Exploring the effectiveness of flavone derivatives for treating liver diseases: Utilizing DFT, molecular docking, and molecular dynamics techniques.

In exploring nature's potential in addressing liver-related conditions, this study investigates the therapeutic capabilities of flavonoids. Utilizing methodologies, we focus on flavone and its analogs (-) to assess their therapeutic potential in treating liver diseases. Molecular change calculations using density functional theory (DFT) were conducted on these compounds, accompanied by an evaluation of each analog's physiochemical and biochemical properties.

Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study.

Organic solar cells (OSCs) made of electron-acceptor and electron-donor materials have significantly developed in the last decade, demonstrating their enormous potential in cutting-edge optoelectronic applications. Consequently, we designed seven novel non-fused ring electron acceptors (NFREAs) (BTIC-U1 to BTIC-U7) using synthesized electron-deficient diketone units and reported end-capped acceptors, a viable route for augmented optoelectronic properties. The DFT and TDDFT approaches were used to measure the power conversion efficiency (PCE), open circuit voltage (Voc), reorganization energies (λ, λ), fill factor (FF), light harvesting efficiency (LHE) and to evaluate the potential usage of proposed compounds in solar cell applications.

Thermal Degradation and Bimolecular Decomposition of 2-Ethoxyethanol in Binary Ethanol and Isobutanol Solvent Mixtures: A Computational Mechanistic Study.

A thorough computational study of a thermal degradation mechanism of 2-ethoxyethanol (2-EE) in the gas phase has been implemented using G3MP2 and G3B3 methods. The stationary point geometries were optimized at the B3LYP functional utilizing the 6-31G(d) basis set. Intrinsic reaction coordinate analysis was performed to determine the transition states on the potential energy surfaces.

Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study.

Plane-wave density functional theory (PW-DFT) calculations have been used to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction. Adsorption structures, sites, energetics, and proposed reaction pathways relevant to the amination of benzene on the Ni(111) surface were investigated using the spin-polarized slab model with the Perdew-Burke-Ernzerhof functional. The dispersion-corrected DFT-D3 was used to examine the effect of van der Waals interactions on the adsorption energy.