Computational modeling of the Nb -CO chemisorption process.

Context: The transition metal niobium (Nb) has attracted considerable attention from the scientific community due to its intriguing electronic properties and applications in catalysts suitable for chemical reactions. Thus, this work investigates the adsorption of the atmospheric polluting gas carbon monoxide (CO) by the niobium cluster (Nb ), to describe the reactive nature of Nb . This entire study was carried out by applying the Coupled-Cluster method and Density Functional Theory (through the HSE06 functional) and the def2-QZVP plus Def2-TZVP/C auxiliary basis set functions.

Unveiling the Role of Electronic, Vibrational, and Optical Features of the 1T' WSe Monolayer.

Understanding the optoelectronic profile and chemical stability of transition-metal dichalcogenides (TMDs) is crucial for advancing two-dimensional (2D) material applications, particularly in electronics, optoelectronics, and energy devices. Here, we investigate the structural, electronic, optical, and excitonic properties of the 1T' WSe monolayer. Phonon dispersion analysis confirmed the thermodynamic stability of this system.

Caprylate Salts Based on Amines as Volatile Corrosion Inhibitors for Metallic Zinc: Theoretical and Experimental Studies.

The interaction of volatile corrosion inhibitors (VCI), caprylate salt derivatives from amines, with zinc metallic surfaces is assessed by density functional theory (DFT) computer simulations, electrochemical impedance (EIS) measurements and humid chamber tests. The results obtained by the different methods were compared, and linear correlations were obtained between theoretical and experimental data. The correlations between experimental and theoretical results showed that the molecular size is the determining factor in the inhibition efficiency.

Computational and experimental approaches for development of methotrexate nanosuspensions by bottom-up nanoprecipitation.

Development of nanosuspensions offers a promising tool for formulations involving poorly water-soluble drugs. In this study, methotrexate (MTX) nanosuspensions were prepared using a bottom-up process based on acid-base neutralization reactions. Computational studies were performed to determine structural and electronic properties for isolated molecules and molecular clusters in order to evaluate the mechanism of MTX nanoparticle formation.

Tunable spin and valley dependent magneto-optical absorption in molybdenum disulfide quantum dots.

Photonic quantum computer, quantum communication, quantum metrology and quantum optical technologies rely on the single-photon source (SPS). However, the SPS with valley-polarization remains elusive and the tunability of magneto-optical transition frequency and emission/absorption intensity is restricted, in spite of being highly in demand for valleytronic applications. Here we report a new class of SPSs based on carriers spatially localized in two-dimensional monolayer transition metal dichalcogenide quantum dots (QDs).

Electronic properties of Fibonacci and random Si-Ge chains.

In this paper we address a theoretical calculation of the electronic spectra of an Si-Ge atomic chain that is arranged in a Fibonacci quasi-periodic sequence, by using a semi-empirical quantum method based on the Hückel extended model. We apply the Fibonacci substitutional sequences in the atomic building blocks A(Si) and B(Ge) through the inflation rule or a recursion relation. In our ab initio calculations we use only a single point, which is sufficient for considering all the orbitals and charge distribution across the entire system.

Molecular dynamics of carbon nanotube bundles as molecular sieves.

In this work we investigate a system composed by a bundle of carbon nanotube (BuCNT) confronted with fatty acid surrounded. The system consists of a rigid open nanotube and the oleic acid (OA) working as probe relaxing due the interaction with BuCNT. The OA has in his form an asymmetric shape with COOH termination provoking a close BuCNT interaction mainly by van der Waals (vdW) force field.