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