EPR parameters for transition metal complexes
57. Matrix infrared spectroscopy and density functional theory calculations of novel transition metal-containing molecules
58. Linear scaling methods in density functional theory calculations
59. Scanning Tunneling Microscopy/Spectroscopy Measurements and Density Functional Theory Calculations on Iridium-Modified Silicon Surfaces and Self-Assembled Monolayer of Organic Molecules on Graphit
60. The Study Of CO2 Adsorption From Flue Gas With Polyamine-based Protic Ionic Liquid Functionalized Mesoporous Silica
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