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