INIS
absorption
9%
absorption spectra
12%
applications
27%
approximations
21%
aromatics
9%
atoms
27%
benzene
8%
bond lengths
9%
cancer
8%
carbon
8%
chains
47%
charges
25%
chemistry
11%
chirality
13%
comparative evaluations
40%
corrections
11%
correlations
14%
crystal structure
23%
crystallography
12%
crystals
23%
data
9%
density
8%
density functional method
42%
design
25%
dispersions
8%
distribution
11%
drugs
10%
dyes
8%
dynamics
19%
electric fields
15%
electron correlation
13%
electron density
18%
electrons
14%
electrostatics
16%
energy
23%
enzymes
14%
evaluation
22%
excitation
10%
excited states
15%
fluorescence
19%
functionals
9%
geometry
19%
harmonics
8%
hartree-fock method
28%
humans
15%
hybrids
12%
hydrogen
19%
hydrogen 1
9%
inhibition
13%
interactions
40%
investigations
57%
layers
10%
length
15%
levels
32%
ligands
16%
metals
10%
modeling
17%
modifications
8%
molecular dynamics method
24%
molecules
71%
nmr
12%
nonlinear problems
75%
optical properties
38%
periodicity
8%
phosphates
10%
point charge
9%
polarizability
37%
polarization
8%
polyacetylenes
15%
polymers
17%
prediction
8%
proteins
37%
range
16%
rayleigh scattering
9%
receptors
16%
resolution
10%
rings
23%
salts
8%
second-harmonic generation
10%
shells
27%
simulation
34%
size
14%
solids
21%
solutions
11%
solvents
14%
spectra
14%
spectroscopy
12%
spin
14%
surfaces
9%
switches
14%
symmetry
10%
synthesis
31%
time dependence
18%
triplets
8%
units
21%
values
40%
variations
11%
water
14%
x-ray diffraction
11%
zeolites
13%
Chemistry
1H NMR Spectroscopy
5%
Ab Initio Calculation
6%
Absorption Spectrum
13%
Bond Length
11%
Cation
8%
Charge Density
5%
Chromophore
11%
Crystal Structure
16%
Delayed Fluorescence
10%
Density Functional Theory
43%
DFT-B3LYP Calculation
5%
Dipole Moment
7%
Donor
18%
Electric Field
13%
Electron Correlation
14%
Electron Density
16%
Electronic Property
5%
Electronic State
6%
Enol
7%
Excited State
19%
First Principle
6%
Ground State
8%
Helicene
6%
Hydrogen
7%
Hydrogen Bonding
9%
Hyper Rayleigh Scattering
12%
Hyperpolarizability
100%
Intermolecular Force
5%
Molecular Dynamics
17%
Molecular Orbital
5%
Molecular Structure
6%
Monomer
5%
Møller-Plesset Perturbation Theory
10%
NMR Spectroscopy
6%
Nonlinear Optical Property
16%
Oligomer
15%
Polarizability
43%
Polyacetylene Polymer
15%
Polyene
5%
Purity
8%
Quantum Chemical Calculations
5%
Quantum Chemistry
8%
Raman Optical Activity
6%
Second-Harmonic Generation
10%
Second-Order Nonlinear Optical Property
11%
Solvation
5%
Solvent Effect
7%
Spin State
5%
Structure
23%
Sum-Frequency Generation
8%
Third-Order Nonlinear Optical Property
10%
Time-Dependent Density Functional Theory
13%
Ultraviolet Spectrum
6%
UV/VIS Spectroscopy
6%
X-Ray Diffraction
9%
Keyphrases
First Hyperpolarizability
5%
Second Hyperpolarizability
5%