Costantino Zazza

Mechanically Interlocked Molecules: A Supramolecular Computational Picture of Rotaxane‐Based Switches, Shuttles, and Tristable Devices in Solution

This contribution highlights a coherent series of recent computational studies devoted to the theoretical characterization of mechanically interlocked molecules (MIMs)—specifically [2]rotaxane molecular shuttles and switches—in organic solvents. Combining density functional theory (DFT) and all‐atoms molecular dynamics...