52 citations
2 papers
q-bio.BM2005★ 52 cited
Activation and Protonation of Dinitrogen at the FeMo-Cofactor of Nitrogenase
Johannes Kaestner, Sascha Hemmen, Peter E. Bloechl
The protonation of N2 bound to the active center of nitrogenase has been investigated using state-of-the-art DFT calculations. Dinitrogen in the bridging mode is activated by formi…
cond-mat.mtrl-sci2005★ 5 cited
Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon
Clemens J. Foerst, Christopher R. Ashman, Karlheinz Schwarz +1
The replacement of SiO2 by so-called high-k oxides is one of the major challenges for the semiconductor industry to date. Based on electronic structure calculations and ab-initio m…