Inside Cover, Volume 34, Issue 22


Abstract

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The cover image, designed by Stanislav Standara, shows a snapshot from the molecular dynamics simulation of the Xe@C60 system enclosed in a box of benzene molecules. The graph represents fluctuations of the calculated 129Xe NMR chemical shift during the simulation. Combining molecular dynamics and quantum chemical calculations, Stanislav Standara, Petr Kulhánek, Radek Marek, and Michal Straka on page 1890 identify how different physical effects, such as relativity, dynamics, and explicit solvent, affect the 129Xe chemical shift of the Xe atom enclosed in the C60 cage. Developed computational protocol can be used for theoretical simulations of NMR parameters in Xe atom guest–host systems.

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