INIS
applications
74%
approximations
25%
atoms
27%
calculation methods
59%
chains
79%
charges
17%
configuration
19%
convergence
46%
correlations
22%
data
24%
density matrix
22%
electron correlation
29%
electronic structure
71%
electrostatics
17%
energy
38%
equations
14%
equilibrium
29%
evaluation
19%
fourier transformation
19%
gases
22%
geometry
29%
ground states
18%
hartree-fock method
79%
hydrogen
88%
instability
14%
integrals
18%
investigations
14%
levels
34%
matrix elements
27%
molecular orbital method
27%
periodic system
29%
polarizability
56%
polyacetylenes
14%
polymers
100%
potential energy
14%
potentials
19%
quality control
14%
range
16%
solids
22%
space
79%
spin
14%
stability
14%
symmetry
33%
symmetry groups
30%
torsion
14%
units
22%
valence
22%
values
24%
wave functions
14%
xps
14%
Chemistry
Ab Initio Calculation
22%
Acene
14%
Alkane
14%
Atomic Orbital
22%
Band Structure Calculations
44%
Conducting Polymer
14%
Configuration Interaction Methods
7%
Density Functional Theory
7%
Density Matrix
22%
Density of State
7%
Disulfide
14%
Electric Field
14%
Electrical Polarizability
14%
Electron Correlation
24%
Electronic Band Structure
44%
Electronic State
96%
Five-Membered Heterocycles
14%
Fourier Transform
44%
Gaussian Distribution
25%
Gaussian Type Orbital
14%
Hartree-Fock Calculation
44%
Hartree-Fock Method
29%
Helium
14%
Hydrogen
44%
Hydrogen Atom
22%
Ionization Potential
7%
Isocyanide
7%
Lactone
14%
Lattice Constant
14%
LCAO Calculation
7%
MNDO Calculation
7%
Molecular Orbital
14%
Molecular Structure
14%
Møller-Plesset Perturbation Theory
14%
Nanotube
7%
NMR Spectroscopy
14%
Oligomer
14%
Photoelectron
29%
Photoelectron Spectrum
14%
Polarizability
44%
Poly(tetrafluoroethylene)
14%
Polyacetylene Polymer
14%
Potential Energy
14%
Restricted open-shell Hartree-Fock calculation
37%
Spectroscopy
14%
Spin-Spin Coupling Constant
14%
Stereoregular Polymer
32%
Structure
12%
Unrestricted Hartree-Fock Calculation
14%
X-Ray Photoelectron Spectrum
14%
Keyphrases
2-Oxetanone
14%
Ab Initio Electronic Structure
14%
Ab Initio Study
14%
Acenes
14%
Analytical Strategy
14%
Atomic Functions
14%
Band Structure Calculations
14%
Bipolaron
14%
Computing Time
14%
Conducting Polymer
14%
Correctness Properties
14%
Coulomb Potential
14%
Electronic Structure Modification
14%
Energy Band Structure
14%
Fermi Contact
14%
Five-membered Heterocycles
14%
Fourier Space
14%
Functional Form
14%
General Atomics
14%
Hartree-Fock
14%
Helical Polymer
14%
Highly Conducting
14%
Intensity Model
14%
Lattice Summation
14%
Modified-CS
14%
Mulliken Population
14%
NMR Spin-spin Coupling Constant
14%
Numerical Accuracy
14%
Numerical Application
14%
Numerical Strategy
14%
Oxygen Molecule
14%
Polymer Application
14%
Polyphenylene
14%
Polypyrrole
14%
Polythiophene
14%
Population Index
14%
Positive Features
14%
Potential Energy
14%
Quality Control
14%
Radical Cation
14%
Relaxation Energy
14%
Space Polymers
14%
Special Integrals
14%
Spectral Data
14%
Strong Relaxation
14%
Tetracene
14%
Timing Accuracy
14%
X-ray Photoelectron Spectra
14%
XPS Measurements
14%
β-propiolactone
14%
