Keyphrases
Dual Descriptor
100%
HyPer
57%
Electron Density
41%
Catalytic Activity
38%
Local Reactivity
37%
Local Reactivity Descriptors
37%
Conceptual Density Functional Theory
37%
Frontier Molecular Orbitals
32%
Conceptual DFT
31%
Global Reactivity
31%
Activity Value
29%
Substituent Effect
28%
Chemical Reactivity
28%
Density Functional
27%
Substituent Group
26%
Ethylene Polymerization
25%
Molecular Electrostatic Potential
23%
Fukui Function
22%
Pyridine Ring
21%
Quantum Theory of Atoms in Molecules (QTAIM)
21%
Electric Charge
21%
Catalytic Site
21%
Operational Equations
18%
Synchronicity
18%
Electrophilic
18%
TiZr
17%
Metallocene Methyl Cations
16%
Reaction Mechanism
16%
Meloxicam
16%
Reaction Force Constant
16%
Myricetin
16%
Nucleophilic
16%
Methyl
15%
Koopman Theory
14%
3D pictures
14%
EDA-NOCV
14%
1,1-Diamino-2,2-dinitroethylene (FOX-7)
14%
Flavonoids
14%
Reaction Force
14%
Crystal Density
14%
Density Prediction
14%
Antioxidant Capacity
14%
Trigger Bond
14%
Oxicams
14%
Topological Data Analysis
14%
Para-position
14%
Molecular Systems
13%
Zirconocene
13%
Closed Shell
13%
Overall Energy
12%
Chemistry
Density Functional Theory
91%
Frontier Orbital
37%
Electrostatic Potential
36%
Cation
36%
Energetics
35%
Chemical Reactivity
34%
Polymerization
31%
Force Constant
29%
Substituent Effect
28%
Electron Density
26%
Ethylene
25%
Metallocene
25%
Pyridine Ring
23%
Meloxicam
18%
Myricetin
17%
Reaction Activation Energy
16%
Transition State
16%
Structure
14%
Diels-Alder Reaction
14%
Quantum Theory
14%
Antioxidant Capacity
14%
Flavonoid
14%
Electric Charge
14%
Zirconocene
13%
Lowest Unoccupied Molecular Orbital
12%
Nitrogen Dioxide
12%
Chemical Potential
11%
Molecular Property
10%
Alkene
10%
Energy Barrier
10%
Organometallic Compound
10%
Dihydrogen
10%
Ethyl
10%
Hydrogen
10%
DFT-B3LYP Calculation
9%
Cyclopentadiene
9%
Zirconium
9%
1,3-cycloaddition
9%
Droxicam
8%
Isoxicam
8%
Quantum Chemical Calculations
8%
Antioxidant Agent
7%
Relaxation
7%
Molecular Size
7%
Electronic Property
7%
Through-Space Interaction
7%
Steric Effect
7%
Polymerization Reaction
7%
Organic Metal
7%
Diiodine
7%