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INIS
density functional method
100%
surfaces
76%
hydrogen
71%
molecular dynamics method
70%
water
69%
simulation
57%
oxygen
51%
catalysts
48%
adsorption
46%
molecules
45%
atoms
41%
metals
41%
energy
35%
carbon nanotubes
29%
electrochemistry
29%
ions
27%
doped materials
26%
barriers
26%
protons
23%
comparative evaluations
22%
nanoparticles
22%
solvation
21%
ligands
19%
dynamics
19%
dissociation
19%
electrocatalysts
18%
iron
18%
cars
18%
liquids
17%
solvents
17%
oxidation
17%
carbon
17%
platinum
17%
layers
17%
carbon dioxide
16%
interactions
15%
modeling
15%
nitrogen
15%
applications
15%
shells
14%
reduction
14%
approximations
13%
free energy
13%
sulfuric acid
13%
gases
13%
electrodes
13%
machine learning
12%
electron transfer
12%
electrons
12%
vacancies
11%
Chemistry
Density Functional Theory
94%
Hydrogen
43%
Molecular Dynamics
41%
Dioxygen
37%
Molecular Dynamics Simulation
29%
Catalyst
28%
Solvation
24%
formation
23%
First Principle
17%
Hydrogen Bonding
16%
electrode
14%
Pseudopotential
14%
Electron Transport
13%
Molecular Dynamics Study
11%
Catalyst Activity
11%
Chemical Kinetics Characteristics
11%
Nanoparticle
11%
Sulfuric Acid
10%
Alloy
10%
Free Energy
10%
Plane Wave
10%
Density Functional Theory Study
10%
Reaction Activation Energy
10%
Local-Density Approximation
9%
Atomic Layer Epitaxy
9%
Energy Barrier
9%
Methanol
9%
Chemistry
9%
Aluminum
9%
Platinum
9%
Proton Transfer
9%
Electrocatalyst
8%
Zinc Oxide
7%
electronics
7%
Nitrogen
7%
Transition Metal
7%
Carbonylation
7%
Ammonia
7%
Energetics
6%
Thermodynamics
6%
Ethyl
6%
Oxygen Atom
6%
Carbon Nanotube
6%
Reaction Path
6%
Single Walled Nanotube
6%
Diethylzinc
6%
Catalysis
6%
Liquid Water
6%
Fullerene
5%
Electronic State
5%
Keyphrases
Density Functional Theory
59%
Ab Initio Molecular Dynamics
32%
Molecular Dynamics Simulation
23%
Hydrogen Evolution Reaction
22%
Density Functional Calculations
19%
Adsorption
16%
Oxygen Evolution Reaction
16%
Density Functional Study
16%
Solvation
14%
Computational Study
14%
Ab Initio Study
14%
Hydrogen Adsorption
14%
Structural Properties
13%
Reaction Pathway
12%
Hydrogen Bond (H-bond)
12%
Density Functional
12%
Catalytic Activity
12%
Sulfuric Acid
12%
Water Molecule
12%
Car-Parrinello Molecular Dynamics
12%
Dissociation
11%
Molecular Dynamics Study
11%
Cu(I)
11%
Co-adsorption
11%
Ab Initio Molecular Dynamics Simulation
10%
Atomic Layer Deposition
10%
DFT Study
10%
Single-walled Carbon Nanotubes (SWCNTs)
10%
Proton Transfer
10%
Local Density Approximation
10%
Pseudopotential
9%
Oxygen Atom
9%
Hydronium Ion
9%
Metal Ions
9%
First-principles
9%
Complexation Studies
9%
Ultra-soft Pseudo-potential
9%
Machine Learning
9%
Optimal Catalyst
8%
Zinc Oxide
8%
Gradient Correction
8%
Non-aqueous Solvents
8%
Gas Phase
8%
Carbon-encapsulated Iron Nanoparticles
8%
Activation Energy
7%
Adsorption Trends
7%
Electrocatalyst
7%
Molecular Dynamics
7%
Density Functional Method
7%
Adsorption Energy
7%
