Chemistry
Density Functional Theory
100%
Electronic State
51%
Metal Organic Framework
47%
k·p perturbation theory
42%
Perturbation Theory
42%
Ground State
39%
Wave Function
33%
CASSCF Calculation
30%
Uranium
25%
electronics
25%
Transition Metal
24%
Quantum Chemical Calculations
22%
Excited State
19%
Density Functional Theory
18%
formation
18%
Chemical Method
18%
Actinoid Atom
17%
Chemistry
16%
dimer
16%
Cobalt
14%
Bond Order
13%
Dissociation Energy
13%
Ethylene
12%
Metal-Organic Framework
12%
Spin State
12%
Carbon Dioxide
11%
Lanthanoid Atom
11%
Uranium Dioxide
11%
Configuration Interaction
10%
Hartree-Fock Calculation
10%
Quantum Chemistry
10%
Spectroscopy
9%
Bond Length
9%
Infrared Radiation
9%
Energetics
9%
Molecular Dynamics
9%
Dimerization
9%
Potential Energy
8%
Multireference Method
8%
Density Matrix
7%
Potential Energy Surface
7%
stability
7%
Isomerization
7%
Spin-Orbit Coupling
7%
Argon
7%
actinides
7%
Hydrogenation
7%
EPR Spectroscopy
6%
Cyclic Voltammetry
6%
Methane
6%
Keyphrases
Metal-organic Frameworks (MOFs)
82%
Pair Density Functional Theory
62%
Multi-configuration
52%
Multiconfigurational
36%
CASPT2
35%
Density Functional Theory
33%
Active Space
31%
Complete Active Space Self-consistent Field (CASSCF)
31%
Second-order Perturbation Theory
30%
Electronic Structure
28%
Quantum Chemistry
26%
NU-1000
22%
Complete Active Space
22%
Quantum Chemical Calculations
22%
Wave Function
21%
Density Functional
20%
Uranium
19%
Actinides
15%
Quantum Chemical Methods
13%
Density Functional Calculations
13%
Multireference
13%
Multiconfigurational Wavefunction
11%
Excited States
11%
Gas Phase
11%
Computational Study
11%
Bond Dissociation Energy
10%
Metal-metal Bond
10%
Spin-orbit Coupling
10%
Self-consistent Field
9%
Cobalt
9%
UiO-66
9%
Uranyl
9%
Self-consistent Field Methods
9%
Multiple Bonds
9%
Electronic Structure Calculations
9%
Infrared Spectra
9%
Kohn-Sham Density Functional Theory
8%
Bond Distance
8%
Bond Length
8%
Quantum Mechanical
8%
Catalytic Activity
8%
Linker
8%
Multireference Methods
8%
Bond Order
8%
Pair Density
7%
Atomic Layer Deposition
7%
Electronic Properties
7%
Potential Energy Surface
7%
Bimetallic
7%
Quintuple Bond
7%
