Saturn Systems.
J Comput Chem. 2016 Jan 15;37(2):194-209. doi: 10.1002/jcc.23979. Epub 2015 Jun 19.
J Comput Chem. 2016.
PMID: 26096724
Binding enthalpies and binding free energies in dichloromethane and toluene have been computed. The effect of an encapsulated lithium cation is accessed by comparing C60 @(C6 H4 )10 and [Li@C60 @(C6 H4 )10 ](+). The [Li@C60 ](+) cation is a much better accept …
Binding enthalpies and binding free energies in dichloromethane and toluene have been computed. The effect of an encapsulated lithium …