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Keyphrases
Electronic Properties
74%
Density Functional Theory
49%
DFT Study
38%
Tight-binding
25%
Banded Structure
24%
Optical Properties
24%
Potential Energy Surface
23%
Low Energy
23%
Density of States
22%
Global Minimum
22%
Projected Density of States
21%
Energy Band
20%
Structural Properties
20%
Nanoparticles
19%
Icosahedral
19%
Total Density of States
19%
Molecular Dynamics Study
19%
Pt Atom
17%
Temperature Effect
17%
HOMO-LUMO Gap
17%
Guptas
17%
Crystalline Order
16%
N-body
16%
Bimetallic
15%
Sub-nanometer
15%
Lowest-energy Structure
15%
Ethylene Glycol
15%
Genetic Algorithm
15%
Gupta Potential
14%
Icosahedral Order
14%
Fermi Level
14%
CuAu
14%
Structural Stability
13%
Interatomic Interaction
13%
Metallic Behavior
13%
Structural Motif
13%
B3PW91
13%
Liquid Metal
13%
Hexamer
13%
Coinage Metals
13%
Bimetallic Clusters
13%
Local Minima
12%
NiSi2
12%
Pt Cluster
12%
Mulliken Population Analysis
12%
Doping Effect
11%
Energy Landscape
11%
P-orbital
11%
Gold Nanoclusters
11%
Common Neighbor Analysis
11%
Chemistry
Density Functional Theory
100%
Electronic Property
63%
Density of State
59%
Energetics
34%
Potential Energy Surface
32%
Nanoparticle
29%
First Principle
29%
Ground State
27%
Oxide
25%
Molecular Dynamics
24%
Electronic Band Structure
21%
Catalyst
18%
Graphene
17%
Electronic State
17%
electronics
17%
Energy Landscape
16%
Molecular Cluster
16%
Band Gap
15%
Extended Huckel
14%
Molecular Dynamics Study
14%
HOMO/LUMO Gap
14%
formation
13%
Fermi Level
13%
Absorptivity
12%
Platinum
12%
Gold Cluster
11%
Silicide
11%
Density Functional Theory Study
11%
Structural Motif
11%
Time-Dependent Density Functional Theory
10%
Magnesium Oxide
10%
Binding Energy
10%
Copper Sulfide
10%
Lattice Parameter
10%
Lattice Constant
10%
dimer
10%
Excited State
9%
UV/VIS Spectroscopy
9%
Lowest Unoccupied Molecular Orbital
9%
Pair Distribution Function
9%
Transition Metal
9%
Optical Property
8%
Electric Field
8%
Charge Density
8%
Structure of the Liquid
8%
Melting Point
8%
Dipole Moment
8%
Wave Function
8%
Oscillator Strength
8%
Single Walled Nanotube
8%
