Keyphrases
Ab Initio Calculations
31%
Ab Initio Molecular Dynamics Simulation
11%
Adatoms
11%
Adsorption
14%
Antisite
14%
Atomic Geometry
12%
Axial Ligand
12%
Band Gap
21%
Banded Structure
13%
Base-free
10%
Binding Energy
24%
Cadmium Telluride
42%
Carbon Nanotubes
77%
Catalytic Activity
11%
Cubic Boron Nitride (c-BN)
18%
Density Functional Calculations
33%
Electron Reduction
10%
Electronic Properties
51%
Electronic Structure
20%
First-principles Calculations
30%
Formation Energy
33%
Gallium Arsenide
18%
Global Minimum
11%
Graphene
18%
Lithium
12%
Low Energy
15%
Macrocycles
12%
Metal Center
12%
Metallic Character
12%
Molecular Dynamics Simulation
12%
Multi-walled Carbon Nanotubes (MWCNTs)
41%
Nanoline
13%
Nanotubes
16%
O2 Molecule
12%
Oxygen Impurity
10%
Oxygen Reduction Reaction
47%
Pentacoordinate
14%
Phthalocyanine
21%
Pyridine
14%
Semiconductors
11%
Si(001) Surface
12%
Si(111)
31%
Silica
22%
Singlet
12%
Spin Density Functional Calculations
11%
Stability Properties
28%
State of Charge
29%
Structural Properties
15%
Triplet
13%
Zinc Porphyrin
19%
Chemistry
Ab Initio Calculation
11%
Adatoms
13%
Band Gap
20%
Base
5%
Binding Energy
17%
Carbon Nanotube
55%
Chemical Bonding
6%
Density Functional Theory
47%
Dielectric Spectroscopy
5%
Dioxygen
6%
Donor
5%
Electro Analytical Method
6%
Electrocatalysis
5%
Electrocatalyst
12%
Electrocatalytic Activity
5%
Electron Transfer
8%
Electron Transport
8%
Electronic Band Structure
17%
Electronic Property
18%
Electronic State
16%
Energetics
20%
EPR Spectroscopy
7%
First Principle
25%
Gallium
6%
Graphene
18%
Hydrogen
17%
Lithium
9%
Macrocycle
11%
Magnetic Property
10%
Molecular Cluster
6%
Molecular Dynamics
7%
Nanotube
7%
Oxygen Reduction Reaction
59%
Phthalocyanine
44%
Porphyrin
18%
Potential Energy Surface
11%
Quasiparticle
6%
Relaxation
5%
Silicide
6%
Silicon
9%
Single Walled Nanotube
33%
Spin State
12%
Structure
16%
Tellurium
9%
Transition Element
16%
X-Ray Photoelectron Spectroscopy
7%
Zigzag Carbon Nanotube
7%
Material Science
Ab Initio Calculation
35%
Amorphous Material
5%
Anisotropy
5%
Boron
7%
Cadmium
18%
Carbon Nanotube
100%
Catalysis
10%
Catalyst Activity
11%
Chemical Bonding
7%
Cubic Boron Nitride
18%
Density
86%
Desorption
6%
Electrocatalysts
20%
Electron Transfer
9%
Electronic Band Structure
9%
Electronic Property
48%
Electronic Structure
21%
Film
8%
Gallium Arsenide
18%
Graphene
18%
Hydrogen Peroxide
6%
Hydrogenation
5%
Lithium
9%
Magnetic Property
11%
Nanocrystalline Material
6%
Nanopore
5%
Nanoribbon
9%
Nanotube
13%
Optical Property
7%
Oxynitride
9%
Peroxide
11%
Photovoltaics
10%
Silicon
12%
Solar Cell
9%
Structural Property
11%
Surface Energy
9%
Transition Metal
16%
X-Ray Photoelectron Spectroscopy
13%
