Engineering & Materials Science
Density functional theory
100%
Atoms
37%
Electrons
32%
Electronic structure
30%
Transition metals
25%
Wave functions
22%
Adsorption
21%
Kinetic energy
19%
Metals
19%
Hydrogen
17%
Oxides
17%
Ground state
15%
Ions
15%
Oxygen
14%
Doping (additives)
14%
Oxygen evolution reaction
13%
Vacancies
13%
Discrete Fourier transforms
12%
Quantum theory
12%
Transition metal oxides
12%
Catalysts
12%
Molecular dynamics
11%
Plasmonics
11%
Carrier concentration
11%
Pyridine
11%
Oxidation
11%
Desorption
11%
Molecules
10%
Hydrides
10%
Electrocatalysts
10%
Water
10%
Oxygen vacancies
10%
Excited states
9%
Thermodynamics
9%
Energy gap
9%
Binding energy
8%
Adhesion
8%
Iron
8%
Decomposition
8%
Photocatalysis
8%
Semiconductor materials
8%
Monolayers
8%
Plasmons
8%
Catalysis
8%
Photocatalysts
8%
Temperature
7%
Ligands
7%
Defects
7%
Electrodes
7%
Solid oxide fuel cells (SOFC)
7%
Positive ions
7%
Dimers
7%
Chemisorption
7%
Charge transfer
7%
Interfacial energy
6%
Aluminum
6%
Hematite
6%
Solar cells
6%
Energy conversion
6%
Thermal barrier coatings
6%
Impurities
6%
Protons
5%
Solar energy
5%
Quantum chemistry
5%
Electronic properties
5%
Conduction bands
5%
Thermochemistry
5%
Carbon
5%
Perovskite
5%
Oxidation-Reduction
5%
Crystals
5%
Chemical activation
5%
Nickel
5%
Electron Transport
5%
Chemical Compounds
Density Functional Theory
57%
Kinetic Energy
28%
Surface
27%
Energy
25%
Electronic State
22%
Simulation
19%
Pseudopotential
18%
Molecular Dynamics
18%
Generalized Valence Bond Theory
17%
Molecular Cluster
17%
Wave Function
16%
Reduction
16%
Hydrogen
14%
Dioxygen
13%
Quantum Mechanics
13%
Photoelectrode
13%
Dissociation
12%
Diffusion
12%
Transition Element
12%
Alloy
12%
Ground State
12%
Oxide
11%
Adsorption
11%
Metal
10%
Multireference Configuration Interaction
10%
Thermal Barrier Coating
10%
Decomposition
10%
Doping Material
10%
Excited State
10%
Orbital
9%
Semiconductor
9%
Quantum Chemistry
9%
Electron Particle
9%
Potential Energy Surface
8%
Band Gap
8%
Electron Correlation
8%
Electron Density
8%
Condensed Matter
8%
Chemistry
8%
Application
7%
Desorption
7%
Transition State
7%
Molecule
7%
Bond Energy
7%
Oxidation Reaction
7%
Strength
7%
Conduction Band
7%
Error
7%
Environment
6%
Thermodynamics
6%
Charge Transfer
6%
Interfacial Energy
6%
Valence Band
6%
Catalyst
6%
Thermochemistry
6%
CASSCF Calculation
6%
Hematite
6%
Body-Centered Cubic Crystal System
6%
Binding Energy
6%
Hydride
6%
Fuel
6%
Monolayer
5%
Ion
5%
Photocatalysis
5%
Solar Cell
5%
Density of State
5%
Force
5%
Work of Adhesion
5%
Dimethyl Ether
5%
Face-Centered Cubic Crystal System
5%
Cathode
5%
Isomerization
5%
Slab Like Crystal
5%
Dihydropyridine
5%
Physics & Astronomy
density functional theory
54%
orbitals
37%
configuration interaction
35%
functionals
23%
kinetic energy
19%
molecular dynamics
19%
adsorption
18%
dissociation
17%
transition metals
16%
flux density
16%
embedding
16%
atoms
16%
pseudopotentials
15%
electronic structure
15%
predictions
13%
energy
13%
electrons
12%
simulation
11%
valence
11%
hydrogen
11%
kinetics
11%
excitation
10%
metals
10%
wave functions
10%
decomposition
10%
molecules
10%
scaling
9%
desorption
9%
adhesion
8%
aluminum
8%
potential energy
8%
approximation
8%
metal oxides
8%
oxygen
7%
thermochemistry
7%
oxidation
7%
charge transfer
7%
electronics
6%
ions
6%
ground state
6%
reaction kinetics
6%
quantum chemistry
6%
interactions
6%
metal surfaces
6%
dimers
6%
self consistent fields
6%
quantum mechanics
6%
carbenes
5%
chemistry
5%
lithium
5%
oxides
5%
catalysts
5%
plasmons
5%
surface reactions
5%
iron
5%
optimization
5%
