Time-dependent density functional theory is the method of choice to efficiently calculate excitation spectra with the functional and basis set choice allowing one to compromise between accuracy and computational cost. In this work, the performance of different functionals as well as the second-order approximate coupled cluster singles and doubles model CC2 is evaluated by comparing the results to experimental results of the example molecule tetraphenyldibenzoperiflanthene (DBP). The choice of the functional has a significant impact on the calculated spectrum of DBP. The performance of a number of different functionals was evaluated, quantified, and, where possible, discussed. The best functional, tuned-CAM-B3LYP, is used to investigate DBP on a surface of hexagonal boron nitride (h-BN). The resulting spectrum shows excellent agreement with experimental results for a monolayer of DBP on h-BN.

Boron added steels in quenched and tempered condition have been widely used in applications where good mechanical properties and low cost are required. In this study, impact resistance of DIN 39MnCrB6-2 steel grade was investigated due to its criticality in automotive components. Metastable phase diagrams were built to guide heat treatments. The influence heat treatment parameters and initial microstructure were evaluated. Impact toughness results showed low absorbed energy (

Error between each predicted value and manufacturer’s published value.