Pigment violet 19-a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution

Physique & Astronomie

• pigments 100%
• dyes 78%
• absorption spectra 66%
• functionals 50%
• geometry 50%
• excitation 43%
• scaling 37%
• gradients 35%
• density functional theory 27%
• computer aided manufacturing 26%
• optimization 23%
• oscillator strengths 18%
• harmonics 12%
• approximation 9%
• simulation 6%
• energy 5%

composés chimiques

• Excited State 71%
• Vibrational Frequency 65%
• Absorption Spectrum 65%
• Dye 56%
• Shape 43%
• UV/VIS Spectroscopy 28%
• Density Functional Theory 27%
• Oscillator Strength 27%
• Nonequilibrium 23%
• Electronic Band Structure 22%
• Simulation 14%
• Energy 10%