PCCP Blog

‘HOT’ paper – investigating a molecular shuttle with nano-technological applications

Molecular dynamics simulations and DFT calculations support experimental observations providing some insights into mechanical and electronic properties of a molecular shuttle working in acetonitrile solution.

Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments
Giordano Mancini, Costantino Zazza, Massimiliano Aschi and Nico Sanna
Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP01773F