Physics & Astronomy
adatoms
11%
adsorption
9%
amines
6%
amorphous silicon
6%
approximation
15%
atomic structure
14%
atoms
29%
binding energy
7%
carbon
14%
carbon nanotubes
8%
configurations
12%
costs
6%
crystals
11%
defects
17%
density functional theory
36%
diamonds
8%
dimers
7%
dipole moments
6%
dipoles
5%
disorders
8%
electronic structure
26%
electronics
40%
electrons
14%
energy
19%
energy of formation
5%
free energy
7%
functionals
11%
geometry
11%
gradients
8%
graphene
7%
graphite
11%
ground state
14%
hydrogen
12%
hydrogen bonds
19%
ice
44%
impurities
8%
inelastic scattering
5%
infrared spectra
8%
interactions
14%
interstitials
13%
isomers
7%
ligands
8%
liquid phases
6%
liquids
42%
machine learning
12%
melting
5%
metals
9%
molecular dynamics
100%
molecules
26%
momentum
10%
nanotubes
6%
neutron scattering
6%
optimization
6%
orbitals
11%
oxides
9%
oxygen
8%
perturbation theory
5%
phase diagrams
6%
photoelectric emission
6%
physics
6%
plane waves
8%
point defects
7%
positrons
5%
potential energy
15%
predictions
7%
pressure ice
5%
protons
11%
pseudopotentials
27%
sampling
7%
screening
7%
shift
11%
signatures
8%
silicon
20%
simulated annealing
6%
simulation
30%
sodium
9%
spectral signatures
5%
symmetry
7%
temperature
8%
thermodynamic properties
5%
thiols
6%
torque
10%
trapping
5%
tunnel junctions
6%
valence
5%
vanadium
8%
water
40%
x ray absorption
7%
Engineering & Materials Science
Adatoms
15%
Adsorption
5%
Amines
7%
Amorphous silicon
5%
Atoms
44%
Band structure
12%
Binding energy
9%
Boron nitride
5%
Carbon
13%
Carbon nanotubes
7%
Catalysts
10%
Computer simulation
13%
Core levels
5%
Crystalline materials
17%
Crystals
7%
Deep neural networks
8%
Defects
11%
Density functional theory
49%
Electrodes
10%
Electronic properties
35%
Electronic states
5%
Electronic structure
38%
Electrons
20%
Energy gap
9%
Enzymes
10%
Experiments
11%
Fermi level
5%
Functional groups
5%
Geometry
8%
Graphene
12%
Graphite
8%
Ground state
23%
Hydrogen
14%
Hydrogen bonds
7%
Hydrogen production
11%
Ice
15%
Impurities
9%
Inelastic neutron scattering
5%
Infrared radiation
5%
Ionization potential
5%
Ions
5%
Iron
8%
Isomers
9%
Ligands
8%
Liquids
15%
Local density approximation
6%
Metal halides
6%
Metalloids
10%
Metals
7%
Molecular dynamics
84%
Molecules
19%
Monolayers
5%
Nanotubes
10%
Neutron scattering
6%
Oxidation
6%
Oxides
7%
Oxygen
7%
Photoelectrons
5%
Photoemission
7%
Point defects
6%
Polarization
6%
Positive ions
8%
Positrons
6%
Potential energy surfaces
10%
Proton transfer
5%
Protonation
5%
Pyrites
7%
Scanning tunneling microscopy
5%
Screening
5%
Semiconductor materials
9%
Silicon
20%
Sodium
5%
Spin orbit coupling
5%
Structural properties
18%
Temperature
12%
Vacancies
23%
Vanadium
9%
Water
23%
X rays
5%
Chemical Compounds
Adatoms
11%
Amorphous Material
8%
Amorphous Silicon
5%
Annealing
5%
Application
6%
Band Gap
9%
Behavior as Electrode
6%
Binding Energy
7%
Boron Nitride Nanotube
5%
Carbon Atom
7%
Carbon Nanotube
5%
Compound Isomer
5%
Condensed Matter
9%
Conductance
6%
Correlation Function
6%
Crystal Point Defect
5%
Density Functional Theory
34%
Diffusion
11%
Dioxygen
6%
Dipole
6%
Dipole Moment
7%
Electron Correlation Energy
5%
Electron Particle
9%
Electron Spin
10%
Electronic Band Structure
8%
Electronic Property
22%
Electronic State
25%
Energy
24%
Energy Barrier
6%
Environment
8%
Error
6%
Force
14%
Gibbs Free Energy
7%
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
18%
Local-Density Approximation
10%
Molecular Cluster
30%
Molecular Dynamics
65%
Molecule
16%
Momentum Distribution
22%
Nanotube
6%
Nonconductor
7%
Nonequilibrium
7%
Orbital
10%
Path Integral
12%
Photoemission
5%
Plane Wave
14%
Positron
5%
Potential Energy Surface
16%
Pressure
7%
Proton
6%
Pseudopotential
27%
Pyrite
5%
Sampling
8%
Semiconductor
6%
Simulation
37%
Structure Factor
8%
Surface
16%
Torque
7%
Transition of Liquid Modification
10%
Transport Property
5%
Tunneling
6%
Tunneling Conductance
5%
