Keyphrases
Density Functional Theory
100%
First-principles Study
58%
Density Functional Calculations
30%
Neutral Hydrolysis
25%
Activation Energy
23%
Quantum Tunneling
22%
Gnetin C
20%
Acetylcholine
19%
Tetrahydrocurcumin
19%
Formaldehyde
19%
Zinc Porphyrin
19%
Adsorption
18%
Wentzel-Kramers-Brillouin Approximation
18%
Water Solvent
17%
Resveratrol
17%
Curcumin
16%
Active Sites
16%
Radical Scavenging
15%
Electronic Structure
15%
Isomerization
14%
Transition State
14%
Frontier Molecular Orbitals
14%
Cobalt
14%
Long-range Correction
14%
Zinc
14%
Bond Dissociation Enthalpy
13%
Reaction Pathway
13%
Solvent Effect
13%
DFT Study
12%
Hydrogen Peroxide
12%
Intensity Ratio
12%
Band Intensity
12%
Ligand Effects
12%
Density Functional Study
12%
Oxygen Reduction Reaction
12%
Fe-N-C Catalysts
12%
Glycerate
12%
Ethyl Acetate
12%
Ni-Co
12%
Antioxidant Activity
12%
C-H Bond
10%
Benzene
10%
Lowest Unoccupied Molecular Orbital
10%
Calculation Results
10%
Adsorption Energy
10%
Hydrogen Atom
9%
Hydroperoxyl Radical
9%
Conformational Effect
9%
Rearrangement Rates
9%
Energy Barrier
9%
Chemistry
Density Functional Theory
57%
First Principle
41%
Enzymatic Hydrolysis
25%
Density Functional Theory Study
25%
Reaction Activation Energy
23%
Lowest Unoccupied Molecular Orbital
22%
Tetrahydrocurcumin
19%
Conformational Isomer
19%
formation
17%
Frontier Orbital
15%
Density Functional Theory
13%
stability
13%
Antioxidant Capacity
13%
Isomerization
12%
Transition State
12%
Hydrogen
12%
Ethyl Acetate
12%
Transition Metal
12%
Resveratrol
12%
DFT-B3LYP Calculation
12%
Zinc Porphyrin
12%
Cobalt
12%
Oxygen Reduction Reaction
12%
Benzene
10%
Electronic State
10%
Hydroperoxyl
10%
Carbon Dioxide
10%
Radical (Chemistry)
10%
Brillouin Zone
10%
Hydrogen Atom
10%
Solvent Effect
9%
Trans-Resveratrol
9%
Energy Barrier
9%
Dissociation Enthalpy
8%
Highest Occupied Molecular Orbital
8%
Imidazole
7%
Permittivity
7%
Dielectric Constant
7%
Hydrogen Bonding
6%
Formate
6%
Molecular Orbital
6%
Boron Atom
6%
Zinc Tetraphenylporphyrin
6%
Propyne
6%
Cyclopropene
6%
Electron Transport
6%
Acetylcholine
6%
Pyrrole
6%
Curcumin
6%
Phenyl Group
6%