Comparative study of various molecular feature representations for solvation free energy predictions of neutral species.

Predicting molecular properties with the help of Neural Networks is a common way to substitute or enhance comprehensive quantum-chemical calculations. One of the problems facing researchers is the choice of vectorization approach to representing the solvent and the solute for the estimator model. In this work, 10 different approaches have been investigated for both organic solute and solvent including vectorizers that relied on macroscopic parameters, functional groups classification, molecular graphs, or atomic coordinates.

Biodiversity of Phototrophs and Culturable Fungi in Gobustan Caves.

Unique natural objects, such as the caves of the Gobustan National Historical and Artistic Preserve, are also of great cultural and historical value due to rock art and sites of ancient people. A favorable microclimate makes these habitats convenient for colonization by microbiota, including phototrophs. In arid regions with intense seasonal fluctuations of microclimatic parameters, the conditions for survival are the least favorable; therefore, it becomes especially important to determine the composition of communities that are the most adapted to specific conditions.

Simulation of Diffusion-Controlled Growth of Interdependent Nuclei under Potentiostatic Conditions.

The problem of diffusion-controlled growth following an instantaneous nucleation event was studied within the framework of a new numerical model, considering the spatial distribution of hemispherical nuclei on the electrode surface and the mutual influence of growing nuclei via the collision of 3D diffusion fields. The simulation of the diffusion-controlled growth of hexagonal and random ensembles was performed at the overpotential-dependent number density of nuclei. The diffusion flow to each nucleus within a random ensemble was simulated by the finite difference method using the derived analytical expressions for the surface areas and the volumes formed at the intersection of 3D diffusion fields with the side faces of a virtual right prism with a Voronoi polygon base.

Simulation of 3D Electrochemical Phase Formation: Mixed Growth Control.

Processes of nucleation and growth largely determine the structure and properties of thin films obtained by electrodeposition on foreign substrates. Theoretical aspects of the initial stages of electrochemical phase formation under constant and variable overpotentials are considered in this work. Simulation of multiple nucleation with mixed (charge transfer, and diffusion) controlled growth was performed for three cases (cyclic voltammetry, potentiostatic electrodeposition, and galvanostatic electrodeposition).

[Method of endonasal endoscopic dacryocystorhinostomy with plastic stoma formation].

The article presents modern methods of surgical treatment of chronic dacryocystitis, a brief historical review of various options for endonasal endoscopic dacryocystorhinostomy is carried out. The method of plastic seamless formation of dacryocystostomy, which does not require intubation of the lacrimal passages and/or using of silicone stoma dilators, is described. Between 2010 and 2019 at The State Budgetary Healthcare Institution of Moscow Area Moscow regional research clinical institute .