Can Semilocal Approximations to the Embedding Potential Tackle Charge-Transfer-to-Solvent Excitations? An Aqueous Thiocyanate Example
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c00991
Abstract: Frozen-density embedding theory (FDET) provides a formal basis for methods employing density-dependent embedding potentials. FDET-based methods involve approximations concerning: (i) the choice of the approximant for the bifunctional v xct nad[ρA,ρB], (ii) the localization of… read more here.
Keywords: charge transfer; solvent excitations; transfer solvent; semilocal approximations ... See more keywords
Additive-Triggered Chain Transfer to a Solvent in Coordination Polymerization
Sign Up to like & getrecommendations! Published in 2020 at "Macromolecules"
DOI: 10.1021/acs.macromol.9b02495
Abstract: Low-molecular-weight polystyrene (LMPS) is the precursor of a brominated styrene oligomer that is used for small, precise, thin electrical components and an environmentally benign flame-retardant m... read more here.
Keywords: triggered chain; solvent coordination; coordination polymerization; transfer solvent ... See more keywords
Dynamics of the charge transfer to solvent process in aqueous iodide
Sign Up to like & getrecommendations! Published in 2024 at "Nature Communications"
DOI: 10.1038/s41467-024-46772-0
Abstract: Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between electronic excitation and solvent polarization. Despite extensive experimental investigations, a full picture of the… read more here.
Keywords: charge transfer; solvent process; transfer solvent;