Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: Solvated clusters and molecular dynamics sampling

Physics & Astronomy

• electronic spectra 79%
• sampling 57%
• absorption spectra 50%
• molecular dynamics 49%
• shift 41%
• solutes 38%
• excitation 33%
• water 24%
• solvation 18%
• methyl alcohol 17%
• liquid phases 14%
• molecules 13%
• pyrimidines 11%
• pyridines 10%
• hydrogen 10%
• acetone 9%
• oscillator strengths 8%
• dipole moments 7%
• trajectories 6%
• inclusions 6%
• density functional theory 6%
• continuums 6%
• ground state 5%
• geometry 4%
• electronics 4%
• interactions 3%
• energy 2%

Chemical Compounds

• Sampling 56%
• Molecular Dynamics 50%
• Absorption Spectrum 49%
• Molecular Cluster 44%
• Ground State Dipole Moment 26%
• Excited State Dipole Moment 25%
• Solvent 24%
• Oscillator Strength 21%
• Methanol 20%
• Electronic Excitation 20%
• Nonequilibrium 18%
• Molecule 17%
• Polarizability 17%
• Hydrogen 17%
• Pyrimidine 15%
• Solvation 14%
• Acetone 13%
• Complexation 13%
• Pyridine 12%
• UV/VIS Spectroscopy 10%
• Density Functional Theory 10%
• Energy 8%

Engineering & Materials Science

• Absorption spectra 100%
• Molecular dynamics 76%
• Sampling 48%
• Solvation 27%
• Molecules 25%
• Hydrogen bonds 23%
• Water 23%
• Methanol 17%
• Excitation energy 14%
• Excited states 14%
• Complexation 14%
• Pyridine 14%
• Dipole moment 13%
• Ground state 12%
• Density functional theory 12%
• Liquids 11%
• Acetone 10%
• Trajectories 5%
• Geometry 5%
• Experiments 3%