Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis

Publication date: March–April 2021Source: Mendeleev Communications, Volume 31, Issue 2Author(s): Anna M. Kulakova, Maria G. Khrenova

Source: Mendeleev Communications - April 1, 2021 Category: Chemistry Source Type: research