Keyphrases
Electron Localization Function
66%
Spin-polarized Density Functional Theory
37%
Transition State
36%
Density Functional Theory
36%
Ethylene
34%
Chemical Reactivity
29%
Bonding Nature
29%
Topological Data Analysis
28%
Fukui Function
28%
Bonding Evolution Theory
28%
Nucleophilicity
27%
Electrophilicity
25%
Cycloaddition Reaction
22%
Spin Polarization
22%
Conceptual Density Functional Theory
21%
Theory Framework
21%
Gas Phase
19%
Spin-polarized
18%
Nucleophilic
17%
Reaction Mechanism
17%
Pericyclic
17%
Charge Transfer
16%
Number of Electrons
16%
Electron Density
15%
Reaction Pathway
15%
Electrophilicity Index
14%
Reactivity Indices
14%
Catastrophe
14%
Electrophilic
13%
Electron Pairing
13%
Excited States
13%
Structural Properties
12%
Chemical Bonding
12%
1,3-Butadiene
12%
Regioselectivity
12%
Nucleophilicity Index
11%
Structural Stability
11%
Methane
10%
Hydrogen Activation
10%
Local Reactivity
10%
Carbenoids
10%
Aqueous Solution
10%
Ethyl
10%
Ring Closure
10%
Reaction Center
10%
Density Functional Calculations
10%
Catastrophe Theory
10%
Benzene
9%
Molecular Electron Density Theory
9%
Cyclic Transition State
9%
Chemistry
Density Functional Theory
100%
Electron Localization
66%
Transition State
45%
Electrophilicity
35%
Chemical Reactivity
32%
Nucleophilicity
30%
Ethylene
29%
Electron Density
28%
Structure
26%
Spin Polarization
22%
Primary Structure
16%
Hydrogen
16%
Excited State
15%
DFT-B3LYP Calculation
15%
Diels-Alder Reaction
14%
Regioselectivity
13%
Ground State
12%
Reaction Path
11%
Density Functional Theory Study
10%
Conformational Isomer
10%
Alkalinity
10%
Aqueous Solution
10%
Cation
10%
Ionization Potential
10%
Ethyl
10%
Transition State Structure
9%
Butadiene
9%
Møller-Plesset Perturbation Theory
9%
Photochemical Reaction
9%
Dichloromethane
9%
Force Constant
9%
Imine
9%
Chemical Bonding
8%
Reaction Activation Energy
8%
Transfer Process
8%
Chemical Potential
8%
Ring Opening Reaction
7%
Carbene
7%
Methane
7%
Isomerization
7%
Amino Acid
7%
Density of State
7%
Mutagen
7%
Carbon Dioxide
7%
Solid-State Chemistry
7%
Ethyl Ester
7%
NMR Spectroscopy
7%
Electronic State
7%
Double Bond
7%
Single Bond
7%
