Magnetic moments of odd-A aluminum isotopes in covariant density functional theory

The ground-state properties, especially the magnetic moments, of odd-A aluminum isotopes have been studied and well reproduced in covariant density functional theory after considering the rotational coupling. The present calculations support the rotational structure in the ground state of odd-A aluminum isotopes, i.e. the ground state 5/2~+ is built on the intrinsic state 5/2[202]. In addition, the contribution from the time-odd fields is also discussed.     

Center-of-mass correction and rotational correction in covariant density functional theory

Center-of-mass(c.m.) correction and rotational correction in even-even Ge isotopes are systematically investigated within the triaxially deformed relativistic Hartree-Bogoliubov model using the PC-PK1 force. The shell effect and deformation effect on the microscopic c.m. correction and rotational correction are discussed, and the importance of both corrections on reproducing the binding energy is demonstrated.     

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structure method in computational chemistry. To assess the ever-increasing number of approximate exchange-correlation functionals, this review benchmarks a total of 200 density functionals on a molecular database (MGCDB84) of nearly 5000 data points. The database employed, provided as Supplemental Data, is comprised of 84 data-sets and contains non-covalent interactions, isomerisation energies, thermochemistry, and barrier heights. In addition, the evolution of non-empirical and semi-empirical density functional design is reviewed, and guidelines are provided for the proper and effective use of density functionals. The most promising functional considered is ωB97M-V, a range-separated hybrid meta-GGA with VV10 nonlocal correlation, designed using a combinatorial approach. From the local GGAs, B97-D3, revPBE-D3, and BLYP-D3 are recommended, while from the local meta-GGAs, B97M-rV is the leading choice, followed by MS1-D3 and M06-L-D3. The best hybrid GGAs are ωB97X-V, ωB97X-D3, and ωB97X-D, while useful hybrid meta-GGAs (besides ωB97M-V) include ωM05-D, M06-2X-D3, and MN15. Ultimately, today's state-of-the-art functionals are close to achieving the level of accuracy desired for a broad range of chemical applications, and the principal remaining limitations are associated with systems that exhibit significant self-interaction/delocalisation errors and/or strong correlation effects.     

Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations

This study aims to understand the complexation of uranyl with amidoxime in aqueous solution under different pH levels using density functional theory calculations. The geometries, relative stabilities of complexes, and changes in Gibbs free energies for different complexing reactions were investigated. Amidoximate ions were gradually added to the equatorial plane of uranyl to understand the complexation process. We modelled the effect of pH by varying the number of OH^? and H₂O ligands accompanying amidoximate ions in the equatorial plane of uranyl. The ?² binding motif was the most favourable form, regardless of the uranyl/amidoximate ratio and the pH level. Compared with low and high pH, neutral pH condition was more beneficial to the complexation of uranyl with amidoxime.     

Effect of metal atoms on the electronic properties of metal oxide nanoclusters for use in drug delivery applications: a density functional theory study

To improve drug selectivity toward target cells, one interesting technique for drug delivery is to use nanostructured materials. Recent studies revealed that the fullerene-like nanoclusters can pass through cell walls and transport and release drugs in the target site. In this study, the reactivity, and electronic sensitivity of the Be12O12, Mg12O12, and Zn12O12 nanoclusters were investigated toward hydroxyurea (HU) anticancer drug using density functional theory calculations at gas phase and aqueous solution. Our results show that the electronic properties of Mg12O12 and Zn12O12 nanoclusters are significantly sensitive to the presence of HU and the nanoclusters may be a promising candidate for adsorption of this drug. The results show that all complexes are energetically favourable, especially in the aqueous phase. Also, our ultraviolet–visible results show that the electronic spectra of HU/(MO)12 complexes exhibit a blue shift toward lower wavelengths (higher energies). To go further and gain insight into the binding features of considered (MO)12 nanoclusters with HU drug, the Atoms in Molecules analysis was performed. Our results determine the electrostatic features of the HU/Mg12O12 and HU/Zn12O12 bonding. Consequently, the results demonstrated that the Mg12O12 and Zn12O12 nanoclusters could be used as potential carriers for the delivery of HU drug.