INIS
nonlinear problems
100%
investigations
67%
density functional method
61%
optical properties
54%
switches
44%
layers
43%
molecules
42%
simulation
41%
interactions
40%
solutions
37%
molecular dynamics method
37%
units
35%
atoms
34%
fluorescence
34%
second-harmonic generation
33%
comparative evaluations
33%
levels
29%
optimization
29%
applications
29%
genetic algorithms
27%
chemistry
27%
energy
27%
proteins
26%
crystals
25%
rings
24%
values
23%
absorption
23%
dynamics
21%
performance
21%
variations
20%
approximations
20%
data
20%
lipids
19%
correlations
19%
electrons
19%
rayleigh scattering
19%
stability
18%
harmonics
18%
range
17%
enols
17%
design
17%
charges
17%
algorithms
16%
water
15%
geometry
15%
excited states
15%
evaluation
15%
dyes
14%
solids
14%
solvents
14%
adducts
14%
boron
14%
periodicity
14%
nanostructures
13%
topology
13%
scattering
13%
acidity
13%
graphene
13%
synthesis
13%
solar cells
13%
depolarization
12%
time dependence
12%
metals
12%
lewis bases
12%
humans
12%
amplitudes
12%
ligands
11%
spectroscopy
11%
cooperatives
11%
symmetry
11%
hybrids
11%
polarizability
11%
ion pairs
10%
experimental data
10%
devices
10%
oxygen
10%
size
10%
decomposition
10%
dispersions
10%
temperature range 0273-0400 k
10%
perovskite
10%
phosphorescence
10%
bridges
10%
absorption spectra
10%
accuracy
9%
reduction
9%
electron density
9%
excitation
9%
lewis acids
9%
emission
9%
interfaces
9%
one-dimensional calculations
9%
defects
9%
tools
9%
modeling
9%
polymers
9%
crystal structure
9%
reaction mechanisms
9%
surfaces
9%
thermodynamics
9%
prediction
9%
equilibrium
9%
probes
9%
functionals
9%
kinetics
8%
particles
8%
orientation
8%
chloroform
8%
reactivity
8%
peptides
8%
amides
8%
dipole moments
8%
coordinates
8%
efficiency
8%
control
8%
solvation
8%
aromatics
8%
substrates
8%
anisotropy
7%
quantum mechanics
7%
nitrogen
7%
belgium
7%
shells
7%
calculation methods
7%
aggregation
7%
membranes
7%
spectra
7%
protons
7%
populations
7%
increasing
7%
host
7%
two-dimensional systems
7%
dissociation
7%
detection
7%
benzene
7%
cations
7%
spin
7%
electrochemistry
6%
hydrogen
6%
crystallization
6%
opals
6%
perylene
6%
cholesterol
6%
engineering
6%
hydrogen 1
6%
covid-19
6%
methyl methacrylate
6%
optical activity
6%
stochastic processes
6%
electronic structure
6%
concentration
6%
cost
6%
tensors
6%
halogens
6%
dimers
6%
density
6%
anions
6%
distribution
6%
configuration
6%
flexibility
6%
receptors
6%
yields
5%
chains
5%
resonance
5%
doped materials
5%
isomers
5%
thin films
5%
polarization
5%
resolution
5%
matrices
5%
molecular structure
5%
color
5%
photons
5%
wavelengths
5%
light emitting diodes
5%
enzymes
5%
transformations
5%
space
5%
hubbard model
5%
reviews
5%
electric fields
5%
Chemistry
Density Functional Theory
61%
Hyperpolarizability
44%
Donor
31%
Second-Harmonic Generation
21%
Second-Order Nonlinear Optical Property
19%
Oxazolidine
18%
Excited State
17%
Molecular Dynamics
17%
Structure
17%
Delayed Fluorescence
17%
Enol
16%
Chromophore
16%
Nonlinear Optical Property
15%
Hyper Rayleigh Scattering
14%
Quantum Chemistry
14%
Polyoxometalate
13%
Lewis Base
13%
Time-Dependent Density Functional Theory
12%
Coupled Cluster
11%
Quantum Chemical Calculations
11%
Lewis Adduct
11%
Optical Property
11%
Absorption Spectrum
10%
Ambient Reaction Temperature
10%
First Principle
10%
Polarizability
10%
Electron Density
9%
Ultraviolet Spectrum
9%
Co Crystallization
8%
Non-Covalent Interactions
8%
Methane
8%
UV/VIS Spectroscopy
8%
Chloroform
8%
Photochromism
8%
Lewis Acid
7%
Dipole Moment
7%
Ion Pair
7%
Perylene
6%
Electronic Property
6%
Sum-Frequency Generation
6%
Polymer Solar Cell
6%
Distribution Function
6%
Excited Electronic State
6%
Ring Opening Reaction
6%
Isomerization
6%
Carboxamide
6%
Raman Optical Activity
6%
Density Functional Theory Study
6%
Solvent Effect
6%
Gibbs Free Energy
6%
Optoelectronics
5%
Thiophene
5%
Møller-Plesset Perturbation Theory
5%
Cation
5%
Periodic Boundary Condition
5%
DFT-B3LYP Calculation
5%
Organic Molecule
5%
Tris
5%
Hydrogen Bonding
5%
Intersystem Crossing [Singlet->triplet]
5%
Scattering Spectroscopy
5%
Chemical Shift
5%
Keyphrases
Quantum Chemistry
10%
Molecular Switches
8%
Room-temperature Phosphorescence
6%
Controlled Generation
6%
High Performance Computing
6%
High Performance
6%
Computer Centres
6%
Inter-university
6%
Photoswitches
6%
Polyoxometalates
6%
First Hyperpolarizability
5%
Triptycene
5%
Time-dependent Density Functional Theory
5%
Chromophore
5%