In this work, to study the optical properties of orthorhombic perovskites of the CsSnBr 3-x I x
system, spin-orbital and spin-polarized quantum chemical calculations were carried out in …

In this study, we considered the structural stability, electronic properties, and phonon
dispersion of the cubic (c-ZrO2), tetragonal (t-ZrO2), and monoclinic (m-ZrO2) phases of …

γ-Al2O3 nanoparticles have been synthesized by electrochemical method using a
rectangular aluminum plate as the anode and aluminum plate as the cathode (counter …

In this work, by means of quantum-chemical calculations within the framework of density
functional theory, the considered several structural and electronic properties of nanocrystals …

The term" photocatalysis" has recently gained high popularity, and various products using
photocatalytic functions have been commercialized. Of all the materials that may be used as …

The geometric structure, electronic and optical properties of N-doped TiO2 (TiO2-xNx) were
studied within the framework of density functional theory. The effective electron-electron …

Molecular modelling and simulation were used to examine the efficacy of iron nanoparticles
(Fe3O4–NPs) in removing amoxicillin (AMX) from aqueous media and determine the optimal …

Molecular modeling shows potential applications for calculating physical as well as
chemical parameters of many molecular systems. Physical parameters such as HOMO …

The work involves first-principles calculations to study the mechanism of adsorption of water
molecules on the surface of ZrO2 and their yttrium-stabilized structures (YSZ). Calculations …

The 3'-azido-3'-deoxythymidine, which is termed AZT, was introduced as anti-human
immunodeficiency virus HIV. AZT is supposed to interact with water molecules forming two …