Keyphrases
Density Functional Study
70%
Electronic Structure
42%
Adsorption
36%
Density Functional
36%
Density Functional Calculations
34%
Cluster Model
33%
Model Cluster
31%
Density Functional Method
30%
Zeolite
24%
Computational Study
23%
Ethylene
23%
Adsorption Complex
21%
Linear Combination
21%
MgO Surface
20%
Density Functional Model
19%
Gaussian-type Orbitals
19%
Metal Clusters
19%
Adsorbate
19%
Uranyl
18%
Relativistic Density Functional
18%
Cluster Studies
17%
Binding Energy
17%
Adsorption Energy
16%
Scattered Wave
15%
Scalar
15%
Embedded Cluster
14%
Vibrational Frequencies
14%
(001) Surface
14%
Density Functional Theory
13%
Local Density Functional
13%
CO Molecule
13%
Polarizable
12%
All-electron
12%
Gas Phase
12%
Bond Length
11%
Zeolite Support
11%
Quantum Chemistry
11%
Slab Model
11%
Co-adsorption
10%
Ni(110)
9%
Activation Barrier
9%
Pd(111)
9%
Metal Atoms
9%
Kohn-Sham
9%
MgO(001)
9%
First-principles
9%
Benzene
9%
Chemisorption
8%
Cluster Calculations
8%
Functional Clusters
8%
Chemistry
Density Functional Theory
100%
Cluster Model
57%
Electronic State
44%
Density Functional Theory
38%
Ethylene
29%
Transition Metal
27%
Magnesium Oxide
26%
electronics
24%
Binding Energy
22%
Hydrogen
21%
formation
20%
Gaussian Type Orbital
20%
Vibrational Frequency
20%
Energetics
16%
DNA
15%
dimer
15%
stability
15%
Adsorption Energy
14%
Bond Length
14%
Palladium
14%
Hartree-Fock Calculation
13%
Ionization Potential
13%
First Principle
13%
Hydrogenation
11%
Metal Atom
11%
Molecular Orbital
11%
Solvation
10%
Ground State
10%
Alkene
9%
Chemisorption
9%
Electron Density
9%
epoxidation
9%
Methanol
8%
Rhodium
8%
Electronic Property
8%
Dehydrogenation
8%
Photoelectron Spectrum
8%
Silver
7%
Benzene
7%
Donor
7%
Oxygen Atom
7%
Cleavage
7%
Solvent Effect
7%
Molecular Mechanic
7%
Extended X Ray Absorption Fine Structure Spectroscopy
7%
Excited State
7%
ZINDO Calculation
6%
Base
6%
Faujasite
6%
Quantum Theory
6%