Modelling the absorption properties of polycyclic aromatic hydrocarbons and derivatives over three European cities by TD-DFT calculations

A theoretical perspective on the structure and thermodynamics of secondary organic aerosols from toluene: molecular hierarchical synergistic effects

“…Hydrogen bonds (HBs) and electrostatic interactions between molecules were recognized as the main driving forces for stabilizing nucleation precursors. 27,28 Additionally, Sousa et al 29 employed timedependent DFT to study the "real-world" absorption of thirty polycyclic aromatic hydrocarbons and twenty-five derivatives present in the atmosphere over three Southern European cities. Correspondingly, the most relevant absorption regions of solar radiation were identified and characterized successfully.…”

Revealing the Role of Metals and Anions in Nitrophenol UV–Visible Spectroscopies and Their Atmospheric Implication

“…2 Studies show that BrC can contribute to about 20−40% aerosol light absorption at 350 nm and about 27% at 404 nm. 3 Furthermore, BrC can be absorbed by plants and cause damages to plants, and it also has a genotoxic effect on the human body. 4,5 The optical properties of BrC are affected by their structures and functional groups.…”

“…4,5 The optical properties of BrC are affected by their structures and functional groups. 3,6 On the other hand, studies have reported that the properties of BrC can also be affected by the surrounding environments: aerosol acidity, mixing states, ambient conditions, etc. 3 As a result, the evaluation of the contribution of BrC to light absorption has large uncertainties.…”

“…3,6 On the other hand, studies have reported that the properties of BrC can also be affected by the surrounding environments: aerosol acidity, mixing states, ambient conditions, etc. 3 As a result, the evaluation of the contribution of BrC to light absorption has large uncertainties. However, the chemical composition of BrC is still poorly understood.…”

“…BrC can directly affect the solar radiation and indirectly influence the climate by entering into cloud droplets, which absorb light and promote water evaporation . Studies show that BrC can contribute to about 20–40% aerosol light absorption at 350 nm and about 27% at 404 nm . Furthermore, BrC can be absorbed by plants and cause damages to plants, and it also has a genotoxic effect on the human body. , The optical properties of BrC are affected by their structures and functional groups. , On the other hand, studies have reported that the properties of BrC can also be affected by the surrounding environments: aerosol acidity, mixing states, ambient conditions, etc .…”