DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers.

In this work, we use a combination of dispersion-corrected density functional theory (DFT-D3) and the TiberCAD framework for the first time to investigate a newly designed and synthesized class of (CHN)[CuCl] 2D-type perovskite. The inter- and intra-atomic reorganization in the crystal packing and the type of interaction forming in the active area have been discussed via Hirshfeld surface (HS) analyses. A distinct charge transfer from CuCl to [CHN] is identified by frontier molecular orbitals (FMOs) and density of states (DOS).

Design of a new palladium(ii) halide complex as a bio-active material: synthesis, physico-chemical studies, DFT-computations and evaluation of anti-inflammatory, antioxidant and anti-gastric damage activities.

Colorless single crystals of the zero-dimensional hybrid compound, (CHN)[PdCl]·2HO were acquired through the slow evaporation technique. The crystal structure was explored using SC-XRD, which demonstrates that the material crystallizes in the centrosymmetric space group 1̄ of the triclinic system. The density functional theory method at the B3LYP/Lan2mb basis set level was employed to establish the optimized geometry and vibrational frequencies of the title compound.

Exact solutions for nonlinear partial differential equations via a fusion of classical methods and innovative approaches.

This paper presents a new approach for finding exact solutions to certain classes of nonlinear partial differential equations (NLPDEs) by combining the variation of parameters method with classical techniques such as the method of characteristics. Our primary focus is on NLPDEs of the form and We provide numerical validation through several examples to ensure accuracy and reliability. Our approach enhances the applicability of analytical solution methods for a broader range of NLPDEs.

Antiplatelet activity and toxicity profile of novel phosphonium salts derived from Michael reaction.

In this work, five novel phosphonium salts derived from the Michael reaction were screened for their antiplatelet activity. Our findings revealed that compounds 2a, 2b, 2c, and 2d significantly inhibit platelet aggregation triggered by ADP or collagen (P < 0.001).

Phosphorus-substitution effect on the phase stabilization, electrical and spectroscopic properties of LAMOX-based electrolyte for solid oxide fuel cells.

A series of P - doped LaMoO phases with different concentrations of P were prepared using conventional solid-state reactions. The formation of phase-pure P-doped LaMoO has been monitored by powder X-ray diffraction, thermal analysis, conductivity measurements, Raman, and FT-IR absorption techniques. The structure and lattice parameters of LaMoPO are obtained from Rietveld refinement.

1,4,8,11-Tetra-azonia-cyclo-tetra-decane tetra-kis-(hydrogensulfate).

In the title salt, C10H28N4 (4+)·4HSO4 (-), the cation lies about an inversion center. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds connect the anions and cations, forming a three-dimensional network.

Analysis of the local structure of phosphorus-substituted LAMOX oxide ion conductors.

The effect of partial substitution of molybdenum by phosphorus on the global and local structural arrangement of the fast oxide-ion conductor La(2)Mo(2)O(9) (LAMOX) has been studied by X-ray powder diffraction as well as (139)La and (31)P solid state NMR. The diffraction patterns show that La(2)Mo(2-y)P(y)O(9-y/2) forms a solid solution at low phosphorus concentrations, and that there is a structural phase transition upon increasing phosphorus concentration. This phase transition is also reflected in (139)La and (31)P NMR spectra.