Chemical Compounds
Polyacetylene Polymer
Electron correlations
Chain length
Polysilanes
Polymers
Molecules
Oligomers
Zeolites
Molecular dynamics
Polyynes
Band structure
Electrons
Vibrational spectra
Bond length
Hydrogen
polythiophene
Molecular orbitals
Water
Electronic properties
helicenes
Polyethylene
Electronic structure
Geometry
Optical properties
Polarization
Dimers
Aromatic polymers
austin
Polyenes
Excitation energy
Excited states
Computer simulation
Dipole moment
Tensors
Atoms
Energy gap
Derivatives
Carbon Monoxide
3-methyl-4-nitropyridine 1-oxide
Extrapolation
triethylaluminum
Infrared radiation
Electron-electron interactions
prolinol
Hartree approximation
Set theory
lumiflavin
Complexation
merocyanine
Thiophenes
Physics & Astronomy
polyacetylene
oligomers
polysilanes
electronics
polymers
approximation
electrons
alternations
cells
zeolites
molecular dynamics
geometry
electric dipoles
molecules
polyethylenes
orbitals
water
hydrogen
simulation
molecular orbitals
harmonics
evaluation
harmonic oscillators
excitation
dimers
optical properties
polarization
quantum chemistry
strip
plane waves
energy
synthesis
zwitterions
interactions
self consistent fields
vibrational spectra
incentives
thiophenes
formalism
carbon
analogs
torsion
nuclear relaxation
inclusions
dipole moments
coefficients
extrapolation
topology
polymorphism
configuration interaction
Engineering & Materials Science
Polyacetylenes
Zeolites
Molecular dynamics
Electron correlations
Chain length
Molecules
Band structure
Dimers
Vibrational spectra
Electronic structure
Water
Polymers
Oligomers
Complexation
Polysilanes
Computer simulation
Electrostatics
Dimerization
Electronic properties
Torsional stress
Adsorbates
Atoms
Molecular sieves
Copolymerization
Conformations
Adsorbents
Electrons
Polymerization
Bond length
Trajectories
Local density approximation
