Machine learning prediction of UV–Vis spectra features of organic compounds related to photoreactive potential

Machine learning (ML) algorithms were explored for the classification of the UV–Vis absorption spectrum of organic molecules based on molecular descriptors and fingerprints generated from 2D chemical structures. Training and test data (~ 75 k molecules and associated UV–Vis data) were assembled from a database with lists of experimental absorption maxima. They were labeled with positive class (related to photoreactive potential) if an absorption maximum is reported in the range between 290 and 700 nm (UV/Vis) with molar extinction coefficient (MEC) above 1000 Lmol−1 cm−1, and as negative if no such a peak is in the list. Random forests were selected among several algorithms. The models were validated with two external test sets comprising 998 organic molecules, obtaining a global accuracy up to 0.89, sensitivity of 0.90 and specificity of 0.88. The ML output (UV–Vis spectrum class) was explored as a predictor of the 3T3 NRU phototoxicity in vitro assay for a set of 43 molecules. Comparable results were observed with the classification directly based on experimental UV–Vis data in the same format.

Spectral lineshapes of collision-induced absorption (CIA) using isotropic intermolecular potential for N2-CH4

Quantum mechanical lineshapes of collision-induced absorption (CIA) at different temperatures are computed for gaseous mixtures of molecular nitrogen and methane using theoretical values for the induced dipole moments and intermolecular potential as input. Comparison with theoretical absorption spectra shows satisfactory agreement. An empirical model of the dipole moment which reproduces the experimental spectra and the first three spectral moments more closely than the fundamental theory, is also presented. Good agreement between computed and experimental absorption lineshapes is obtained when a potential model which is constructed from the thermophysical and transport properties is used.

Green synthesis of silver nanoparticles using psychrotolerant strains of Tulasnella albida from South Orkney Islands (Antarctica)

Nanoparticles are widely studied due to their possible uses in biological and technological systems. Four psychrotolerant strains of Tulasnella albida isolated from Antarctica were tested and compared in their ability to synthesize silver nanoparticles. The four strains were capable of synthesizing silver nanoparticles with the addition of AgNO3 (final concentration of 0.5 mM), showing similar results under the same conditions: 28°C, 200 rpm, pH 9. Additionally, we registered the synthesis of nanoparticles at 6°C using biomass generated at the same temperature. For the characterization of synthesized nanoparticles, TEM and SEM microscopy analyses were performed. The images obtained showed the existence of spherically shaped silver nanoparticles with a log-normal size distribution centered at 2 nm diameter for 28°C. The largest ones showed a capping shell around them, appearing associated with the formation of small silver nanoparticles. Theoretical calculations of optical absorption based on core-shell Ag-Ag2O nanoparticles were used to characterize the experimental absorption spectra of silver nanoparticles colloids. This work contributes to expanding the studies and possible technological applications of psychrotolerant organisms in the industry, particularly in the green synthesis of nanoparticles at suboptimal conditions.

Theoretical study of lumichrome, 1-methyl-lumichrome and lumiflavin binding ability with thymine

Gas-phase geometry and electronic structure of lumichrome, 1-methyl-lumichrome and lumiflavin in the electronic ground state and their excited states were investigated using the Density Functional Theory. Their binding ability with thymine was estimated for model van der Waals dimers with two intermolecular hydrogen bonds. The influence of hydrogen bonds on their photophysical properties was analyzed. Obtained theoretical data were compared with available experimental absorption and fluorescence spectra.

Nanoscale confinement of energy deposition in glass by double ultrafast Bessel pulses

Ultrafast laser pulses spatially shaped as Bessel beams in dielectrics create high aspect ratio plasma channels whose relaxation can lead to the formation of nanochannels. We report a strong enhancement of the nanochannel drilling efficiency with illumination by double pulses separated by a delay between 10 and 500 ps. This enables the formation of nanochannels with diameters down to 100 nm. Experimental absorption measurements demonstrate that the increase of drilling efficiency is due to an increase of the confinement of the energy deposition. Nanochannel formation corresponds to a drastic change in absorption of the second pulse, demonstrating the occurrence of a phase change produced by the first pulse. This creates a highly absorbing, long-living state. Our measurements show that it is compatible with the semi-metallization of warm dense glass which takes place within a timescale of <10 ps after the first laser pulse illumination.

Materials for D-D-A ternary organic solar cells: an absorption model study

Heterojunction solar cells based on ternary blends of two donors (absorbers and one acceptor) were investigated using modeling. The Tauc-Lorentz model and experimental absorption spectra of selected compounds were used in the simulations. The optimization process was carried out in this way to maximize the absorption of the system. Poly(3-hexylthiophene-2,5-diyl) (PEHT) was investigated as a first donor, which was mixed respectively with poly(3-octylthiophene-2,5-diyl) (P3OT), coumarin 153, purpurin, fluorescent brightener 184, N-chloroethylene carbazole, and 1,3,6,8 tetrachloro 9n amylocarbazole. Simulations were also performed for the Tauc-Lorentz model.

Theoretical Modeling of Multi-Channel Intracavity Spectroscopy Technology Based on Mode Competition in Er-Doped Fiber Ring Laser Cavity

An analytical model for analyzing multi-channel intracavity spectroscopy technology (ICST) is established based on rate equations of Er-doped fiber laser. With the consideration of the amplified spontaneous emission, how the mode competition influences the iterative process for a stable output is analyzed. From the perspective of iterative times, the sensitivity-enhanced mechanism of the ICST is explained. Moreover, the theoretical modeling is employed to analyze the role that the mode-competition effect plays in switching the sensing channel automatically. It is demonstrated that, owing to the mode-competition effect in the laser cavity, the modulation of the cavity loss can be used to tune the sensing channel automatically. Furthermore, our proposed theoretical modeling is verified using a multi-channel ICST sensing system. It is indicated that the calculated estimates agree well with those data from the experimental absorption spectra. The principle will play a significant role in realizing the multiplexing of ICST.

Permittivity spectra and structure of d-bands of germanium telluride, tin telluride and lead telluride

Based on the experimental absorption spectra, the permittivity spectra of GeTe, SnTe, and PbTe crystals were obtained in the region of electron transitions from core d -bands of cations. Their specific features and general behavior are revealed. The permittivity spectra of each crystal were decomposed into six elementary components and their main parameters were determined by using of combined Argand diagrams method. Based on the theory of interband and exciton transitions, the nature of the formation of these oscillators was proposed.