Chemistry
Potential Energy Surface
100%
Density Functional Theory
85%
Transition State Theory
77%
Electronic State
70%
Rate Constant
66%
Transition State
46%
Solvation
45%
Free Energy
35%
Hydrogen
33%
Wave Function
33%
Reaction Path
33%
Kinetic Isotope Effect
32%
electronics
30%
Ground State
29%
k·p perturbation theory
27%
Perturbation Theory
27%
Potential Energy
27%
Anharmonicity
23%
Excited State
20%
Chemistry
19%
Electron Scattering
19%
Transition Metal
19%
CCSD
17%
Bond Energy
17%
Ab Initio Calculation
17%
Energetics
17%
Methane
16%
Hydrogen Atom
15%
Transfer Reaction
15%
Hartree-Fock Calculation
14%
Vibrational Excitation
14%
Møller-Plesset Perturbation Theory
14%
Dissociation Energy
14%
Molecular Mechanic
13%
Molecular Dynamics
13%
Quantum Number
13%
Angular Momentum
13%
Elastic Scattering
13%
Electron Correlation Energy
12%
dimer
12%
Dipole Moment
12%
DFT-B3LYP Calculation
11%
Metal Organic Framework
11%
Molecular Orbital
11%
Gaussian Distribution
11%
Photodissociation
11%
Translational Energy
11%
Hydrogen Bonding
11%
Electronic Excitation
11%
Density Functional Theory
11%
Keyphrases
Potential Energy Surface
91%
Quantum Mechanical
62%
Canonical Variational Transition State Theory
61%
Density Functional
52%
Multi-configuration
40%
Transition State
39%
Pair Density Functional Theory
36%
Density Functional Theory
35%
Tunneling
35%
Kinetic Isotope Effect
31%
Reaction Pathway
31%
Semiclassical
29%
Barrier Height
28%
Chemical Reaction
25%
Solvation Free Energy
24%
Gas Phase
24%
Wave Function
23%
Electron Scattering
21%
Multidimensional Tunneling
21%
Reaction Rate
21%
Solvation Model
20%
Variational
20%
Metal-organic Frameworks (MOFs)
19%
Electronic Structure Calculations
18%
Exchange-correlation Functionals
18%
Transmission Coefficient
18%
Transition State Theory
17%
Multi-structural
15%
Bond Energy
15%
Differential Cross Section
15%
Electronic Structure
15%
Conical Intersection
14%
Vibrational Excitation
14%
Quantum Mechanical Calculations
13%
Excited States
13%
Solute
13%
Perturbation Theory
13%
Anharmonicity
13%
Free Energy
13%
CCSD(T)
13%
Partition Function
12%
Charge Model
12%
Bond Dissociation Energy
12%
Elastic Scattering
12%
Dissociation
12%
Generalized Gradient Approximation
12%
Electronic Structure Methods
12%
Molecular Mechanics
12%
State-to-state
11%
Aqueous Solution
11%
