37 citations · 37 across the 4 of their papers we have counts for
4 papers
Point defects in two-dimensional colloidal crystals: simulation vs. elasticity theory
Wolfgang Lechner, Christoph Dellago
Using numerical and analytical calculations we study the structure of vacancies and interstitials in two-dimensional colloidal crystals. In particular, we compare the displacement…
Biasing the center of charge in molecular dynamics simulations with empirical valence bond models: free energetics of an excess proton in a water droplet
Jürgen Köfinger, Christoph Dellago
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficientl…
On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations
Wolfgang Lechner, Christoph Dellago
According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although e…
Surface Driven Bulk Reconstruction of Gold Nanorods
Yanting Wang, S. Teitel, Christoph Dellago
Molecular dynamic simulations are used to study the heating of a gold nanorod of 2624 atoms. We show that roughening of surface {110} facets leads to a shape transformation and str…