Systematic studies allow to test/validate commonly employed ab initio approaches with respect to efficiency and accuracy in predicting thermodynamic materials properties.
Spin-polarized STM is a unique experimental tool that allows to study surface nanomagnetism with down to single-atom resolution. Predictive power and applicability of the first principles calculations for SP-STM is analyzed on a model case of antiferromegnetic η-MnN surfaces.
The formation of secondary structure motifs (alpha-helices, beta-sheets etc.) constitutes a key step in the protein folding process.
