Chemistry
Ab Initio Calculation
17%
Angular Momentum
13%
Anharmonicity
23%
Bond Energy
17%
CCSD
17%
Chemistry
19%
Density Functional Theory
85%
Density Functional Theory
10%
DFT-B3LYP Calculation
11%
dimer
12%
Dipole Moment
12%
Dissociation Energy
14%
Elastic Scattering
13%
Electron Correlation Energy
12%
Electron Scattering
19%
Electronic Excitation
10%
Electronic State
71%
electronics
31%
Energetics
17%
Excited State
21%
Free Energy
35%
Gaussian Distribution
11%
Ground State
28%
Hartree-Fock Calculation
14%
Hydrogen
33%
Hydrogen Atom
15%
Hydrogen Bonding
11%
Kinetic Isotope Effect
32%
k·p perturbation theory
27%
Metal Organic Framework
11%
Methane
16%
Molecular Dynamics
13%
Molecular Mechanic
13%
Molecular Orbital
11%
Møller-Plesset Perturbation Theory
14%
Perturbation Theory
27%
Photodissociation
11%
Potential Energy
27%
Potential Energy Surface
100%
Quantum Number
13%
Rate Constant
66%
Reaction Path
32%
Solvation
44%
Transfer Reaction
15%
Transition Metal
19%
Transition State
46%
Transition State Theory
77%
Translational Energy
11%
Vibrational Excitation
14%
Wave Function
33%
Keyphrases
Anharmonicity
13%
Aqueous Solution
11%
Barrier Height
28%
Bond Dissociation Energy
12%
Bond Energy
15%
Canonical Variational Transition State Theory
60%
CCSD(T)
13%
Charge Model
12%
Chemical Reaction
25%
Conical Intersection
14%
Density Functional
52%
Density Functional Theory
35%
Differential Cross Section
15%
Dissociation
12%
Elastic Scattering
12%
Electron Scattering
21%
Electronic Structure
15%
Electronic Structure Calculations
19%
Electronic Structure Methods
12%
Exchange-correlation Functionals
18%
Excited States
13%
Free Energy
13%
Gas Phase
24%
Generalized Gradient Approximation
12%
Kinetic Isotope Effect
31%
Metal-organic Frameworks (MOFs)
19%
Molecular Mechanics
12%
Multi-configuration
39%
Multi-structural
15%
Multidimensional Tunneling
21%
Pair Density Functional Theory
36%
Partition Function
12%
Perturbation Theory
13%
Potential Energy Surface
91%
Quantum Mechanical
61%
Quantum Mechanical Calculations
13%
Reaction Pathway
31%
Reaction Rate
20%
Semiclassical
29%
Solute
13%
Solvation Free Energy
24%
Solvation Model
20%
State-to-state
11%
Transition State
39%
Transition State Theory
17%
Transmission Coefficient
18%
Tunneling
35%
Variational
20%
Vibrational Excitation
14%
Wave Function
23%
