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The effect of fluorination of boron nitride fullerene B12N12 on its activity towards the favipiravir molecule (a drug against the COVID-19 virus) is studied by the density functional theory. Two types of fullerene fluorination are considered: external doping with the formation of the B12N12F2 structure and endohedral doping with the formation of the F–@B12N12 complex. It is shown that fluorinated clusters can attach favipiravir by the same mechanism as initial fullerene. It is found that the interaction between the drug and the endohedral complex is too weak, while external doping by fluorine increases the binding energy between the cluster and the drug. [ABSTRACT FROM AUTHOR]

Monte Carlo (MC) numerical simulation is carried out for the intensity of multiply backscattered radiation as a function of the source–receiver distance for the Henyey–Greenstein (HG) and Rayleigh–Gans (RG) anisotropic scattering models. It is found that, in spite of the standard diffusive regime assumption on the universality of the description of scattering in terms of the extinction coefficient and the transport length, the multiple scattering intensity depends on the form of the phase function and on the degree of anisotropy even for systems with identical extinction coefficients and transport lengths. In this case, the results obtained by the RG phase function are more sensitive to the scattering ansisotropy than those obtained by the HG function. [ABSTRACT FROM AUTHOR]

We have described the transfer of modulated radiation in a random medium in terms of the Bethe-Salpeter equation. Based on the obtained expression for the scattering intensity, we have developed an original technique of modeling the photon density waves in terms of the Monte Carlo method. Expressions for measurable parameters in the frequency domain have been derived, and, based on them, the amplitude and phase of the photon density waves have been calculated. We have studied how the parameters of the photon density waves depend on the scattering anisotropy for model states with the Henyey-Greenstein phase function. The range of applicability of the diffusion approximation for the interpretation of signals of photon density waves has been investigated. [ABSTRACT FROM AUTHOR]