Bernhard Reischl

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TL;DR: This work argues that two wide classes of atomic force microscope tip should lead to at least qualitative agreement with their model and represent a significant fraction of AFM tips as currently prepared, and puts forward a simple one-to-one force to water density relationship.

TL;DR: Two methods of calculating free energy profiles from atomistic molecular dynamics simulations, umbrella sampling and free energy perturbation, are compared on two model surfaces, calcium fluoride and calcium carbonate to demonstrate that both effectively provide equivalent freeEnergy profiles but offer different possibilities in terms of efficiency, constraints, and analysis of the free energy components.

TL;DR: It is demonstrated that point defects on the most stable and naturally abundant calcite (10.4) surface can be resolved using high-resolution 3D AFM-even within the fifth hydration layer, corroborated by molecular dynamics simulations.

TL;DR: In this article, the authors studied the statistics of electric fields in liquid water using molecular dynamics computer simulations with particular focus on the strong but rare fields that drive dissociation, and found that the important contributions to the electric field acting on OH bonds stem from water molecules less than 7 A away.