Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

Physics & Astronomy

• embedding 83%
• electrostatics 62%
• optical properties 53%
• density functional theory 47%
• ground state 40%
• excitation 39%
• crystals 39%
• molecules 32%
• chloroform 25%
• vapor phases 16%
• prototypes 16%
• protons 13%
• shift 12%
• electronics 10%
• gases 10%
• energy 6%

Chemical Compounds

• Molecular Crystal 100%
• Excited State 65%
• Optical Property 59%
• Ground State 48%
• Enol 44%
• Density Functional Theory 38%
• Gas 21%
• Crystal Structure 20%
• Proton Transfer 18%
• Chloroform 16%
• Environment 11%
• Energy 9%