Chemistry
Molecular Orbital
100%
Atomic Orbital
57%
Electronic State
42%
Organic Molecule
42%
Dipole Moment
42%
Solvation
28%
Density Functional Theory
28%
Condensed Phase
28%
Excited State
28%
Electronic Excitation
28%
Enthalpy of Atomization
28%
Phase Composition
28%
Hydrogen
28%
Molecular Beam Epitaxy
28%
Configuration Interaction Methods
28%
Configuration Interaction
28%
Point Group
17%
Electronic Transition
14%
Liquid Mixture
14%
Ground State
14%
Nucleophilic Substitution
14%
Chemistry
14%
Molecular Property
14%
Electron Correlation Energy
14%
Nuclear Energy
14%
Point Group D6h
7%
Point Group Ih
5%
Buckminsterfullerene
5%
Compressibility
5%
Keyphrases
Molecular Orbital
35%
Localized Molecular Orbitals
28%
Symmetrization
28%
Field Decomposition
28%
Field Approach
28%
Accurate Treatment
28%
Active Space
28%
Complete Active Space Self-consistent Field (CASSCF)
28%
Point Group Symmetry
19%
Local Correlation Methods
19%
Intrinsic Contribution
14%
Chemical Compound Space
14%
Intrinsic Energy
14%
Composition Factors
14%
Principal Decomposition
14%
Solvent-induced
14%
Self-consistent Field Methods
14%
Exact Symmetry
14%
Augmented Data
14%
Adversarial Validation
14%
AI Inference
14%
Result Comparison
9%
Point Group
9%
Compressibility
9%
Highly Symmetric
9%
Compress
9%
Buckminsterfullerene
9%
Approximate Symmetry
9%
Double Base
9%
Localization Technique
9%
Result-oriented
9%
Optimization Techniques
9%
Novel Algorithm
9%
Active-space Methods
9%
Iron Porphyrin
7%
First-order Algorithm
7%
Configuration Interaction Method
7%
Electronic Structure
7%
Many-body
7%
Numerical Test
7%
Spin Gap
7%
Quintet
7%
Triplet
7%
Quasi-Newton
7%
Full Configuration Interaction
7%