We employ a fine-tuned theoretical framework, combining ab initio molecular dynamics (AIMD), density functional theory (DFT), and time-dependent (TD) DFT methods, to investigate the interactions and optical properties of the iodoplumbates within the low coordinative γ-butyrolactone (GBL) solvent environment, widely employed in the perovskite synthesis. We uncover the extent of GBL coordination to PbI 2 investigating its relation to the solvated PbI 2 optical properties. The employed approach has been further validated by comparison with the experimental UV–vis absorption spectrum of PbI 2 in GBL solvent. A comparison with other solvents, commonly employed in the perovskite synthesis, such as N , N -dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) is also reported. The methodology developed in this work can be reasonably extended to the investigation of similar systems.

The outbreak of viral infectious diseases urges airborne droplet and surface disinfection strategies, which may rely on photocatalytic semiconductors. A lipid bilayer membrane generally encloses coronaviruses and promotes the anchoring on the semiconductor surface, where, upon photon absorption, electron−hole pairs are produced, which can react with adsorbed oxygen-containing species and lead to the formation of reactive oxygen species (ROSs). The photogenerated ROSs may support the disruptive oxidation of the lipidic membrane and pathogen death. Density functional theory calculations are employed to investigate adsorption modes, energetics, and electronic structure of a reference phospholipid on anatase TiO 2 nanoparticles. The phospholipid covalently bound on TiO 2 , engaging a stronger adsorption on the (101) than on the (001) surface. The energetically most stable structure involves the formation of four covalent bonds through phosphate and carbonyl oxygen atoms. The adsorbates show a reduction of the band gap compared with standalone TiO 2 , suggesting a significant interfacial coupling.