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molecules
82%
nonlinear problems
79%
investigations
62%
chains
50%
interactions
46%
density functional method
46%
comparative evaluations
45%
simulation
44%
values
43%
optical properties
42%
proteins
42%
polarizability
38%
synthesis
36%
levels
34%
applications
32%
atoms
31%
molecular dynamics method
31%
energy
29%
charges
29%
hartree-fock method
29%
design
28%
shells
27%
crystal structure
26%
evaluation
26%
rings
26%
crystals
25%
units
23%
approximations
23%
electron density
22%
dynamics
22%
solids
21%
time dependence
21%
hydrogen
21%
zeolites
20%
geometry
20%
receptors
20%
polymers
19%
fluorescence
19%
modeling
19%
water
19%
ligands
18%
electrostatics
17%
range
17%
electrons
17%
solvents
17%
inhibition
17%
enzymes
16%
excited states
16%
correlations
16%
spin
16%
length
16%
electric fields
16%
humans
16%
spectra
16%
size
15%
hybrids
15%
solutions
15%
chirality
14%
distribution
14%
switches
14%
chemistry
14%
polyacetylenes
14%
crystallography
14%
absorption spectra
13%
electron correlation
13%
spectroscopy
13%
resolution
13%
drugs
12%
nmr
12%
variations
12%
x-ray diffraction
12%
rayleigh scattering
12%
excitation
11%
symmetry
11%
second-harmonic generation
11%
corrections
11%
data
11%
absorption
11%
surfaces
11%
metals
11%
layers
11%
hydrogen 1
10%
triplets
10%
functionals
10%
point charge
10%
phosphates
10%
aromatics
10%
dyes
9%
benzene
9%
periodicity
9%
optical activity
9%
cancer
9%
bond lengths
9%
density
9%
harmonics
9%
molecular structure
9%
stability
9%
prediction
9%
performance
9%
dispersions
9%
Chemistry
Hyperpolarizability
100%
Polarizability
39%
Density Functional Theory
38%
Excited State
19%
Electron Density
19%
Donor
18%
Structure
18%
Crystal Structure
18%
Nonlinear Optical Property
17%
Time-Dependent Density Functional Theory
16%
Molecular Dynamics
16%
Zeolite
16%
Oligomer
14%
Polyacetylene Polymer
14%
Electron Correlation
14%
Electric Field
14%
Hyper Rayleigh Scattering
14%
Absorption Spectrum
12%
Second-Order Nonlinear Optical Property
12%
Second-Harmonic Generation
11%
Hydrogen Bonding
11%
Bond Length
11%
Chromophore
11%
Delayed Fluorescence
10%
Quantum Chemistry
10%
Møller-Plesset Perturbation Theory
10%
Third-Order Nonlinear Optical Property
10%
X-Ray Diffraction
9%
Ground State
9%
Molecular Structure
8%
Sum-Frequency Generation
8%
Enol
8%
Ab Initio Calculation
8%
Dipole Moment
8%
Raman Optical Activity
8%
Electronic State
7%
Solvent Effect
7%
Purity
7%
Hydrogen
6%
Helicene
6%
Electronic Property
6%
Cation
6%
NMR Spectroscopy
6%
Charge Density
6%
Electrostatic Potential
6%
UV/VIS Spectroscopy
6%
Ultraviolet Spectrum
6%
First Principle
6%
DFT-B3LYP Calculation
6%
Molecular Dynamics Simulation
6%
Molecular Orbital
6%
Optical Property
5%
Solvation
5%
1H NMR Spectroscopy
5%
Quantum Chemical Calculations
5%
Energetics
5%
Deoxyribonucleic Acid
5%
Polyene
5%
Spin State
5%
Monomer
5%
Conformational Isomer
5%
Molecular Property
5%
Keyphrases
Zeolite
12%
Raman Optical Activity
7%
Electron Density Map
6%
Electron Density Distribution
6%
Molecular Dynamics Simulation
6%
Electron Density
5%
Second Hyperpolarizability
5%
First Hyperpolarizability
5%
Ferrierite
5%