Quantum mechanical/molecular mechanical approach for the simulation of UV–Vis absorption spectra of π-conjugated oligomers

Engineering & Materials Science

• Electronic structure 100%
• Absorption spectra 98%
• Oligomers 97%
• Excited states 56%
• Excitation energy 28%
• Light absorption 25%
• Density functional theory 25%
• Isomers 25%
• Photovoltaic cells 20%
• Optoelectronic devices 19%
• Molecular dynamics 18%
• Computational methods 17%
• Molecules 16%
• Temperature 13%
• Computer simulation 9%

Physics & Astronomy

• oligomers 78%
• organic materials 76%
• electronic structure 50%
• absorption spectra 49%
• Dione 25%
• simulation 25%
• excitation 24%
• pyrroles 23%
• photovoltaic cells 19%
• electromagnetic absorption 17%
• configuration interaction 17%
• isomers 16%
• density functional theory 12%
• molecular dynamics 12%
• temperature 9%
• predictions 9%
• molecules 8%
• energy 4%

Chemical Compounds

• Oligomer 53%
• Electronic State 49%
• Absorption Spectrum 48%
• Conformational Isomer 44%
• Simulation 42%
• Calculation Method 18%
• Organic Molecule 15%
• Optoelectronics 15%
• Excited State 13%
• Molecular Dynamics 12%
• Density Functional Theory 10%
• Environment 9%
• Energy 7%
• Application 5%