Benchmarking Density Functional Theory Approaches for the Description of Symmetry-Breaking in Long Polymethine Dyes

Chemistry

• Density Functional Theory Approaches 100%
• Bond Length 100%
• CCSD 100%
• Nonlinear Optical Property 50%
• Dielectric Material 50%
• Density Functional Theory 50%
• Dielectric Constant 50%
• IR Spectrum 50%
• Polar Solvent 50%
• Structure 50%
• Computer Simulation 50%

Material Science

• Dielectric Material 100%
• Permittivity 100%
• Density 100%

Keyphrases

• Crossover Point 80%
• Excess Charge 20%
• Exchange Term 20%
• Geometric Evolution 20%
• Phase Crossover 20%
• Medium Dielectric Constant 20%
• Imaginary Frequency 20%
• DFT Approach 20%
• Breaking Process 20%