Physics & Astronomy
molecular dynamics
100%
liquids
41%
electronics
41%
ice
40%
water
38%
density functional theory
36%
simulation
30%
atoms
30%
pseudopotentials
28%
electronic structure
27%
molecules
27%
silicon
20%
hydrogen bonds
20%
energy
20%
defects
18%
approximation
16%
potential energy
15%
atomic structure
15%
interstitials
15%
carbon
15%
interactions
15%
ground state
14%
electrons
14%
configurations
12%
hydrogen
12%
adatoms
12%
functionals
11%
crystals
11%
geometry
11%
protons
11%
graphite
11%
orbitals
11%
shift
11%
torque
10%
momentum
10%
sodium
10%
oxides
9%
adsorption
9%
metals
9%
ligands
9%
plane waves
9%
disorders
9%
impurities
9%
gradients
8%
diamonds
8%
infrared spectra
8%
carbon nanotubes
8%
oxygen
8%
vanadium
8%
predictions
8%
temperature
8%
binding energy
7%
point defects
7%
sampling
7%
symmetry
7%
isomers
7%
screening
7%
graphene
7%
machine learning
7%
x ray absorption
7%
signatures
7%
dimers
7%
free energy
7%
nanotubes
7%
simulated annealing
7%
thiols
7%
amorphous silicon
7%
phase diagrams
7%
neutron scattering
6%
amines
6%
costs
6%
photoelectric emission
6%
tunnel junctions
6%
physics
6%
dipole moments
6%
optimization
6%
dipoles
6%
spectral signatures
5%
liquid phases
5%
valence
5%
energy of formation
5%
pressure ice
5%
positrons
5%
perturbation theory
5%
thermodynamic properties
5%
inelastic scattering
5%
metal halides
5%
Ising model
5%
oxidation
5%
Engineering & Materials Science
Molecular dynamics
84%
Density functional theory
49%
Atoms
45%
Electronic structure
39%
Electronic properties
36%
Vacancies
24%
Water
21%
Electrons
21%
Ground state
21%
Silicon
21%
Molecules
20%
Structural properties
19%
Crystalline materials
18%
Adatoms
16%
Liquids
15%
Hydrogen
15%
Ice
13%
Computer simulation
13%
Carbon
13%
Graphene
13%
Temperature
13%
Band structure
12%
Defects
12%
Experiments
11%
Hydrogen production
11%
Electrodes
11%
Enzymes
10%
Catalysts
10%
Metalloids
10%
Nanotubes
10%
Potential energy surfaces
10%
Impurities
10%
Vanadium
10%
Semiconductor materials
9%
Isomers
9%
Energy gap
9%
Binding energy
9%
Iron
9%
Graphite
8%
Geometry
8%
Positive ions
8%
Ligands
8%
Photoemission
8%
Pyrites
8%
Crystals
7%
Amines
7%
Metals
7%
Carbon nanotubes
7%
Oxides
7%
Oxygen
7%
Hydrogen bonds
7%
Positrons
6%
Point defects
6%
Local density approximation
6%
Neutron scattering
6%
Metal halides
6%
Polarization
6%
Oxidation
6%
Deep neural networks
6%
Infrared radiation
6%
Monolayers
6%
Photoelectrons
5%
Electronic states
5%
Scanning tunneling microscopy
5%
Sodium
5%
Protonation
5%
Ionization potential
5%
Core levels
5%
Functional groups
5%
Ions
5%
Boron nitride
5%
Screening
5%
Inelastic neutron scattering
5%
Spin orbit coupling
5%
Fermi level
5%
Amorphous silicon
5%
X rays
5%
Adsorption
5%
Proteins
5%
Yttria stabilized zirconia
5%
Heterojunctions
5%
Chemical Compounds
Molecular Dynamics
63%
Simulation
36%
Density Functional Theory
34%
Molecular Cluster
31%
Pseudopotential
28%
Electronic State
26%
Energy
25%
Electronic Property
23%
Momentum Distribution
22%
Liquid
17%
Potential Energy Surface
16%
Molecule
16%
Surface
15%
Plane Wave
14%
Ground State
14%
Path Integral
13%
Diffusion
13%
Force
13%
Adatoms
11%
Local-Density Approximation
11%
Electron Spin
10%
Orbital
10%
Transition of Liquid Modification
10%
Graphene
9%
Electron Particle
9%
Condensed Matter
9%
Hydrogen
9%
Band Gap
9%
Hydrogen Bond
8%
Structure Factor
8%
Interatomic Potential
8%
Environment
8%
Electronic Band Structure
8%
Nonconductor
8%
Sampling
8%
Nonequilibrium
8%
Dipole Moment
7%
Binding Energy
7%
Carbon Atom
7%
Torque
7%
Amorphous Material
7%
Correlation Function
7%
Dioxygen
7%
Behavior as Electrode
7%
Graphite Oxide
6%
Tunneling
6%
Proton
6%
Error
6%
Hexagonal Space Group
6%
Nanotube
6%
Pressure
6%
Dipole
6%
Conductance
6%
Semiconductor
6%
Gibbs Free Energy
6%
Inelastic Neutron Scattering
6%
Crystal Point Defect
6%
Annealing
6%
Carbon Nanotube
5%
Application
5%
Ligand
5%
Compound Isomer
5%
Positron
5%
Pyrite
5%
Electron Correlation Energy
5%
Graphite
5%
Boron Nitride Nanotube
5%
Tunneling Conductance
5%
Photoemission
5%
Amorphous Silicon
5%
Polarization
5%
Core Level
5%
Density of State
5%
Energy Barrier
5%
Resonant Tunneling
5%
