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Search Publications by: Christoph Rohmann (Assoc)

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Displaying 1 - 4 of 4

Metal adsorbate interactions and the convergence of density functional calculations

February 10, 2020
Author(s)
Christoph Rohmann, Maicol A. Ochoa, Michael P. Zwolak
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process to discover

Optimal transport and colossal ionic mechano-conductance in graphene crown ethers

July 12, 2019
Author(s)
Subin Sahu, Justin E. Elenewski, Christoph Rohmann, Michael P. Zwolak
Biological ion channels balance electrostatics and hydration, yielding large ion selectivities alongside high transport rates. These macromolecular systems are often interrogated through point mutations of their pore domain, limiting the scope of