Chemistry
Density Functional Theory
100%
Nanocage
100%
Adsorption
75%
Energy
50%
DFT-B3LYP Calculation
50%
Structure
25%
Analytical Method
25%
Intermolecular Force
25%
Density of State
25%
Electron Configuration
25%
Lowest Unoccupied Molecular Orbital
25%
Surface
25%
Atom
25%
Diazomethane
25%
Particle Size
25%
Gas
25%
Chemical Bond
25%
INIS
adsorption
100%
investigations
100%
energy
66%
electrons
33%
surfaces
33%
cam
33%
atoms
33%
interactions
33%
density of states
33%
functionals
33%
configuration
33%
size
33%
charges
33%
gases
33%
Keyphrases
NBO Analysis
25%
Diazomethane
25%
QTAIM Analysis
25%
Electron Configuration
25%
NCI Analysis
25%
B3LYP-D3
25%
Exterior Surface
25%
Wiberg Bond Index
25%
M06-2X
25%
Natural Charge
25%
HOMO Energy
25%
B3LYP Functional
25%
Material Science
Adsorption
100%
Density
33%
Surface
33%
Gas
33%