Keyphrases
DFT Study
55%
DFT Calculations
54%
Computational Study
45%
Radical Polymerization
43%
Cyclopolymerization
43%
Cyclization
43%
Regioselectivity
42%
Reaction Mechanism
36%
Diallylamine
34%
Electronic Effect
33%
Steric Effect
33%
Highly Selective
33%
Anion Recognition
32%
Be2+
32%
Kynurenine 3-monooxygenase
32%
Azide-alkyne Cycloaddition
32%
Cycloaddition
31%
Density Functional Theory
31%
Methyl
31%
Activation Barrier
28%
Density Functional Calculations
28%
Hg2+
26%
Trace Amount
26%
Substituted Phenyl
25%
Quantum Mechanical Calculations
25%
CuAAC Reaction
24%
Dimethyl
23%
Probe-based
23%
B3LYP/6-31G
23%
Living Cells
23%
UV-VIS Spectroscopy
22%
B3LYP
22%
Anomeric Effect
21%
1,3-dithiane
21%
HOMO-LUMO Gap
21%
Quantum Mechanical Study
21%
Binuclear
21%
Hydroxylation
21%
N-methylation
21%
Rhodamine B (Rh B)
21%
Mechanistic Studies
20%
Alkynes
20%
Activation Energy
19%
Methyl Acrylate
19%
HERG1
19%
Copper-catalyzed Azide-alkyne Cycloaddition (CuAAC)
18%
Protonation
18%
Tropolone
18%
Transition State
17%
Conformational Equilibrium
16%
Chemistry
Density Functional Theory
100%
Monomer
93%
Cycloaddition
65%
DFT-B3LYP Calculation
52%
electronics
46%
Alkyne
45%
Radical Polimerization
43%
Steric Effect
36%
Azide
36%
Phthalocyanine
36%
Regioselectivity
34%
formation
34%
Reaction Activation Energy
32%
Metal Ion
23%
Density Functional Theory Study
21%
Anomeric Effect
21%
Synthesis Reaction
21%
1,3-dithiane
21%
Alkene
21%
cyclopropanation
21%
Cyclization Reaction
21%
Mechanistic Study
20%
Potassium Ion
19%
Transition State
18%
Tropolone
18%
protonation
18%
stability
18%
Hydrogen
18%
Energetics
17%
Lowest Unoccupied Molecular Orbital
16%
Conformational Isomer
16%
Radical Cyclization
16%
Acetylide
16%
Double Bond
14%
Molecular Orbital
14%
Addition Reaction
14%
Thiophene
14%
1H NMR Spectroscopy
14%
Diol
13%
Crystal Structure
13%
Band Gap
12%
Electronic Property
12%
Polymerization
12%
Metallophthalocyanine
10%
1H NMR Spectrum
10%
Coordination Polymer
10%
Cyclohexanone
10%
Octahedral Crystal
10%
Chromenylium
10%
Electrophilic Addition
10%
