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A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is proposed. The method is applicable to molecules that do not change their dipole moment on excitation. As an example, a presence of charge transfer interactions in higher electronic states of aromatic hydrocarbons (benzene, phenanthrene, and naphthalene) dissolved in water and alcohols was demonstrated.
The electronic and optical properties of polycyclic aromatic hydrocarbons (PAHs) present a strong dependence on their size and geometry. We tackle this issue by analyzing the spectral features of two prototypical classes of PAHs, belonging to D6h and
We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption cross-sections. By virtu
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor molecules,
We present a new method to accurately describe the ionization fraction and the size distribution of polycyclic aromatic hydrocarbons (PAHs) within astrophysical sources. To this purpose, we have computed the mid-infrared emission spectra of 308 PAH m
Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a Coulomb poten