Rational design of near-infrared absorbing organic dyes: Controlling the HOMO–LUMO gap using quantitative molecular orbital theory

Mathematics

• Dyes 80%
• Infrared 78%
• Absorbing 65%
• Time-dependent Density Functional Theory 51%
• Electronic Properties 49%
• Charge Transfer 48%
• Excited States 42%
• Design 36%
• Tuning 34%
• Building Blocks 33%
• Absorption 31%
• Excitation 29%
• Trends 29%
• Molecules 28%
• Angle 24%
• Energy 19%
• Concepts 15%
• Model 9%

Engineering & Materials Science

• Molecular orbitals 100%
• Dyes 66%
• Infrared radiation 50%
• Excitation energy 49%
• Excited states 48%
• Infrared absorption 46%
• Electronic properties 45%
• Density functional theory 44%
• Charge transfer 37%
• Molecules 28%
• Tuning 22%

Chemical Compounds

• Molecular orbitals 100%
• Infrared radiation 50%
• Excitation energy 49%
• Excited states 48%
• Coloring Agents 48%
• Infrared absorption 46%
• Electronic properties 45%
• Density functional theory 44%
• Charge transfer 37%
• Molecules 28%
• Tuning 22%