INIS
nonlinear problems
76%
molecules
73%
investigations
59%
chains
47%
density functional method
43%
interactions
42%
comparative evaluations
41%
values
40%
optical properties
39%
proteins
38%
polarizability
37%
simulation
35%
levels
33%
synthesis
33%
hartree-fock method
28%
applications
28%
atoms
27%
shells
27%
design
26%
charges
26%
molecular dynamics method
24%
energy
24%
rings
23%
crystals
23%
units
23%
crystal structure
23%
evaluation
22%
approximations
21%
solids
21%
dynamics
19%
fluorescence
19%
hydrogen
19%
geometry
19%
time dependence
18%
electron density
18%
polymers
17%
modeling
17%
receptors
16%
range
16%
ligands
16%
electrostatics
16%
length
15%
humans
15%
excited states
15%
solvents
15%
spin
15%
electric fields
15%
spectra
15%
water
15%
polyacetylenes
15%
size
14%
enzymes
14%
electrons
14%
correlations
14%
switches
14%
chirality
14%
electron correlation
13%
hybrids
13%
zeolites
13%
inhibition
13%
absorption spectra
12%
crystallography
12%
spectroscopy
12%
chemistry
12%
solutions
12%
nmr
12%
variations
11%
distribution
11%
second-harmonic generation
11%
corrections
11%
x-ray diffraction
11%
rayleigh scattering
11%
drugs
11%
metals
10%
layers
10%
symmetry
10%
resolution
10%
excitation
10%
absorption
10%
phosphates
10%
aromatics
9%
functionals
9%
point charge
9%
hydrogen 1
9%
surfaces
9%
triplets
9%
bond lengths
9%
data
9%
cancer
9%
harmonics
8%
benzene
8%
carbon
8%
periodicity
8%
modifications
8%
salts
8%
optical activity
8%
polarization
8%
density
8%
prediction
8%
dyes
8%
Chemistry
Hyperpolarizability
100%
Density Functional Theory
44%
Polarizability
43%
Structure
23%
Excited State
19%
Donor
18%
Molecular Dynamics
18%
Nonlinear Optical Property
17%
Crystal Structure
16%
Electron Density
16%
Oligomer
15%
Polyacetylene Polymer
15%
Electron Correlation
14%
Electric Field
13%
Time-Dependent Density Functional Theory
13%
Absorption Spectrum
13%
Hyper Rayleigh Scattering
13%
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
9%
Sum-Frequency Generation
8%
Purity
8%
Cation
8%
Ground State
8%
Solvent Effect
7%
Hydrogen
7%
Enol
7%
Dipole Moment
7%
UV/VIS Spectroscopy
6%
NMR Spectroscopy
6%
Electronic State
6%
Molecular Structure
6%
Ab Initio Calculation
6%
First Principle
6%
Ultraviolet Spectrum
6%
Raman Optical Activity
6%
Helicene
6%
DFT-B3LYP Calculation
6%
Molecular Orbital
6%
Solvation
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%