Physics & Astronomy
adatoms
12%
adsorption
9%
amines
6%
amorphous silicon
7%
approximation
16%
atomic structure
15%
atoms
30%
binding energy
7%
carbon
15%
carbon nanotubes
8%
configurations
13%
costs
6%
crystals
11%
defects
18%
density functional theory
36%
diamonds
8%
dimers
7%
dipole moments
6%
dipoles
6%
disorders
9%
electronic structure
27%
electronics
42%
electrons
14%
energy
20%
energy of formation
5%
free energy
7%
functionals
11%
geometry
11%
gradients
8%
graphene
7%
graphite
11%
ground state
15%
hydrogen
12%
hydrogen bonds
20%
ice
42%
impurities
8%
inelastic scattering
5%
infrared spectra
8%
interactions
15%
interstitials
15%
Ising model
5%
isomers
7%
ligands
9%
liquid phases
5%
liquids
41%
machine learning
7%
metal halides
5%
metals
9%
molecular dynamics
100%
molecules
26%
momentum
10%
nanotubes
7%
neutron scattering
6%
optimization
6%
orbitals
11%
oxidation
5%
oxides
9%
oxygen
8%
perturbation theory
5%
phase diagrams
7%
photoelectric emission
6%
physics
6%
plane waves
9%
point defects
7%
positrons
5%
potential energy
15%
predictions
8%
pressure ice
5%
protons
11%
pseudopotentials
28%
sampling
7%
screening
7%
shift
11%
signatures
8%
silicon
20%
simulated annealing
7%
simulation
30%
sodium
10%
spectral signatures
5%
symmetry
7%
temperature
8%
thermodynamic properties
5%
thiols
7%
torque
10%
tunnel junctions
6%
valence
5%
vanadium
8%
water
38%
x ray absorption
7%
Engineering & Materials Science
Adatoms
16%
Adsorption
5%
Amines
7%
Amorphous silicon
5%
Atoms
45%
Band structure
12%
Binding energy
9%
Boron nitride
5%
Carbon
13%
Carbon nanotubes
7%
Catalysts
10%
Computer simulation
13%
Core levels
5%
Crystalline materials
18%
Crystals
7%
Deep neural networks
6%
Defects
12%
Density functional theory
49%
Electrodes
11%
Electronic properties
36%
Electronic states
5%
Electronic structure
39%
Electrons
21%
Energy gap
9%
Enzymes
10%
Experiments
11%
Fermi level
5%
Functional groups
5%
Geometry
8%
Graphene
13%
Graphite
8%
Ground state
24%
Heterojunctions
5%
Hydrogen
15%
Hydrogen bonds
7%
Hydrogen production
11%
Ice
15%
Impurities
10%
Inelastic neutron scattering
5%
Infrared radiation
6%
Ionization potential
5%
Ions
5%
Iron
9%
Isomers
9%
Ligands
8%
Liquids
16%
Local density approximation
6%
Metal halides
6%
Metalloids
10%
Metals
7%
Molecular dynamics
84%
Molecules
20%
Monolayers
6%
Nanotubes
10%
Neutron scattering
6%
Oxidation
6%
Oxides
7%
Oxygen
7%
Photoelectrons
5%
Photoemission
8%
Point defects
6%
Polarization
6%
Positive ions
8%
Positrons
6%
Potential energy surfaces
10%
Proteins
5%
Protonation
5%
Pyrites
7%
Scanning tunneling microscopy
5%
Screening
5%
Semiconductor materials
9%
Silicon
21%
Sodium
5%
Spin orbit coupling
5%
Structural properties
19%
Temperature
13%
Vacancies
24%
Vanadium
9%
Water
21%
X rays
5%
Yttria stabilized zirconia
5%
Chemical Compounds
Adatoms
11%
Amorphous Material
8%
Amorphous Silicon
5%
Annealing
6%
Application
6%
Band Gap
9%
Behavior as Electrode
7%
Binding Energy
7%
Boron Nitride Nanotube
5%
Carbon Atom
7%
Carbon Nanotube
5%
Compound Isomer
5%
Condensed Matter
9%
Conductance
6%
Core Level
5%
Correlation Function
7%
Crystal Point Defect
6%
Density Functional Theory
34%
Density of State
5%
Diffusion
13%
Dioxygen
7%
Dipole
6%
Dipole Moment
7%
Electron Correlation Energy
5%
Electron Particle
9%
Electron Spin
10%
Electronic Band Structure
8%
Electronic Property
23%
Electronic State
26%
Energy
25%
Energy Barrier
5%
Environment
8%
Error
6%
Force
13%
Gibbs Free Energy
6%
Graphene
9%
Graphite
5%
Graphite Oxide
6%
Ground State
15%
Hexagonal Space Group
6%
Hydrogen
9%
Hydrogen Bond
8%
Inelastic Neutron Scattering
6%
Interatomic Potential
8%
Ligand
5%
Liquid
17%
Local-Density Approximation
11%
Molecular Cluster
31%
Molecular Dynamics
63%
Molecule
16%
Momentum Distribution
22%
Nanotube
6%
Nonconductor
8%
Nonequilibrium
8%
Orbital
10%
Path Integral
13%
Photoemission
5%
Plane Wave
14%
Polarization
5%
Positron
5%
Potential Energy Surface
16%
Pressure
6%
Proton
6%
Pseudopotential
28%
Pyrite
5%
Resonant Tunneling
5%
Sampling
8%
Semiconductor
6%
Simulation
36%
Structure Factor
8%
Surface
15%
Torque
7%
Transition of Liquid Modification
10%
Tunneling
6%
Tunneling Conductance
5%
