Engineering
Organic Electronic Material
100%
Excited State
100%
Ground State
100%
Functionals
100%
Dft
100%
Energy Gap
33%
Couplings
33%
Powerful Tool
16%
Highest Occupied Molecular Orbital
16%
Geometry Optimization
16%
Computational Cost
16%
Structural Property
16%
Chemistry
Ground State
100%
Excited State
100%
Density Functional Theory
80%
Band Gap
40%
Bond Length
40%
Torsional Barrier
40%
Absorption Spectrum
20%
Highest Occupied Molecular Orbital
20%
Polyacetylene Polymer
20%
Mixed Valence
20%
Vibrational Spectrum
20%
Theoretical Organic Chemistry
20%
DFT-B3LYP Calculation
20%
Absorptivity
20%
Electron Density
20%
Keyphrases
Bond Length Alternation
50%
Torsional Barrier
50%
Global Hybrid
50%
Excited State Energy
25%
Polyacetylene
25%
Mixed-valence System
25%
Challenges for the Future
25%
Fractional Occupation
25%
Tuning Procedure
25%
Conjugated System
25%
Excited-state Properties
25%
Cost Ratio
25%
π-conjugated Systems
25%
Material Science
Organic Electronic Material
100%
Density
100%
Carrier Concentration
25%
Structural Property
25%
Polyacetylene
25%
Absorption Spectrum
25%