This work provides a procedure and database for obtaining the vibrational frequency scale factors that align quantum chemically computed harmonic frequencies with experimental vibrational spectroscopic data. The database comprises 441 molecules of various sizes, from diatomics to the buckminsterfullerene C₆₀. We provide scale factors for 27 dispersion‐corrected methods, 24 of which are DF‐Dn/B with DF=BLYP, PBE, B3LYP, PBE0, Dn=D3(BJ), D4, and B=6‐31G, def2‐SVP, def2‐TZVP, and three of them are the 3c‐family composite methods (HF‐3c, PBEh‐3c, and r²SCAN‐3c). The two scale factors are derived for each method: the absolute scaling, minimizing the absolute deviation of the scaled harmonic frequency from the experimental value, and the relative scaling, which minimizes an analogous relative deviation. The absolute type of scaling is recommended for frequencies above 2000 cm⁻¹, while the relative scaling is optimal for frequencies below 2000 cm⁻¹.

Finding new efficient thermoelectric materials is a significant challenge for materials science. It is crucial to have a comprehensive understanding of material-property relationships to develop new materials successfully, given that minor structural or compositional changes can result in significant property changes. This paper extensively utilizes advanced theoretical approaches and investigates the impact of n- and p-type impurities on the mechanical characteristics of PbTe thermoelectric materials. n- and p-type doping of PbTe were studied using various techniques, including elastic tensor calculations, crystal orbital Hamilton population method, and local vibrational theory. Our findings reveal the specific ways in which doping type affects the material's mechanical properties. This information can aid researchers in optimizing PbTe doping strategies.

A series of POCN^R POCN^R2 and POCOP pincer complexes of Ni(ii) were prepared and their catalytic activities in deoxygenative hydroboration of amides were investigated, resulting in efficient and selective deoxygenation of secondary amides to amines.

High-throughput search for new crystal structures is extensively assisted by data-driven solutions. Here we address their prospects for more narrowly focused applications in a data-efficient manner. To verify and experimentally validate the proposed approach, we consider the structure of higher tungsten borides, WB_4.2, and eight metals as W substituents to set a search space comprising 375k+ inequivalent crystal structures for solid solutions. Their thermodynamic properties are predicted with errors of a few meV/atom using graph neural networks fine-tuned on the DFT-derived properties of ca. 200 entries. Among the substituents considered, Ta provides the widest range of predicted stable concentrations and leads to the most considerable changes in mechanical properties. The vacuumless arc plasma method is used to perform synthesis of higher tungsten borides with different concentrations of Ta. Vickers hardness of WB_5-x samples with different Ta contents is measured, showing increase in hardness.

Formation of carbon propeller-like molecules (CPLMs) from starphenes on a graphene substrate due to hydrogen loss under electron irradiation is demonstrated with molecular dynamics simulations using the CompuTEM algorithm and DFT calculations.