In this paper, quantum computational chemistry methods were employed to calculate the molecular properties of acyrilic acid. The molecule was optimized at STO-3G basis set using Density Functional Theory (DFT/B3LYP). The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals were obtained using DFT. The energy gap of HOMO–LUMO orbitals has been found to be 5.545 eV. Molecular Electrostatic Potential (MEP) surface analyses were also investigated. In addition, the basic crystal structure properties of acrylic acid were shown via the Crystallographic Information File (CIF). A discussion of the fundamental theory was reported behind the characterization methods.

In this paper, quantum computational chemistry methods were employed to calculate the molecular characteristics of acrylic acid. Density Functional Theory (DFT) was used to optimize the molecule at the STO-3G basis set to calculate the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals of acrylic acid. The energy gap between HOMO-LUMO orbitals was calculated to be 5.545 eV. This demonstrated that the energy gap reflects the chemical activity of the molecule. The compound was characterized by UV-Visible, Nuclear Magnetic Resonance (NMR), and Fourier Transform Infrared (FT-IR) spectroscopy methods.

Olanzapine (OZ) was investigated quantum chemically using the Density Functional Theory (DFT) approach, and its surface was analyzed spectrochemically. To obtain the optimized structure, which serves as the basis for all other calculations, the LanL2DZ basis set was used. The DFT method has been employed to investigate the analysis of the title compound, specifically focusing on its ground state, which corresponds to the minimum energy state. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals were obtained. The energy gap between HOMO and LUMO orbitals was determined to be 3.937 eV. HOMO-LUMO band gap (BG) emphasizes that adequate charge transfer has occurred within the molecule. In this context, Molecular Electrostatic Potential (MEP) surface analysis was investigated, and thermochemical properties of OZ (C17H20N4S-molecular formula) were obtained and reported. The Hirshfeld surfaces including di, de, dnorm, shape index, curvedness, and fragment patch of C17H20N4S were pictured and discussed.

In this study, Ni_2-xCo_xMnSb full-Heusler alloys (1.00 ≤ x ≤ 1.75) were prepared by arc melting process, and examined by X-ray diffraction (XRD), scanning electron microscopy (SEM), and SQUID. The L2₁ crystal structure of the synthesised Heusler alloy was confirmed by XRD patterns, and it was observed that the use of Co instead of Ni caused a decrease in the interatomic distance. The magnetisation results revealed that all samples show ferromagnetic (FM) behaviour, and substitution Co for Ni leads to increasing FM interactions in the samples. The calculated magnetic moment per formula unit increase from 4.38 µB(x = 1) to 5.17 µB (x = 1.75). On the other hand, the increase in FM interaction caused an increase in ferromagnetic-paramagnetic (PM) phase transition (T_C) temperatures from 513 (x = 1) to 568 K (x = 1.75). The ability to control the Curie temperature with Co substitution makes these alloys suitable candidates for future spintronics and magnetoelectronic applications.

In this study, a comprehensive analysis was conducted on RU-486 (Mifepristone) and its derivatives (Ph, KOH, NO₂, OH), focusing on their potential effectiveness against breast cancer. The analysis included Density of States (DOS) optimization, UV-Visible spectroscopy, Nuclear Magnetic Resonance (NMR) spectroscopy, and Molecular Electrostatic Potential (MEP) mapping. The electronic structures and stabilities of these molecules were examined through DOS, revealing how different functional groups influence their electronic properties. UV-Visible spectroscopy identified shifts in absorption maxima, which correspond to changes in electronic transitions due to functionalization. NMR spectroscopy provided insights into the chemical environments of specific nuclei, offering detailed information on molecular geometry and electronic distribution. MEP analysis mapped the electrostatic potential across the molecular surfaces, pinpointing regions of electrophilic and nucleophilic reactivity. Collectively, these analyses have enhanced the understanding of the electronic properties, reactivity, and potential pharmaceutical applications of RU-486 and its derivatives in breast cancer treatment.