Keyphrases
Small Molecules
100%
Computational Study
100%
Iron Minerals
100%
Methylamine
100%
Density Functional Theory
66%
Miller Indices
50%
Iron Oxide
33%
D-orbital
33%
Mackinawite
33%
Van Der Waals Interaction
33%
Vacuum Condition
33%
Bulk Properties
33%
Benzene Molecule
33%
Surface Structure
16%
Surface Reactivity
16%
Catalytic Properties
16%
Nitrogen Oxides
16%
Interatomic Distance
16%
Reaction Mechanism
16%
Surface Energy
16%
Surface Properties
16%
Mechanical Stability
16%
Density Functional Calculations
16%
Geometry Optimization
16%
Tetragonal
16%
Hematite Fe2O3
16%
Van Der Waals
16%
N Atoms
16%
(111) Surface
16%
Temperature Programmed Desorption
16%
Metallic Surfaces
16%
Capping Agent
16%
Crystal Morphology
16%
Cation-anion Interaction
16%
Dissociation Reaction
16%
Stable Surface
16%
Surface Complexes
16%
Outer-sphere
16%
Sphere Surface
16%
Surface Inspection
16%
Desorption Temperature
16%
Spectroscopic Evidence
16%
Interlayer Separation
16%
Benzene Ring
16%
NO Molecule
16%
(001) Surface
16%
Desorption Process
16%
Charge-transfer Insulator
16%
Separation Distance
16%
Adsorption Activation
16%
Nanocatalyst
16%
Bonding Nature
16%
Adsorption Mechanism
16%
GGA + U
16%
Arsenic Acid
16%
Surface Adsorption
16%
Impurity Atoms
16%
Optimized Value
16%
Adsorption-decomposition
16%
Bidentate Adsorption
16%
NOx Gas
16%
Interstitial Impurities
16%
Sulfur Atom
16%
Lone Electron Pair
16%
Arts Methodologies
16%
Dispersive Interactions
16%
NO2 Molecule
16%
Adsorption Complex
16%
Chemistry
Density Functional Theory
100%
Methylamine
75%
Desorption
50%
Van Der Waals Force
50%
Benzene
50%
Catalyst Property
25%
Interfacial Energy
25%
Sulfur Atom
25%
Dissociation Reaction
25%
Surface Property
25%
Nitrogen Dioxide
25%
Crystal Morphology
25%
Benzene Ring
25%
stability
25%
Nitrogen Oxide
25%
Arsenous Acid
25%
Density Functional Theory
25%
Surface Structure
25%
Material Science
Surface (Surface Science)
100%
Density
41%
Desorption
16%
Surface Structure
8%
Hematite
8%
Surface Energy
8%
Surface Property
8%
Mechanical Stability
8%
Nitrogen Oxide
8%
Nitrogen Dioxide
8%