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Precision shooting: Sampling long transition pathways
M. Grünwald, P. L. Geissler, C. Dellago
The kinetics of collective rearrangements in solution, such as protein folding and nanocrystal phase transitions, often involve free energy barriers that are both long and rough. A…
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…
Accurate determination of crystal structures based on averaged local bond order parameters
Wolfgang Lechner, Christoph Dellago
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here w…
Displacement fields of point defects in two-dimensional colloidal crystals
Wolfgang Lechner, Elisabeth Schöll-Paschinger, Christoph Dellago
Point defects such as interstitials, vacancies, and impurities in otherwise perfect crystals induce complex displacement fields that are of long-range nature. In the present paper…