307 citations · 372 across the 3 of their papers we have counts for
3 papers
Dynamical dimer method for the determination of transition states with ab initio molecular dynamics
Alexander Poddey, Peter E. Blöchl
A dynamical formulation of the dimer method for the determination of transition states is presented. The method is suited for ab-initio molecular dynamics using the fictitious Lagr…
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…
The interface between silicon and a high-k oxide
Clemens J. Foerst, Christopher R. Ashman, Karlheinz Schwarz +1
The ability to follow Moore's Law has been the basis of the tremendous success of the semiconductor industry in the past decades. To date, the greatest challenge for device scaling…