First-principles investigation of the double ESIPT process in a thiophene-based dye

Keyphrases

• Thiophene 100%
• First-principles Investigation 100%
• Excited State Intramolecular Proton Transfer (ESIPT) 100%
• Proton Transfer Mechanism 100%
• Emission Spectrum 50%
• Tautomers 50%
• Dielectric Model 25%
• Linear Response 25%
• Model Validation 25%
• Inconsistency 25%
• Keto 25%
• Donor Groups 25%
• Simulation-based 25%
• Acceptor Group 25%
• Post-Hartree-Fock Methods 25%
• Time-dependent Density Functional Theory 25%
• State-specific 25%
• 4-diol 25%
• Enol Form 25%
• Enols 25%
• Solvent Polarization 25%
• Specific Solvation 25%
• Transfer Structure 25%
• ADC(2) 25%
• Polarization Response 25%

Chemistry

• Proton Transfer 100%
• Excited State 100%
• First Principle 100%
• Transfer Process 100%
• Thiophene 100%
• Tautomer 50%
• Emission Spectra 50%
• Enol 50%
• Solvation 25%
• Donor 25%
• Post Hartree-Fock Methods 25%
• Time-Dependent Density Functional Theory 25%
• Dielectric Material 25%
• Diol 25%

Material Science

• Density 100%
• Transfer Process 100%
• Solvation 100%
• Dielectric Material 100%