Keyphrases
Electronic Structure
100%
Hydrogen Abstraction
100%
Gasoline
100%
Alcohol Combustion
100%
CH3 Radical
100%
Thermodynamic Properties
66%
Methoxy Radical
66%
Alcohol
33%
Rate Property
33%
Perturbation Theory
33%
Atomization
33%
Reaction Kinetics
33%
Heptane
33%
Reaction Rate
33%
Gasoline Fuel
33%
Iso-octane
33%
Toluene
33%
Unsymmetrical
33%
Electronic Structure Calculations
33%
Single Point Energy
33%
Stationary Point
33%
1-hexene
33%
Cyclopentane
33%
Reaction Thermodynamics
33%
Closed Shell
33%
M06-2X
33%
Radical Species
33%
Negative Temperature Coefficient Behavior
33%
Conventional Transition State Theory
33%
Systematic Comparison
33%
Fuel Components
33%
Thermodynamic Data
33%
Coupled Cluster Theory
33%
Composite Methods
33%
Radical Reactions
33%
QCISD
33%
Tunneling Correction
33%
Gasoline Components
33%
Chemistry
Electronic State
100%
Rate Constant
100%
Hydrogen Atom
100%
k·p perturbation theory
50%
Isooctane
50%
Transition State Theory
50%
1-Hexene
50%
Cyclopentane
50%
Coupled Cluster Theory
50%
Reaction Class
50%
Radical Reaction
50%
QCISD(T)
50%
Atomizer Nozzle
50%
Møller-Plesset Perturbation Theory
50%